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 23:sc= 0.531 USER MOD Single : A 4 GLN : amide:sc= -2.45 K(o=-2.4,f=-0.94) USER MOD Single : A 8 ASN : amide:sc= -5.04! K(o=-5!,f=0.51) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 15.061 11.861 -0.930 1.00 0.00 C HETATM 2 O1 SIN A 1 14.833 11.010 -0.092 1.00 0.00 O HETATM 3 C2 SIN A 1 14.104 13.042 -1.138 1.00 0.00 C HETATM 4 C3 SIN A 1 13.275 12.816 -2.427 1.00 0.00 C HETATM 5 C4 SIN A 1 14.205 12.725 -3.657 1.00 0.00 C HETATM 6 O3 SIN A 1 14.437 11.606 -4.087 1.00 0.00 O HETATM 7 O4 SIN A 1 14.636 13.779 -4.095 1.00 0.00 O HETATM 0 H32 SIN A 1 12.692 11.900 -2.336 1.00 0.00 H new HETATM 0 H31 SIN A 1 12.566 13.633 -2.559 1.00 0.00 H new HETATM 0 H22 SIN A 1 13.440 13.141 -0.279 1.00 0.00 H new HETATM 0 H21 SIN A 1 14.668 13.972 -1.214 1.00 0.00 H new ATOM 12 N THR A 2 16.107 11.870 -1.718 1.00 0.00 N ATOM 13 CA THR A 2 17.157 10.805 -1.673 1.00 0.00 C ATOM 14 C THR A 2 17.793 10.703 -0.281 1.00 0.00 C ATOM 15 O THR A 2 18.159 9.631 0.162 1.00 0.00 O ATOM 16 CB THR A 2 18.218 11.151 -2.739 1.00 0.00 C ATOM 17 OG1 THR A 2 17.482 11.214 -3.955 1.00 0.00 O ATOM 18 CG2 THR A 2 19.209 9.994 -2.959 1.00 0.00 C ATOM 0 HA THR A 2 16.710 9.833 -1.882 1.00 0.00 H new ATOM 0 HB THR A 2 18.759 12.050 -2.443 1.00 0.00 H new ATOM 0 HG1 THR A 2 16.538 11.385 -3.757 1.00 0.00 H new ATOM 0 HG21 THR A 2 19.939 10.279 -3.717 1.00 0.00 H new ATOM 0 HG22 THR A 2 19.724 9.773 -2.024 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.667 9.109 -3.292 1.00 0.00 H new ATOM 26 N ARG A 3 17.898 11.840 0.359 1.00 0.00 N ATOM 27 CA ARG A 3 18.492 11.918 1.729 1.00 0.00 C ATOM 28 C ARG A 3 17.597 11.159 2.723 1.00 0.00 C ATOM 29 O ARG A 3 18.079 10.551 3.660 1.00 0.00 O ATOM 30 CB ARG A 3 18.603 13.409 2.119 1.00 0.00 C ATOM 31 CG ARG A 3 19.600 13.617 3.280 1.00 0.00 C ATOM 32 CD ARG A 3 21.020 14.006 2.679 1.00 0.00 C ATOM 33 NE ARG A 3 21.059 15.334 1.771 1.00 0.00 N ATOM 34 CZ ARG A 3 21.294 16.310 2.598 1.00 0.00 C ATOM 35 NH1 ARG A 3 20.293 16.889 3.249 1.00 0.00 N ATOM 36 NH2 ARG A 3 22.526 16.684 2.717 1.00 0.00 N ATOM 0 H ARG A 3 17.590 12.736 -0.018 1.00 0.00 H new ATOM 0 HA ARG A 3 19.481 11.461 1.748 1.00 0.00 H new ATOM 0 HB2 ARG A 3 18.924 13.990 1.254 1.00 0.00 H new ATOM 0 HB3 ARG A 3 17.622 13.785 2.409 1.00 0.00 H new ATOM 0 HG2 ARG A 3 19.244 14.404 3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 3 19.679 12.708 3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.720 14.133 3.505 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.381 13.169 2.081 1.00 0.00 H new ATOM 0 HE ARG A 3 20.927 15.397 0.761 1.00 0.00 H new ATOM 0 HH11 ARG A 3 19.336 16.569 3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 3 20.481 17.654 3.897 1.00 0.00 H new ATOM 0 HH21 ARG A 3 23.255 16.218 2.176 1.00 0.00 H new ATOM 0 HH22 ARG A 3 22.769 17.445 3.351 1.00 0.00 H new ATOM 50 N GLN A 4 16.313 11.230 2.471 1.00 0.00 N ATOM 51 CA GLN A 4 15.297 10.551 3.335 1.00 0.00 C ATOM 52 C GLN A 4 14.840 9.221 2.705 1.00 0.00 C ATOM 53 O GLN A 4 13.966 8.561 3.233 1.00 0.00 O ATOM 54 CB GLN A 4 14.097 11.514 3.510 1.00 0.00 C ATOM 55 CG GLN A 4 14.368 12.507 4.664 1.00 0.00 C ATOM 56 CD GLN A 4 15.543 13.431 4.313 1.00 0.00 C ATOM 57 OE1 GLN A 4 15.394 14.414 3.615 1.00 0.00 O ATOM 58 NE2 GLN A 4 16.729 13.146 4.777 1.00 0.00 N ATOM 0 H GLN A 4 15.917 11.743 1.683 1.00 0.00 H new ATOM 0 HA GLN A 4 15.733 10.315 4.306 1.00 0.00 H new ATOM 0 HB2 GLN A 4 13.924 12.061 2.584 1.00 0.00 H new ATOM 0 HB3 GLN A 4 13.192 10.944 3.717 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.475 13.102 4.857 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.590 11.958 5.579 1.00 0.00 H new ATOM 0 HE21 GLN A 4 16.863 12.322 5.364 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.522 13.747 4.553 1.00 0.00 H new ATOM 67 N ALA A 5 15.448 8.869 1.597 1.00 0.00 N ATOM 68 CA ALA A 5 15.099 7.597 0.883 1.00 0.00 C ATOM 69 C ALA A 5 15.948 6.453 1.468 1.00 0.00 C ATOM 70 O ALA A 5 16.674 5.776 0.767 1.00 0.00 O ATOM 71 CB ALA A 5 15.385 7.797 -0.617 1.00 0.00 C ATOM 0 H ALA A 5 16.183 9.417 1.150 1.00 0.00 H new ATOM 0 HA ALA A 5 14.047 7.342 1.011 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.139 6.884 -1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.778 8.619 -0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 5 16.441 8.029 -0.758 1.00 0.00 H new ATOM 77 N ARG A 6 15.816 6.285 2.760 1.00 0.00 N ATOM 78 CA ARG A 6 16.567 5.221 3.497 1.00 0.00 C ATOM 79 C ARG A 6 15.988 3.828 3.211 1.00 0.00 C ATOM 80 O ARG A 6 16.714 2.853 3.203 1.00 0.00 O ATOM 81 CB ARG A 6 16.489 5.542 5.007 1.00 0.00 C ATOM 82 CG ARG A 6 17.485 4.670 5.829 1.00 0.00 C ATOM 83 CD ARG A 6 18.930 5.378 5.884 1.00 0.00 C ATOM 84 NE ARG A 6 18.862 6.748 6.735 1.00 0.00 N ATOM 85 CZ ARG A 6 20.042 6.908 7.198 1.00 0.00 C ATOM 86 NH1 ARG A 6 20.421 6.343 8.344 1.00 0.00 N ATOM 87 NH2 ARG A 6 20.828 7.664 6.501 1.00 0.00 N ATOM 0 H ARG A 6 15.206 6.853 3.348 1.00 0.00 H new ATOM 0 HA ARG A 6 17.605 5.208 3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.710 6.597 5.167 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.474 5.371 5.364 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.104 4.525 6.840 1.00 0.00 H new ATOM 0 HG3 ARG A 6 17.573 3.682 5.377 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.656 4.700 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.276 5.589 4.872 1.00 0.00 H new ATOM 0 HE ARG A 6 18.053 7.354 6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.764 5.768 8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.369 6.485 8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.492 8.091 5.638 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.784 7.833 6.815 1.00 0.00 H new ATOM 101 N ARG A 7 14.698 3.778 2.983 1.00 0.00 N ATOM 102 CA ARG A 7 14.013 2.481 2.693 1.00 0.00 C ATOM 103 C ARG A 7 14.497 2.024 1.319 1.00 0.00 C ATOM 104 O ARG A 7 14.717 0.854 1.073 1.00 0.00 O ATOM 105 CB ARG A 7 12.482 2.688 2.666 1.00 0.00 C ATOM 106 CG ARG A 7 11.963 3.375 3.970 1.00 0.00 C ATOM 107 CD ARG A 7 10.501 4.073 3.683 1.00 0.00 C ATOM 108 NE ARG A 7 10.709 5.383 2.770 1.00 0.00 N ATOM 109 CZ ARG A 7 9.884 5.277 1.822 1.00 0.00 C ATOM 110 NH1 ARG A 7 8.568 5.307 1.994 1.00 0.00 N ATOM 111 NH2 ARG A 7 10.437 5.153 0.667 1.00 0.00 N ATOM 0 H ARG A 7 14.083 4.592 2.986 1.00 0.00 H new ATOM 0 HA ARG A 7 14.241 1.739 3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.213 3.297 1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.988 1.724 2.542 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.875 2.640 4.770 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.677 4.127 4.305 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.840 3.367 3.181 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.023 4.344 4.624 1.00 0.00 H new ATOM 0 HE ARG A 7 11.372 6.142 2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.178 5.421 2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.946 5.217 1.190 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.454 5.148 0.586 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.859 5.060 -0.168 1.00 0.00 H new ATOM 125 N ASN A 8 14.644 3.009 0.471 1.00 0.00 N ATOM 126 CA ASN A 8 15.110 2.764 -0.917 1.00 0.00 C ATOM 127 C ASN A 8 16.576 2.329 -0.853 1.00 0.00 C ATOM 128 O ASN A 8 16.977 1.386 -1.504 1.00 0.00 O ATOM 129 CB ASN A 8 14.966 4.060 -1.728 1.00 0.00 C ATOM 130 CG ASN A 8 13.531 4.580 -1.609 1.00 0.00 C ATOM 131 OD1 ASN A 8 12.709 4.401 -2.486 1.00 0.00 O ATOM 132 ND2 ASN A 8 13.191 5.229 -0.530 1.00 0.00 N ATOM 0 H ASN A 8 14.456 3.987 0.690 1.00 0.00 H new ATOM 0 HA ASN A 8 14.519 1.985 -1.399 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.667 4.810 -1.363 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.212 3.876 -2.774 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.240 5.583 -0.426 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.876 5.383 0.210 1.00 0.00 H new ATOM 139 N ARG A 9 17.315 3.051 -0.047 1.00 0.00 N ATOM 140 CA ARG A 9 18.771 2.775 0.148 1.00 0.00 C ATOM 141 C ARG A 9 18.962 1.383 0.760 1.00 0.00 C ATOM 142 O ARG A 9 19.979 0.749 0.554 1.00 0.00 O ATOM 143 CB ARG A 9 19.357 3.844 1.083 1.00 0.00 C ATOM 144 CG ARG A 9 20.904 3.839 1.010 1.00 0.00 C ATOM 145 CD ARG A 9 21.354 5.188 0.248 1.00 0.00 C ATOM 146 NE ARG A 9 20.757 5.194 -1.235 1.00 0.00 N ATOM 147 CZ ARG A 9 20.719 6.454 -1.566 1.00 0.00 C ATOM 148 NH1 ARG A 9 19.673 7.183 -1.209 1.00 0.00 N ATOM 149 NH2 ARG A 9 21.710 6.909 -2.256 1.00 0.00 N ATOM 0 H ARG A 9 16.961 3.838 0.496 1.00 0.00 H new ATOM 0 HA ARG A 9 19.284 2.806 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.977 4.827 0.805 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.035 3.656 2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.336 3.801 2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.260 2.959 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.001 6.062 0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 9 22.442 5.252 0.213 1.00 0.00 H new ATOM 0 HE ARG A 9 20.470 4.392 -1.796 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.911 6.757 -0.682 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.630 8.170 -1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.476 6.289 -2.518 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.727 7.889 -2.540 1.00 0.00 H new ATOM 163 N ALA A 10 17.971 0.952 1.500 1.00 0.00 N ATOM 164 CA ALA A 10 18.051 -0.389 2.144 1.00 0.00 C ATOM 165 C ALA A 10 17.954 -1.466 1.081 1.00 0.00 C ATOM 166 O ALA A 10 18.602 -2.489 1.183 1.00 0.00 O ATOM 167 CB ALA A 10 16.904 -0.539 3.153 1.00 0.00 C ATOM 0 H ALA A 10 17.113 1.472 1.684 1.00 0.00 H new ATOM 0 HA ALA A 10 19.002 -0.490 2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.961 -1.520 3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.986 0.236 3.915 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.949 -0.440 2.636 1.00 0.00 H new ATOM 173 N ARG A 11 17.146 -1.192 0.089 1.00 0.00 N ATOM 174 CA ARG A 11 16.964 -2.165 -1.024 1.00 0.00 C ATOM 175 C ARG A 11 18.285 -2.260 -1.799 1.00 0.00 C ATOM 176 O ARG A 11 18.555 -3.265 -2.428 1.00 0.00 O ATOM 177 CB ARG A 11 15.830 -1.662 -1.943 1.00 0.00 C ATOM 178 CG ARG A 11 15.198 -2.834 -2.738 1.00 0.00 C ATOM 179 CD ARG A 11 13.691 -3.097 -2.183 1.00 0.00 C ATOM 180 NE ARG A 11 12.726 -1.956 -2.755 1.00 0.00 N ATOM 181 CZ ARG A 11 11.565 -2.212 -2.226 1.00 0.00 C ATOM 182 NH1 ARG A 11 11.283 -1.739 -1.019 1.00 0.00 N ATOM 183 NH2 ARG A 11 10.735 -2.899 -2.934 1.00 0.00 N ATOM 0 H ARG A 11 16.604 -0.332 0.004 1.00 0.00 H new ATOM 0 HA ARG A 11 16.697 -3.151 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.064 -1.169 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.222 -0.917 -2.636 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.172 -2.597 -3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.803 -3.734 -2.627 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.340 -4.080 -2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.683 -3.087 -1.093 1.00 0.00 H new ATOM 0 HE ARG A 11 12.967 -1.197 -3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.973 -1.181 -0.516 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.376 -1.933 -0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.001 -3.217 -3.866 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.812 -3.125 -2.562 1.00 0.00 H new ATOM 197 N ARG A 12 19.063 -1.206 -1.722 1.00 0.00 N ATOM 198 CA ARG A 12 20.377 -1.174 -2.429 1.00 0.00 C ATOM 199 C ARG A 12 21.413 -1.995 -1.671 1.00 0.00 C ATOM 200 O ARG A 12 22.072 -2.820 -2.272 1.00 0.00 O ATOM 201 CB ARG A 12 20.878 0.289 -2.555 1.00 0.00 C ATOM 202 CG ARG A 12 19.859 1.168 -3.305 1.00 0.00 C ATOM 203 CD ARG A 12 19.764 0.648 -4.831 1.00 0.00 C ATOM 204 NE ARG A 12 21.212 0.657 -5.520 1.00 0.00 N ATOM 205 CZ ARG A 12 21.109 -0.120 -6.546 1.00 0.00 C ATOM 206 NH1 ARG A 12 21.130 -1.439 -6.382 1.00 0.00 N ATOM 207 NH2 ARG A 12 21.008 0.460 -7.683 1.00 0.00 N ATOM 0 H ARG A 12 18.839 -0.362 -1.195 1.00 0.00 H new ATOM 0 HA ARG A 12 20.240 -1.601 -3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 12 21.056 0.701 -1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.832 0.305 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.883 1.112 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.168 2.213 -3.279 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.351 -0.361 -4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.082 1.284 -5.396 1.00 0.00 H new ATOM 0 HE ARG A 12 22.039 1.168 -5.213 1.00 0.00 H new ATOM 0 HH11 ARG A 12 21.227 -1.835 -5.447 1.00 0.00 H new ATOM 0 HH12 ARG A 12 21.049 -2.055 -7.191 1.00 0.00 H new ATOM 0 HH21 ARG A 12 21.012 1.479 -7.738 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.923 -0.096 -8.534 1.00 0.00 H new ATOM 221 N TRP A 13 21.538 -1.760 -0.386 1.00 0.00 N ATOM 222 CA TRP A 13 22.549 -2.554 0.380 1.00 0.00 C ATOM 223 C TRP A 13 22.073 -3.993 0.559 1.00 0.00 C ATOM 224 O TRP A 13 22.878 -4.863 0.826 1.00 0.00 O ATOM 225 CB TRP A 13 22.836 -1.871 1.783 1.00 0.00 C ATOM 226 CG TRP A 13 21.737 -1.774 2.864 1.00 0.00 C ATOM 227 CD1 TRP A 13 21.300 -0.565 3.333 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.064 -2.769 3.539 1.00 0.00 C ATOM 229 NE1 TRP A 13 20.408 -0.864 4.243 1.00 0.00 N ATOM 230 CE2 TRP A 13 20.194 -2.143 4.439 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.078 -4.165 3.509 1.00 0.00 C ATOM 232 CZ2 TRP A 13 19.365 -2.881 5.277 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.250 -4.909 4.346 1.00 0.00 C ATOM 234 CH2 TRP A 13 19.393 -4.268 5.231 1.00 0.00 C ATOM 0 H TRP A 13 21.003 -1.077 0.150 1.00 0.00 H new ATOM 0 HA TRP A 13 23.481 -2.575 -0.186 1.00 0.00 H new ATOM 0 HB2 TRP A 13 23.676 -2.402 2.230 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.173 -0.855 1.579 1.00 0.00 H new ATOM 0 HD1 TRP A 13 21.620 0.418 3.021 1.00 0.00 H new ATOM 0 HE1 TRP A 13 19.909 -0.146 4.768 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.741 -4.676 2.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 18.701 -2.376 5.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.274 -5.988 4.307 1.00 0.00 H new ATOM 0 HH2 TRP A 13 18.752 -4.846 5.880 1.00 0.00 H new ATOM 245 N ARG A 14 20.785 -4.203 0.404 1.00 0.00 N ATOM 246 CA ARG A 14 20.213 -5.576 0.553 1.00 0.00 C ATOM 247 C ARG A 14 20.464 -6.327 -0.758 1.00 0.00 C ATOM 248 O ARG A 14 20.890 -7.466 -0.744 1.00 0.00 O ATOM 249 CB ARG A 14 18.701 -5.447 0.849 1.00 0.00 C ATOM 250 CG ARG A 14 18.022 -6.827 0.972 1.00 0.00 C ATOM 251 CD ARG A 14 17.566 -7.296 -0.480 1.00 0.00 C ATOM 252 NE ARG A 14 17.198 -6.130 -1.533 1.00 0.00 N ATOM 253 CZ ARG A 14 15.941 -5.945 -1.424 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.402 -5.404 -0.336 1.00 0.00 N ATOM 255 NH2 ARG A 14 15.263 -6.307 -2.449 1.00 0.00 N ATOM 0 H ARG A 14 20.105 -3.477 0.180 1.00 0.00 H new ATOM 0 HA ARG A 14 20.676 -6.125 1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.558 -4.888 1.774 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.222 -4.876 0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.712 -7.551 1.405 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.162 -6.768 1.639 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.364 -7.903 -0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.696 -7.944 -0.371 1.00 0.00 H new ATOM 0 HE ARG A 14 17.839 -5.641 -2.158 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.998 -5.123 0.443 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.392 -5.269 -0.280 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.737 -6.705 -3.260 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.249 -6.198 -2.454 1.00 0.00 H new ATOM 269 N ALA A 15 20.192 -5.656 -1.851 1.00 0.00 N ATOM 270 CA ALA A 15 20.396 -6.273 -3.200 1.00 0.00 C ATOM 271 C ALA A 15 21.894 -6.561 -3.372 1.00 0.00 C ATOM 272 O ALA A 15 22.286 -7.570 -3.926 1.00 0.00 O ATOM 273 CB ALA A 15 19.912 -5.291 -4.275 1.00 0.00 C ATOM 0 H ALA A 15 19.835 -4.701 -1.867 1.00 0.00 H new ATOM 0 HA ALA A 15 19.833 -7.202 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.056 -5.731 -5.262 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.854 -5.079 -4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.482 -4.364 -4.204 1.00 0.00 H new ATOM 279 N ARG A 16 22.671 -5.636 -2.872 1.00 0.00 N ATOM 280 CA ARG A 16 24.160 -5.733 -2.934 1.00 0.00 C ATOM 281 C ARG A 16 24.651 -6.603 -1.761 1.00 0.00 C ATOM 282 O ARG A 16 25.794 -7.013 -1.739 1.00 0.00 O ATOM 283 CB ARG A 16 24.733 -4.308 -2.839 1.00 0.00 C ATOM 284 CG ARG A 16 26.235 -4.271 -3.211 1.00 0.00 C ATOM 285 CD ARG A 16 26.957 -3.216 -2.209 1.00 0.00 C ATOM 286 NE ARG A 16 26.866 -3.764 -0.710 1.00 0.00 N ATOM 287 CZ ARG A 16 27.346 -2.805 0.025 1.00 0.00 C ATOM 288 NH1 ARG A 16 26.562 -1.788 0.358 1.00 0.00 N ATOM 289 NH2 ARG A 16 28.567 -2.927 0.408 1.00 0.00 N ATOM 0 H ARG A 16 22.325 -4.794 -2.411 1.00 0.00 H new ATOM 0 HA ARG A 16 24.490 -6.192 -3.866 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.177 -3.647 -3.503 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.599 -3.928 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.680 -5.261 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.366 -3.966 -4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 16 28.000 -3.080 -2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.476 -2.240 -2.282 1.00 0.00 H new ATOM 0 HE ARG A 16 26.510 -4.668 -0.399 1.00 0.00 H new ATOM 0 HH11 ARG A 16 25.594 -1.764 0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.927 -1.030 0.934 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.108 -3.747 0.133 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.995 -2.204 0.987 1.00 0.00 H new ATOM 303 N GLN A 17 23.752 -6.851 -0.832 1.00 0.00 N ATOM 304 CA GLN A 17 24.020 -7.675 0.394 1.00 0.00 C ATOM 305 C GLN A 17 25.424 -7.425 0.976 1.00 0.00 C ATOM 306 O GLN A 17 26.176 -8.335 1.268 1.00 0.00 O ATOM 307 CB GLN A 17 23.816 -9.188 0.028 1.00 0.00 C ATOM 308 CG GLN A 17 24.692 -9.651 -1.159 1.00 0.00 C ATOM 309 CD GLN A 17 24.567 -11.170 -1.309 1.00 0.00 C ATOM 310 OE1 GLN A 17 25.421 -11.923 -0.887 1.00 0.00 O ATOM 311 NE2 GLN A 17 23.515 -11.660 -1.906 1.00 0.00 N ATOM 0 H GLN A 17 22.797 -6.496 -0.879 1.00 0.00 H new ATOM 0 HA GLN A 17 23.319 -7.381 1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 17 24.045 -9.800 0.900 1.00 0.00 H new ATOM 0 HB3 GLN A 17 22.767 -9.358 -0.215 1.00 0.00 H new ATOM 0 HG2 GLN A 17 24.375 -9.155 -2.076 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.732 -9.374 -0.990 1.00 0.00 H new ATOM 0 HE21 GLN A 17 22.793 -11.034 -2.263 1.00 0.00 H new ATOM 0 HE22 GLN A 17 23.414 -12.669 -2.015 1.00 0.00 H new ATOM 320 N ARG A 18 25.713 -6.153 1.119 1.00 0.00 N ATOM 321 CA ARG A 18 27.024 -5.680 1.666 1.00 0.00 C ATOM 322 C ARG A 18 28.201 -6.232 0.833 1.00 0.00 C ATOM 323 O ARG A 18 29.197 -6.703 1.344 1.00 0.00 O ATOM 324 CB ARG A 18 27.124 -6.127 3.155 1.00 0.00 C ATOM 325 CG ARG A 18 28.208 -5.273 3.905 1.00 0.00 C ATOM 326 CD ARG A 18 27.743 -3.815 4.433 1.00 0.00 C ATOM 327 NE ARG A 18 29.046 -2.893 4.696 1.00 0.00 N ATOM 328 CZ ARG A 18 28.626 -1.906 5.380 1.00 0.00 C ATOM 329 NH1 ARG A 18 28.518 -1.952 6.707 1.00 0.00 N ATOM 330 NH2 ARG A 18 28.307 -0.859 4.695 1.00 0.00 N ATOM 0 H ARG A 18 25.072 -5.399 0.870 1.00 0.00 H new ATOM 0 HA ARG A 18 27.080 -4.593 1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.157 -6.010 3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 18 27.382 -7.185 3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 18 28.563 -5.848 4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 18 29.058 -5.138 3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 18 27.092 -3.341 3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 18 27.165 -3.917 5.352 1.00 0.00 H new ATOM 0 HE ARG A 18 30.000 -3.066 4.381 1.00 0.00 H new ATOM 0 HH11 ARG A 18 28.777 -2.800 7.211 1.00 0.00 H new ATOM 0 HH12 ARG A 18 28.177 -1.139 7.219 1.00 0.00 H new ATOM 0 HH21 ARG A 18 28.401 -0.866 3.679 1.00 0.00 H new ATOM 0 HH22 ARG A 18 27.961 -0.025 5.170 1.00 0.00 H new HETATM 344 N NH2 A 19 28.117 -6.189 -0.467 1.00 0.00 N TER 347 NH2 A 19