USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=1 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 15:sc= 0.524 USER MOD Single : A 4 GLN : amide:sc= -0.563 K(o=-0.56,f=-2.3!) USER MOD Single : A 8 ASN : amide:sc= -5.88! C(o=-5.9!,f=-11!) USER MOD Single : A 17 GLN : amide:sc= -1.51 X(o=-1.5,f=-1.2) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 12.119 10.901 -0.473 1.00 0.00 C HETATM 2 O1 SIN A 1 12.326 9.715 -0.308 1.00 0.00 O HETATM 3 C2 SIN A 1 10.940 11.386 -1.326 1.00 0.00 C HETATM 4 C3 SIN A 1 11.457 11.889 -2.698 1.00 0.00 C HETATM 5 C4 SIN A 1 12.495 13.016 -2.502 1.00 0.00 C HETATM 6 O3 SIN A 1 13.666 12.717 -2.668 1.00 0.00 O HETATM 7 O4 SIN A 1 12.057 14.112 -2.194 1.00 0.00 O HETATM 0 H32 SIN A 1 11.907 11.063 -3.249 1.00 0.00 H new HETATM 0 H31 SIN A 1 10.623 12.255 -3.296 1.00 0.00 H new HETATM 0 H22 SIN A 1 10.226 10.575 -1.471 1.00 0.00 H new HETATM 0 H21 SIN A 1 10.411 12.188 -0.810 1.00 0.00 H new ATOM 12 N THR A 2 12.851 11.859 0.041 1.00 0.00 N ATOM 13 CA THR A 2 14.042 11.572 0.897 1.00 0.00 C ATOM 14 C THR A 2 13.615 10.843 2.177 1.00 0.00 C ATOM 15 O THR A 2 14.324 9.992 2.679 1.00 0.00 O ATOM 16 CB THR A 2 14.723 12.912 1.239 1.00 0.00 C ATOM 17 OG1 THR A 2 14.956 13.525 -0.024 1.00 0.00 O ATOM 18 CG2 THR A 2 16.133 12.695 1.818 1.00 0.00 C ATOM 0 HA THR A 2 14.740 10.926 0.364 1.00 0.00 H new ATOM 0 HB THR A 2 14.109 13.470 1.945 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.432 13.065 -0.713 1.00 0.00 H new ATOM 0 HG21 THR A 2 16.584 13.660 2.048 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.065 12.100 2.729 1.00 0.00 H new ATOM 0 HG23 THR A 2 16.750 12.171 1.088 1.00 0.00 H new ATOM 26 N ARG A 3 12.452 11.212 2.652 1.00 0.00 N ATOM 27 CA ARG A 3 11.876 10.604 3.893 1.00 0.00 C ATOM 28 C ARG A 3 11.681 9.085 3.730 1.00 0.00 C ATOM 29 O ARG A 3 11.669 8.357 4.703 1.00 0.00 O ATOM 30 CB ARG A 3 10.518 11.282 4.198 1.00 0.00 C ATOM 31 CG ARG A 3 9.670 11.428 2.902 1.00 0.00 C ATOM 32 CD ARG A 3 8.178 11.527 3.257 1.00 0.00 C ATOM 33 NE ARG A 3 7.721 10.181 3.721 1.00 0.00 N ATOM 34 CZ ARG A 3 6.451 9.872 3.786 1.00 0.00 C ATOM 35 NH1 ARG A 3 5.521 10.726 3.450 1.00 0.00 N ATOM 36 NH2 ARG A 3 6.111 8.682 4.195 1.00 0.00 N ATOM 0 H ARG A 3 11.864 11.926 2.222 1.00 0.00 H new ATOM 0 HA ARG A 3 12.569 10.763 4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.969 10.693 4.933 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.688 12.264 4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.981 12.317 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.840 10.573 2.248 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.021 12.272 4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.601 11.847 2.390 1.00 0.00 H new ATOM 0 HE ARG A 3 8.416 9.486 3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.778 11.659 3.128 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.538 10.460 3.510 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.830 8.008 4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.126 8.424 4.252 1.00 0.00 H new ATOM 50 N GLN A 4 11.536 8.670 2.495 1.00 0.00 N ATOM 51 CA GLN A 4 11.337 7.223 2.162 1.00 0.00 C ATOM 52 C GLN A 4 12.542 6.673 1.383 1.00 0.00 C ATOM 53 O GLN A 4 12.615 5.488 1.121 1.00 0.00 O ATOM 54 CB GLN A 4 10.055 7.091 1.321 1.00 0.00 C ATOM 55 CG GLN A 4 8.820 7.384 2.207 1.00 0.00 C ATOM 56 CD GLN A 4 7.760 8.134 1.389 1.00 0.00 C ATOM 57 OE1 GLN A 4 7.966 9.247 0.950 1.00 0.00 O ATOM 58 NE2 GLN A 4 6.611 7.558 1.165 1.00 0.00 N ATOM 0 H GLN A 4 11.548 9.289 1.684 1.00 0.00 H new ATOM 0 HA GLN A 4 11.244 6.645 3.082 1.00 0.00 H new ATOM 0 HB2 GLN A 4 10.086 7.785 0.481 1.00 0.00 H new ATOM 0 HB3 GLN A 4 9.985 6.087 0.902 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.405 6.451 2.589 1.00 0.00 H new ATOM 0 HG3 GLN A 4 9.114 7.979 3.071 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.429 6.623 1.530 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.894 8.043 0.625 1.00 0.00 H new ATOM 67 N ALA A 5 13.455 7.550 1.036 1.00 0.00 N ATOM 68 CA ALA A 5 14.671 7.129 0.273 1.00 0.00 C ATOM 69 C ALA A 5 15.547 6.167 1.087 1.00 0.00 C ATOM 70 O ALA A 5 16.321 5.419 0.525 1.00 0.00 O ATOM 71 CB ALA A 5 15.483 8.373 -0.095 1.00 0.00 C ATOM 0 H ALA A 5 13.408 8.546 1.251 1.00 0.00 H new ATOM 0 HA ALA A 5 14.347 6.604 -0.626 1.00 0.00 H new ATOM 0 HB1 ALA A 5 16.372 8.076 -0.652 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.874 9.036 -0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 5 15.782 8.894 0.814 1.00 0.00 H new ATOM 77 N ARG A 6 15.400 6.215 2.388 1.00 0.00 N ATOM 78 CA ARG A 6 16.201 5.321 3.281 1.00 0.00 C ATOM 79 C ARG A 6 15.798 3.853 3.059 1.00 0.00 C ATOM 80 O ARG A 6 16.593 2.955 3.257 1.00 0.00 O ATOM 81 CB ARG A 6 15.944 5.744 4.747 1.00 0.00 C ATOM 82 CG ARG A 6 16.792 4.905 5.744 1.00 0.00 C ATOM 83 CD ARG A 6 18.310 5.126 5.514 1.00 0.00 C ATOM 84 NE ARG A 6 18.825 4.072 4.580 1.00 0.00 N ATOM 85 CZ ARG A 6 19.066 2.848 4.985 1.00 0.00 C ATOM 86 NH1 ARG A 6 18.867 2.485 6.223 1.00 0.00 N ATOM 87 NH2 ARG A 6 19.514 1.970 4.130 1.00 0.00 N ATOM 0 H ARG A 6 14.755 6.839 2.873 1.00 0.00 H new ATOM 0 HA ARG A 6 17.263 5.413 3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.181 6.801 4.868 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.886 5.626 4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 6 16.533 5.179 6.767 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.554 3.848 5.628 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.486 6.117 5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.844 5.081 6.463 1.00 0.00 H new ATOM 0 HE ARG A 6 18.992 4.313 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.516 3.160 6.902 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.063 1.526 6.511 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.673 2.239 3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.705 1.015 4.433 1.00 0.00 H new ATOM 101 N ARG A 7 14.569 3.660 2.644 1.00 0.00 N ATOM 102 CA ARG A 7 14.051 2.284 2.391 1.00 0.00 C ATOM 103 C ARG A 7 14.665 1.799 1.081 1.00 0.00 C ATOM 104 O ARG A 7 15.013 0.643 0.954 1.00 0.00 O ATOM 105 CB ARG A 7 12.510 2.340 2.290 1.00 0.00 C ATOM 106 CG ARG A 7 11.915 0.926 2.048 1.00 0.00 C ATOM 107 CD ARG A 7 11.940 0.089 3.349 1.00 0.00 C ATOM 108 NE ARG A 7 12.009 -1.361 2.978 1.00 0.00 N ATOM 109 CZ ARG A 7 13.149 -1.956 2.718 1.00 0.00 C ATOM 110 NH1 ARG A 7 14.285 -1.313 2.770 1.00 0.00 N ATOM 111 NH2 ARG A 7 13.146 -3.221 2.401 1.00 0.00 N ATOM 0 H ARG A 7 13.898 4.408 2.469 1.00 0.00 H new ATOM 0 HA ARG A 7 14.316 1.599 3.197 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.097 2.760 3.207 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.219 3.005 1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.890 1.015 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.484 0.415 1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.799 0.365 3.961 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.048 0.286 3.944 1.00 0.00 H new ATOM 0 HE ARG A 7 11.145 -1.901 2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.300 -0.324 3.018 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.157 -1.800 2.563 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.265 -3.734 2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.024 -3.698 2.196 1.00 0.00 H new ATOM 125 N ASN A 8 14.778 2.712 0.147 1.00 0.00 N ATOM 126 CA ASN A 8 15.367 2.343 -1.170 1.00 0.00 C ATOM 127 C ASN A 8 16.878 2.130 -0.988 1.00 0.00 C ATOM 128 O ASN A 8 17.475 1.318 -1.669 1.00 0.00 O ATOM 129 CB ASN A 8 15.040 3.491 -2.193 1.00 0.00 C ATOM 130 CG ASN A 8 16.184 4.496 -2.414 1.00 0.00 C ATOM 131 OD1 ASN A 8 16.057 5.666 -2.116 1.00 0.00 O ATOM 132 ND2 ASN A 8 17.310 4.090 -2.934 1.00 0.00 N ATOM 0 H ASN A 8 14.490 3.686 0.241 1.00 0.00 H new ATOM 0 HA ASN A 8 14.947 1.415 -1.559 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.778 3.042 -3.151 1.00 0.00 H new ATOM 0 HB3 ASN A 8 14.161 4.032 -1.843 1.00 0.00 H new ATOM 0 HD21 ASN A 8 18.070 4.753 -3.086 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.430 3.110 -3.189 1.00 0.00 H new ATOM 139 N ARG A 9 17.437 2.875 -0.066 1.00 0.00 N ATOM 140 CA ARG A 9 18.899 2.784 0.234 1.00 0.00 C ATOM 141 C ARG A 9 19.152 1.454 0.951 1.00 0.00 C ATOM 142 O ARG A 9 20.205 0.863 0.817 1.00 0.00 O ATOM 143 CB ARG A 9 19.315 3.966 1.146 1.00 0.00 C ATOM 144 CG ARG A 9 20.222 4.970 0.385 1.00 0.00 C ATOM 145 CD ARG A 9 19.455 6.268 0.050 1.00 0.00 C ATOM 146 NE ARG A 9 18.915 6.151 -1.340 1.00 0.00 N ATOM 147 CZ ARG A 9 18.624 7.213 -2.052 1.00 0.00 C ATOM 148 NH1 ARG A 9 18.786 8.421 -1.579 1.00 0.00 N ATOM 149 NH2 ARG A 9 18.160 7.060 -3.261 1.00 0.00 N ATOM 0 H ARG A 9 16.931 3.555 0.502 1.00 0.00 H new ATOM 0 HA ARG A 9 19.483 2.832 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.425 4.479 1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.843 3.586 2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.096 5.207 0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.586 4.511 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.643 6.423 0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.117 7.131 0.129 1.00 0.00 H new ATOM 0 HE ARG A 9 18.770 5.225 -1.743 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.147 8.555 -0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.552 9.230 -2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.028 6.123 -3.642 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.929 7.877 -3.826 1.00 0.00 H new ATOM 163 N ALA A 10 18.164 1.024 1.698 1.00 0.00 N ATOM 164 CA ALA A 10 18.290 -0.262 2.440 1.00 0.00 C ATOM 165 C ALA A 10 18.114 -1.387 1.437 1.00 0.00 C ATOM 166 O ALA A 10 18.770 -2.404 1.536 1.00 0.00 O ATOM 167 CB ALA A 10 17.209 -0.323 3.532 1.00 0.00 C ATOM 0 H ALA A 10 17.277 1.511 1.824 1.00 0.00 H new ATOM 0 HA ALA A 10 19.263 -0.350 2.923 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.296 -1.262 4.078 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.340 0.511 4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.223 -0.261 3.072 1.00 0.00 H new ATOM 173 N ARG A 11 17.229 -1.159 0.498 1.00 0.00 N ATOM 174 CA ARG A 11 16.968 -2.181 -0.555 1.00 0.00 C ATOM 175 C ARG A 11 18.216 -2.215 -1.449 1.00 0.00 C ATOM 176 O ARG A 11 18.464 -3.190 -2.129 1.00 0.00 O ATOM 177 CB ARG A 11 15.735 -1.768 -1.384 1.00 0.00 C ATOM 178 CG ARG A 11 14.434 -2.252 -0.700 1.00 0.00 C ATOM 179 CD ARG A 11 14.278 -3.794 -0.780 1.00 0.00 C ATOM 180 NE ARG A 11 14.377 -4.233 -2.211 1.00 0.00 N ATOM 181 CZ ARG A 11 15.439 -4.830 -2.697 1.00 0.00 C ATOM 182 NH1 ARG A 11 16.491 -5.084 -1.964 1.00 0.00 N ATOM 183 NH2 ARG A 11 15.445 -5.180 -3.953 1.00 0.00 N ATOM 0 H ARG A 11 16.676 -0.306 0.418 1.00 0.00 H new ATOM 0 HA ARG A 11 16.770 -3.161 -0.120 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.712 -0.684 -1.497 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.805 -2.191 -2.386 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.436 -1.941 0.345 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.576 -1.775 -1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.051 -4.280 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.318 -4.095 -0.362 1.00 0.00 H new ATOM 0 HE ARG A 11 13.586 -4.060 -2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.504 -4.816 -0.980 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.299 -5.550 -2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.633 -4.988 -4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.262 -5.645 -4.349 1.00 0.00 H new ATOM 197 N ARG A 12 18.960 -1.135 -1.409 1.00 0.00 N ATOM 198 CA ARG A 12 20.204 -1.028 -2.221 1.00 0.00 C ATOM 199 C ARG A 12 21.270 -1.922 -1.600 1.00 0.00 C ATOM 200 O ARG A 12 21.842 -2.741 -2.291 1.00 0.00 O ATOM 201 CB ARG A 12 20.679 0.443 -2.241 1.00 0.00 C ATOM 202 CG ARG A 12 21.648 0.658 -3.417 1.00 0.00 C ATOM 203 CD ARG A 12 22.060 2.142 -3.470 1.00 0.00 C ATOM 204 NE ARG A 12 23.263 2.268 -4.352 1.00 0.00 N ATOM 205 CZ ARG A 12 23.169 2.244 -5.659 1.00 0.00 C ATOM 206 NH1 ARG A 12 22.016 2.111 -6.259 1.00 0.00 N ATOM 207 NH2 ARG A 12 24.254 2.355 -6.373 1.00 0.00 N ATOM 0 H ARG A 12 18.751 -0.315 -0.839 1.00 0.00 H new ATOM 0 HA ARG A 12 20.017 -1.348 -3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.823 1.111 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.172 0.689 -1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.529 0.028 -3.297 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.172 0.367 -4.354 1.00 0.00 H new ATOM 0 HD2 ARG A 12 21.241 2.749 -3.856 1.00 0.00 H new ATOM 0 HD3 ARG A 12 22.284 2.509 -2.468 1.00 0.00 H new ATOM 0 HE ARG A 12 24.182 2.376 -3.923 1.00 0.00 H new ATOM 0 HH11 ARG A 12 21.162 2.023 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 12 21.970 2.095 -7.278 1.00 0.00 H new ATOM 0 HH21 ARG A 12 25.159 2.459 -5.913 1.00 0.00 H new ATOM 0 HH22 ARG A 12 24.198 2.338 -7.391 1.00 0.00 H new ATOM 221 N TRP A 13 21.507 -1.748 -0.319 1.00 0.00 N ATOM 222 CA TRP A 13 22.542 -2.603 0.334 1.00 0.00 C ATOM 223 C TRP A 13 22.035 -4.038 0.467 1.00 0.00 C ATOM 224 O TRP A 13 22.825 -4.953 0.581 1.00 0.00 O ATOM 225 CB TRP A 13 22.939 -2.003 1.749 1.00 0.00 C ATOM 226 CG TRP A 13 21.905 -1.878 2.889 1.00 0.00 C ATOM 227 CD1 TRP A 13 21.581 -0.665 3.436 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.195 -2.851 3.552 1.00 0.00 C ATOM 229 NE1 TRP A 13 20.716 -0.946 4.376 1.00 0.00 N ATOM 230 CE2 TRP A 13 20.418 -2.215 4.525 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.111 -4.239 3.450 1.00 0.00 C ATOM 232 CZ2 TRP A 13 19.581 -2.939 5.368 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.277 -4.972 4.290 1.00 0.00 C ATOM 234 CH2 TRP A 13 19.511 -4.322 5.250 1.00 0.00 C ATOM 0 H TRP A 13 21.042 -1.070 0.285 1.00 0.00 H new ATOM 0 HA TRP A 13 23.436 -2.616 -0.290 1.00 0.00 H new ATOM 0 HB2 TRP A 13 23.761 -2.609 2.131 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.336 -1.004 1.570 1.00 0.00 H new ATOM 0 HD1 TRP A 13 21.956 0.308 3.154 1.00 0.00 H new ATOM 0 HE1 TRP A 13 20.298 -0.221 4.959 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.702 -4.754 2.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 18.988 -2.428 6.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.225 -6.047 4.195 1.00 0.00 H new ATOM 0 HH2 TRP A 13 18.864 -4.889 5.902 1.00 0.00 H new ATOM 245 N ARG A 14 20.734 -4.202 0.446 1.00 0.00 N ATOM 246 CA ARG A 14 20.138 -5.570 0.565 1.00 0.00 C ATOM 247 C ARG A 14 20.346 -6.263 -0.787 1.00 0.00 C ATOM 248 O ARG A 14 20.652 -7.436 -0.845 1.00 0.00 O ATOM 249 CB ARG A 14 18.637 -5.447 0.888 1.00 0.00 C ATOM 250 CG ARG A 14 18.071 -6.823 1.332 1.00 0.00 C ATOM 251 CD ARG A 14 16.925 -7.259 0.395 1.00 0.00 C ATOM 252 NE ARG A 14 17.498 -7.630 -0.938 1.00 0.00 N ATOM 253 CZ ARG A 14 18.056 -8.796 -1.148 1.00 0.00 C ATOM 254 NH1 ARG A 14 18.146 -9.696 -0.204 1.00 0.00 N ATOM 255 NH2 ARG A 14 18.534 -9.062 -2.330 1.00 0.00 N ATOM 0 H ARG A 14 20.057 -3.445 0.351 1.00 0.00 H new ATOM 0 HA ARG A 14 20.606 -6.146 1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.486 -4.711 1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.097 -5.089 0.012 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.864 -7.571 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.707 -6.760 2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.390 -8.107 0.824 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.203 -6.450 0.282 1.00 0.00 H new ATOM 0 HE ARG A 14 17.452 -6.957 -1.703 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.776 -9.499 0.726 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.586 -10.596 -0.397 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.470 -8.367 -3.074 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.972 -9.965 -2.512 1.00 0.00 H new ATOM 269 N ALA A 15 20.169 -5.495 -1.834 1.00 0.00 N ATOM 270 CA ALA A 15 20.342 -6.028 -3.219 1.00 0.00 C ATOM 271 C ALA A 15 21.844 -6.264 -3.447 1.00 0.00 C ATOM 272 O ALA A 15 22.237 -7.087 -4.250 1.00 0.00 O ATOM 273 CB ALA A 15 19.805 -5.000 -4.221 1.00 0.00 C ATOM 0 H ALA A 15 19.909 -4.510 -1.786 1.00 0.00 H new ATOM 0 HA ALA A 15 19.796 -6.962 -3.353 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.928 -5.382 -5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.748 -4.820 -4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.357 -4.066 -4.116 1.00 0.00 H new ATOM 279 N ARG A 16 22.632 -5.513 -2.716 1.00 0.00 N ATOM 280 CA ARG A 16 24.120 -5.611 -2.802 1.00 0.00 C ATOM 281 C ARG A 16 24.573 -6.826 -1.975 1.00 0.00 C ATOM 282 O ARG A 16 25.565 -7.457 -2.285 1.00 0.00 O ATOM 283 CB ARG A 16 24.722 -4.311 -2.241 1.00 0.00 C ATOM 284 CG ARG A 16 26.185 -4.127 -2.716 1.00 0.00 C ATOM 285 CD ARG A 16 26.223 -3.222 -3.965 1.00 0.00 C ATOM 286 NE ARG A 16 25.722 -1.863 -3.583 1.00 0.00 N ATOM 287 CZ ARG A 16 25.670 -0.885 -4.452 1.00 0.00 C ATOM 288 NH1 ARG A 16 26.053 -1.051 -5.690 1.00 0.00 N ATOM 289 NH2 ARG A 16 25.225 0.279 -4.069 1.00 0.00 N ATOM 0 H ARG A 16 22.295 -4.820 -2.048 1.00 0.00 H new ATOM 0 HA ARG A 16 24.453 -5.740 -3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.122 -3.460 -2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.689 -4.331 -1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.782 -3.686 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.626 -5.097 -2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.239 -3.156 -4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.605 -3.644 -4.758 1.00 0.00 H new ATOM 0 HE ARG A 16 25.415 -1.696 -2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 16 26.402 -1.958 -5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.003 -0.273 -6.348 1.00 0.00 H new ATOM 0 HH21 ARG A 16 24.924 0.418 -3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 16 25.178 1.051 -4.734 1.00 0.00 H new ATOM 303 N GLN A 17 23.813 -7.100 -0.942 1.00 0.00 N ATOM 304 CA GLN A 17 24.095 -8.245 -0.024 1.00 0.00 C ATOM 305 C GLN A 17 22.847 -9.141 -0.017 1.00 0.00 C ATOM 306 O GLN A 17 22.134 -9.236 0.965 1.00 0.00 O ATOM 307 CB GLN A 17 24.388 -7.690 1.395 1.00 0.00 C ATOM 308 CG GLN A 17 25.697 -6.853 1.395 1.00 0.00 C ATOM 309 CD GLN A 17 25.399 -5.393 1.771 1.00 0.00 C ATOM 310 OE1 GLN A 17 24.798 -5.105 2.788 1.00 0.00 O ATOM 311 NE2 GLN A 17 25.800 -4.439 0.976 1.00 0.00 N ATOM 0 H GLN A 17 22.985 -6.560 -0.692 1.00 0.00 H new ATOM 0 HA GLN A 17 24.961 -8.822 -0.349 1.00 0.00 H new ATOM 0 HB2 GLN A 17 23.555 -7.072 1.729 1.00 0.00 H new ATOM 0 HB3 GLN A 17 24.477 -8.514 2.103 1.00 0.00 H new ATOM 0 HG2 GLN A 17 26.409 -7.279 2.102 1.00 0.00 H new ATOM 0 HG3 GLN A 17 26.162 -6.894 0.410 1.00 0.00 H new ATOM 0 HE21 GLN A 17 26.305 -4.667 0.120 1.00 0.00 H new ATOM 0 HE22 GLN A 17 25.608 -3.465 1.211 1.00 0.00 H new ATOM 320 N ARG A 18 22.625 -9.775 -1.141 1.00 0.00 N ATOM 321 CA ARG A 18 21.450 -10.688 -1.303 1.00 0.00 C ATOM 322 C ARG A 18 21.500 -11.844 -0.295 1.00 0.00 C ATOM 323 O ARG A 18 22.504 -12.509 -0.131 1.00 0.00 O ATOM 324 CB ARG A 18 21.448 -11.247 -2.737 1.00 0.00 C ATOM 325 CG ARG A 18 21.113 -10.119 -3.751 1.00 0.00 C ATOM 326 CD ARG A 18 22.103 -10.143 -4.933 1.00 0.00 C ATOM 327 NE ARG A 18 21.838 -11.368 -5.755 1.00 0.00 N ATOM 328 CZ ARG A 18 22.623 -12.418 -5.738 1.00 0.00 C ATOM 329 NH1 ARG A 18 23.698 -12.472 -4.996 1.00 0.00 N ATOM 330 NH2 ARG A 18 22.318 -13.441 -6.487 1.00 0.00 N ATOM 0 H ARG A 18 23.218 -9.698 -1.967 1.00 0.00 H new ATOM 0 HA ARG A 18 20.537 -10.122 -1.117 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.422 -11.677 -2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 18 20.717 -12.051 -2.821 1.00 0.00 H new ATOM 0 HG2 ARG A 18 20.095 -10.244 -4.119 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.155 -9.150 -3.253 1.00 0.00 H new ATOM 0 HD2 ARG A 18 21.987 -9.247 -5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.130 -10.148 -4.566 1.00 0.00 H new ATOM 0 HE ARG A 18 21.012 -11.386 -6.353 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.950 -11.680 -4.404 1.00 0.00 H new ATOM 0 HH12 ARG A 18 24.285 -13.306 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.482 -13.414 -7.071 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.915 -14.268 -6.489 1.00 0.00 H new HETATM 344 N NH2 A 19 20.430 -12.114 0.400 1.00 0.00 N TER 347 NH2 A 19