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 34:sc= 0.326 USER MOD Single : A 4 GLN : amide:sc=-0.00776 X(o=-0.0078,f=-0.0078) USER MOD Single : A 8 ASN : amide:sc= -2.62! X(o=-2.6!,f=-2.7) USER MOD Single : A 17 GLN : amide:sc= -2.12 K(o=-2.1,f=-2.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 12.796 11.044 -2.278 1.00 0.00 C HETATM 2 O1 SIN A 1 12.890 10.241 -1.370 1.00 0.00 O HETATM 3 C2 SIN A 1 11.423 11.563 -2.721 1.00 0.00 C HETATM 4 C3 SIN A 1 10.732 10.504 -3.603 1.00 0.00 C HETATM 5 C4 SIN A 1 10.173 9.368 -2.724 1.00 0.00 C HETATM 6 O3 SIN A 1 9.005 9.468 -2.386 1.00 0.00 O HETATM 7 O4 SIN A 1 10.944 8.464 -2.439 1.00 0.00 O HETATM 0 H32 SIN A 1 9.925 10.964 -4.173 1.00 0.00 H new HETATM 0 H31 SIN A 1 11.442 10.100 -4.325 1.00 0.00 H new HETATM 0 H22 SIN A 1 10.807 11.783 -1.849 1.00 0.00 H new HETATM 0 H21 SIN A 1 11.536 12.495 -3.275 1.00 0.00 H new ATOM 12 N THR A 2 13.820 11.526 -2.941 1.00 0.00 N ATOM 13 CA THR A 2 15.229 11.117 -2.629 1.00 0.00 C ATOM 14 C THR A 2 15.534 11.227 -1.126 1.00 0.00 C ATOM 15 O THR A 2 16.282 10.436 -0.583 1.00 0.00 O ATOM 16 CB THR A 2 16.195 12.022 -3.426 1.00 0.00 C ATOM 17 OG1 THR A 2 15.805 11.859 -4.783 1.00 0.00 O ATOM 18 CG2 THR A 2 17.640 11.490 -3.380 1.00 0.00 C ATOM 0 HA THR A 2 15.359 10.073 -2.914 1.00 0.00 H new ATOM 0 HB THR A 2 16.158 13.037 -3.029 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.836 11.723 -4.831 1.00 0.00 H new ATOM 0 HG21 THR A 2 18.290 12.153 -3.952 1.00 0.00 H new ATOM 0 HG22 THR A 2 17.981 11.451 -2.345 1.00 0.00 H new ATOM 0 HG23 THR A 2 17.673 10.489 -3.811 1.00 0.00 H new ATOM 26 N ARG A 3 14.934 12.212 -0.506 1.00 0.00 N ATOM 27 CA ARG A 3 15.138 12.438 0.955 1.00 0.00 C ATOM 28 C ARG A 3 14.547 11.266 1.752 1.00 0.00 C ATOM 29 O ARG A 3 15.202 10.723 2.622 1.00 0.00 O ATOM 30 CB ARG A 3 14.449 13.761 1.358 1.00 0.00 C ATOM 31 CG ARG A 3 15.029 14.965 0.558 1.00 0.00 C ATOM 32 CD ARG A 3 16.560 15.090 0.737 1.00 0.00 C ATOM 33 NE ARG A 3 16.878 15.022 2.201 1.00 0.00 N ATOM 34 CZ ARG A 3 17.856 14.294 2.683 1.00 0.00 C ATOM 35 NH1 ARG A 3 18.634 13.572 1.921 1.00 0.00 N ATOM 36 NH2 ARG A 3 18.056 14.296 3.972 1.00 0.00 N ATOM 0 H ARG A 3 14.304 12.876 -0.957 1.00 0.00 H new ATOM 0 HA ARG A 3 16.204 12.502 1.174 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.377 13.685 1.179 1.00 0.00 H new ATOM 0 HB3 ARG A 3 14.582 13.933 2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 3 14.795 14.845 -0.500 1.00 0.00 H new ATOM 0 HG3 ARG A 3 14.548 15.886 0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 3 17.070 14.289 0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 3 16.914 16.031 0.316 1.00 0.00 H new ATOM 0 HE ARG A 3 16.309 15.566 2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 3 18.491 13.561 0.911 1.00 0.00 H new ATOM 0 HH12 ARG A 3 19.384 13.019 2.336 1.00 0.00 H new ATOM 0 HH21 ARG A 3 17.458 14.856 4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 3 18.810 13.738 4.372 1.00 0.00 H new ATOM 50 N GLN A 4 13.328 10.910 1.429 1.00 0.00 N ATOM 51 CA GLN A 4 12.645 9.779 2.136 1.00 0.00 C ATOM 52 C GLN A 4 13.000 8.421 1.498 1.00 0.00 C ATOM 53 O GLN A 4 12.418 7.411 1.843 1.00 0.00 O ATOM 54 CB GLN A 4 11.108 10.010 2.088 1.00 0.00 C ATOM 55 CG GLN A 4 10.613 10.135 0.633 1.00 0.00 C ATOM 56 CD GLN A 4 9.082 10.126 0.613 1.00 0.00 C ATOM 57 OE1 GLN A 4 8.440 11.157 0.658 1.00 0.00 O ATOM 58 NE2 GLN A 4 8.458 8.982 0.542 1.00 0.00 N ATOM 0 H GLN A 4 12.772 11.357 0.700 1.00 0.00 H new ATOM 0 HA GLN A 4 12.986 9.754 3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 4 10.597 9.182 2.580 1.00 0.00 H new ATOM 0 HB3 GLN A 4 10.855 10.915 2.641 1.00 0.00 H new ATOM 0 HG2 GLN A 4 10.988 11.057 0.188 1.00 0.00 H new ATOM 0 HG3 GLN A 4 11.000 9.311 0.034 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.990 8.112 0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.438 8.957 0.525 1.00 0.00 H new ATOM 67 N ALA A 5 13.946 8.435 0.587 1.00 0.00 N ATOM 68 CA ALA A 5 14.375 7.174 -0.100 1.00 0.00 C ATOM 69 C ALA A 5 15.420 6.407 0.739 1.00 0.00 C ATOM 70 O ALA A 5 16.284 5.731 0.214 1.00 0.00 O ATOM 71 CB ALA A 5 14.951 7.558 -1.475 1.00 0.00 C ATOM 0 H ALA A 5 14.443 9.274 0.288 1.00 0.00 H new ATOM 0 HA ALA A 5 13.520 6.509 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.272 6.658 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.185 8.066 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 5 15.804 8.223 -1.339 1.00 0.00 H new ATOM 77 N ARG A 6 15.307 6.538 2.038 1.00 0.00 N ATOM 78 CA ARG A 6 16.253 5.846 2.966 1.00 0.00 C ATOM 79 C ARG A 6 15.965 4.338 2.941 1.00 0.00 C ATOM 80 O ARG A 6 16.871 3.530 3.011 1.00 0.00 O ATOM 81 CB ARG A 6 16.050 6.419 4.387 1.00 0.00 C ATOM 82 CG ARG A 6 17.208 5.981 5.325 1.00 0.00 C ATOM 83 CD ARG A 6 16.897 4.616 5.987 1.00 0.00 C ATOM 84 NE ARG A 6 17.953 3.644 5.563 1.00 0.00 N ATOM 85 CZ ARG A 6 17.741 2.350 5.552 1.00 0.00 C ATOM 86 NH1 ARG A 6 16.594 1.839 5.913 1.00 0.00 N ATOM 87 NH2 ARG A 6 18.704 1.560 5.170 1.00 0.00 N ATOM 0 H ARG A 6 14.592 7.101 2.499 1.00 0.00 H new ATOM 0 HA ARG A 6 17.286 6.007 2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.003 7.507 4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.098 6.075 4.791 1.00 0.00 H new ATOM 0 HG2 ARG A 6 18.135 5.911 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 6 17.363 6.736 6.095 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.883 4.714 7.073 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.911 4.262 5.686 1.00 0.00 H new ATOM 0 HE ARG A 6 18.865 3.999 5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.835 2.451 6.213 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.457 0.828 5.894 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.602 1.951 4.887 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.560 0.550 5.154 1.00 0.00 H new ATOM 101 N ARG A 7 14.699 4.012 2.831 1.00 0.00 N ATOM 102 CA ARG A 7 14.275 2.584 2.797 1.00 0.00 C ATOM 103 C ARG A 7 14.744 1.996 1.467 1.00 0.00 C ATOM 104 O ARG A 7 15.077 0.829 1.387 1.00 0.00 O ATOM 105 CB ARG A 7 12.741 2.514 2.916 1.00 0.00 C ATOM 106 CG ARG A 7 12.319 1.091 3.381 1.00 0.00 C ATOM 107 CD ARG A 7 11.179 0.540 2.497 1.00 0.00 C ATOM 108 NE ARG A 7 11.613 0.551 1.064 1.00 0.00 N ATOM 109 CZ ARG A 7 12.445 -0.339 0.583 1.00 0.00 C ATOM 110 NH1 ARG A 7 12.948 -1.289 1.327 1.00 0.00 N ATOM 111 NH2 ARG A 7 12.776 -0.266 -0.674 1.00 0.00 N ATOM 0 H ARG A 7 13.936 4.685 2.763 1.00 0.00 H new ATOM 0 HA ARG A 7 14.708 2.018 3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.387 3.260 3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.281 2.745 1.956 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.177 0.420 3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.995 1.125 4.421 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.924 -0.474 2.804 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.282 1.146 2.622 1.00 0.00 H new ATOM 0 HE ARG A 7 11.249 1.274 0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.695 -1.353 2.313 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.594 -1.967 0.921 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.389 0.473 -1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.422 -0.948 -1.072 1.00 0.00 H new ATOM 125 N ASN A 8 14.751 2.843 0.464 1.00 0.00 N ATOM 126 CA ASN A 8 15.194 2.398 -0.886 1.00 0.00 C ATOM 127 C ASN A 8 16.683 2.048 -0.766 1.00 0.00 C ATOM 128 O ASN A 8 17.158 1.125 -1.396 1.00 0.00 O ATOM 129 CB ASN A 8 14.984 3.543 -1.901 1.00 0.00 C ATOM 130 CG ASN A 8 15.522 3.139 -3.284 1.00 0.00 C ATOM 131 OD1 ASN A 8 16.713 3.033 -3.500 1.00 0.00 O ATOM 132 ND2 ASN A 8 14.678 2.905 -4.251 1.00 0.00 N ATOM 0 H ASN A 8 14.468 3.821 0.527 1.00 0.00 H new ATOM 0 HA ASN A 8 14.624 1.536 -1.234 1.00 0.00 H new ATOM 0 HB2 ASN A 8 13.923 3.784 -1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.493 4.443 -1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 8 15.021 2.637 -5.174 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.675 2.990 -4.084 1.00 0.00 H new ATOM 139 N ARG A 9 17.360 2.817 0.055 1.00 0.00 N ATOM 140 CA ARG A 9 18.820 2.610 0.292 1.00 0.00 C ATOM 141 C ARG A 9 19.019 1.261 0.996 1.00 0.00 C ATOM 142 O ARG A 9 20.026 0.607 0.808 1.00 0.00 O ATOM 143 CB ARG A 9 19.349 3.773 1.171 1.00 0.00 C ATOM 144 CG ARG A 9 20.702 4.308 0.628 1.00 0.00 C ATOM 145 CD ARG A 9 20.601 4.791 -0.846 1.00 0.00 C ATOM 146 NE ARG A 9 19.247 5.388 -1.094 1.00 0.00 N ATOM 147 CZ ARG A 9 18.629 5.261 -2.242 1.00 0.00 C ATOM 148 NH1 ARG A 9 19.154 4.607 -3.243 1.00 0.00 N ATOM 149 NH2 ARG A 9 17.455 5.805 -2.392 1.00 0.00 N ATOM 0 H ARG A 9 16.952 3.592 0.578 1.00 0.00 H new ATOM 0 HA ARG A 9 19.370 2.600 -0.649 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.617 4.580 1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.475 3.430 2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.041 5.133 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.455 3.523 0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.377 5.529 -1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.770 3.955 -1.525 1.00 0.00 H new ATOM 0 HE ARG A 9 18.793 5.910 -0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.073 4.176 -3.144 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.645 4.527 -4.123 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.030 6.321 -1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.961 5.715 -3.280 1.00 0.00 H new ATOM 163 N ALA A 10 18.041 0.892 1.790 1.00 0.00 N ATOM 164 CA ALA A 10 18.100 -0.406 2.533 1.00 0.00 C ATOM 165 C ALA A 10 17.978 -1.531 1.494 1.00 0.00 C ATOM 166 O ALA A 10 18.628 -2.555 1.592 1.00 0.00 O ATOM 167 CB ALA A 10 16.931 -0.473 3.535 1.00 0.00 C ATOM 0 H ALA A 10 17.197 1.441 1.956 1.00 0.00 H new ATOM 0 HA ALA A 10 19.033 -0.503 3.089 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.971 -1.417 4.078 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.008 0.355 4.240 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.986 -0.404 2.997 1.00 0.00 H new ATOM 173 N ARG A 11 17.132 -1.274 0.527 1.00 0.00 N ATOM 174 CA ARG A 11 16.877 -2.243 -0.579 1.00 0.00 C ATOM 175 C ARG A 11 18.145 -2.348 -1.444 1.00 0.00 C ATOM 176 O ARG A 11 18.486 -3.414 -1.918 1.00 0.00 O ATOM 177 CB ARG A 11 15.641 -1.718 -1.387 1.00 0.00 C ATOM 178 CG ARG A 11 15.880 -1.668 -2.925 1.00 0.00 C ATOM 179 CD ARG A 11 14.553 -1.401 -3.654 1.00 0.00 C ATOM 180 NE ARG A 11 14.059 -0.039 -3.275 1.00 0.00 N ATOM 181 CZ ARG A 11 12.837 0.339 -3.551 1.00 0.00 C ATOM 182 NH1 ARG A 11 12.001 -0.450 -4.171 1.00 0.00 N ATOM 183 NH2 ARG A 11 12.445 1.533 -3.200 1.00 0.00 N ATOM 0 H ARG A 11 16.595 -0.410 0.459 1.00 0.00 H new ATOM 0 HA ARG A 11 16.651 -3.244 -0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.784 -2.359 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.384 -0.719 -1.035 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.600 -0.885 -3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.309 -2.610 -3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.696 -1.464 -4.733 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.816 -2.158 -3.385 1.00 0.00 H new ATOM 0 HE ARG A 11 14.686 0.605 -2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.295 -1.385 -4.452 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.054 -0.131 -4.374 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.089 2.159 -2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.495 1.840 -3.409 1.00 0.00 H new ATOM 197 N ARG A 12 18.797 -1.223 -1.614 1.00 0.00 N ATOM 198 CA ARG A 12 20.048 -1.169 -2.429 1.00 0.00 C ATOM 199 C ARG A 12 21.128 -1.990 -1.722 1.00 0.00 C ATOM 200 O ARG A 12 21.866 -2.724 -2.350 1.00 0.00 O ATOM 201 CB ARG A 12 20.495 0.298 -2.567 1.00 0.00 C ATOM 202 CG ARG A 12 19.486 1.083 -3.450 1.00 0.00 C ATOM 203 CD ARG A 12 20.067 1.336 -4.863 1.00 0.00 C ATOM 204 NE ARG A 12 20.419 2.787 -4.978 1.00 0.00 N ATOM 205 CZ ARG A 12 21.599 3.249 -4.639 1.00 0.00 C ATOM 206 NH1 ARG A 12 22.542 2.469 -4.183 1.00 0.00 N ATOM 207 NH2 ARG A 12 21.832 4.526 -4.763 1.00 0.00 N ATOM 0 H ARG A 12 18.510 -0.329 -1.216 1.00 0.00 H new ATOM 0 HA ARG A 12 19.876 -1.581 -3.424 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.564 0.759 -1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.490 0.343 -3.010 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.555 0.523 -3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 12 19.245 2.035 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 12 20.950 0.718 -5.026 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.340 1.061 -5.627 1.00 0.00 H new ATOM 0 HE ARG A 12 19.718 3.438 -5.332 1.00 0.00 H new ATOM 0 HH11 ARG A 12 22.372 1.468 -4.082 1.00 0.00 H new ATOM 0 HH12 ARG A 12 23.449 2.860 -3.928 1.00 0.00 H new ATOM 0 HH21 ARG A 12 21.103 5.145 -5.118 1.00 0.00 H new ATOM 0 HH22 ARG A 12 22.743 4.906 -4.505 1.00 0.00 H new ATOM 221 N TRP A 13 21.175 -1.832 -0.422 1.00 0.00 N ATOM 222 CA TRP A 13 22.175 -2.573 0.396 1.00 0.00 C ATOM 223 C TRP A 13 21.826 -4.067 0.367 1.00 0.00 C ATOM 224 O TRP A 13 22.704 -4.899 0.471 1.00 0.00 O ATOM 225 CB TRP A 13 22.139 -2.053 1.843 1.00 0.00 C ATOM 226 CG TRP A 13 23.176 -2.842 2.653 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.515 -2.578 2.685 1.00 0.00 C ATOM 228 CD2 TRP A 13 22.927 -3.924 3.447 1.00 0.00 C ATOM 229 NE1 TRP A 13 25.004 -3.496 3.484 1.00 0.00 N ATOM 230 CE2 TRP A 13 24.138 -4.350 3.992 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.749 -4.600 3.763 1.00 0.00 C ATOM 232 CZ2 TRP A 13 24.171 -5.446 4.848 1.00 0.00 C ATOM 233 CZ3 TRP A 13 21.783 -5.696 4.620 1.00 0.00 C ATOM 234 CH2 TRP A 13 22.994 -6.119 5.162 1.00 0.00 C ATOM 0 H TRP A 13 20.558 -1.217 0.108 1.00 0.00 H new ATOM 0 HA TRP A 13 23.176 -2.423 -0.009 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.364 -0.987 1.871 1.00 0.00 H new ATOM 0 HB3 TRP A 13 21.144 -2.180 2.270 1.00 0.00 H new ATOM 0 HD1 TRP A 13 25.049 -1.793 2.170 1.00 0.00 H new ATOM 0 HE1 TRP A 13 26.000 -3.546 3.700 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.810 -4.273 3.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 25.110 -5.775 5.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.870 -6.219 4.865 1.00 0.00 H new ATOM 0 HH2 TRP A 13 23.020 -6.970 5.827 1.00 0.00 H new ATOM 245 N ARG A 14 20.554 -4.350 0.228 1.00 0.00 N ATOM 246 CA ARG A 14 20.089 -5.770 0.181 1.00 0.00 C ATOM 247 C ARG A 14 20.427 -6.351 -1.197 1.00 0.00 C ATOM 248 O ARG A 14 20.647 -7.538 -1.328 1.00 0.00 O ATOM 249 CB ARG A 14 18.560 -5.818 0.419 1.00 0.00 C ATOM 250 CG ARG A 14 18.275 -6.219 1.884 1.00 0.00 C ATOM 251 CD ARG A 14 18.592 -7.722 2.106 1.00 0.00 C ATOM 252 NE ARG A 14 19.339 -7.851 3.395 1.00 0.00 N ATOM 253 CZ ARG A 14 20.031 -8.922 3.690 1.00 0.00 C ATOM 254 NH1 ARG A 14 20.111 -9.940 2.875 1.00 0.00 N ATOM 255 NH2 ARG A 14 20.657 -8.966 4.833 1.00 0.00 N ATOM 0 H ARG A 14 19.814 -3.653 0.145 1.00 0.00 H new ATOM 0 HA ARG A 14 20.584 -6.356 0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.118 -4.845 0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.098 -6.534 -0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.878 -5.610 2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.230 -6.022 2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.671 -8.305 2.139 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.187 -8.112 1.280 1.00 0.00 H new ATOM 0 HE ARG A 14 19.308 -7.082 4.064 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.625 -9.915 1.978 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.659 -10.760 3.135 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.601 -8.176 5.476 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.202 -9.790 5.084 1.00 0.00 H new ATOM 269 N ALA A 15 20.458 -5.492 -2.186 1.00 0.00 N ATOM 270 CA ALA A 15 20.784 -5.940 -3.576 1.00 0.00 C ATOM 271 C ALA A 15 22.280 -6.290 -3.590 1.00 0.00 C ATOM 272 O ALA A 15 22.717 -7.187 -4.285 1.00 0.00 O ATOM 273 CB ALA A 15 20.489 -4.797 -4.555 1.00 0.00 C ATOM 0 H ALA A 15 20.270 -4.494 -2.090 1.00 0.00 H new ATOM 0 HA ALA A 15 20.189 -6.803 -3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.725 -5.117 -5.570 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.434 -4.529 -4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 15 21.098 -3.931 -4.297 1.00 0.00 H new ATOM 279 N ARG A 16 23.000 -5.539 -2.794 1.00 0.00 N ATOM 280 CA ARG A 16 24.476 -5.707 -2.647 1.00 0.00 C ATOM 281 C ARG A 16 24.737 -6.843 -1.635 1.00 0.00 C ATOM 282 O ARG A 16 25.756 -7.504 -1.691 1.00 0.00 O ATOM 283 CB ARG A 16 25.038 -4.344 -2.166 1.00 0.00 C ATOM 284 CG ARG A 16 26.488 -4.455 -1.624 1.00 0.00 C ATOM 285 CD ARG A 16 26.480 -4.607 -0.080 1.00 0.00 C ATOM 286 NE ARG A 16 27.071 -5.936 0.268 1.00 0.00 N ATOM 287 CZ ARG A 16 27.217 -6.311 1.514 1.00 0.00 C ATOM 288 NH1 ARG A 16 26.854 -5.540 2.504 1.00 0.00 N ATOM 289 NH2 ARG A 16 27.737 -7.480 1.766 1.00 0.00 N ATOM 0 H ARG A 16 22.609 -4.791 -2.221 1.00 0.00 H new ATOM 0 HA ARG A 16 24.968 -5.982 -3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 16 25.016 -3.634 -2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.392 -3.944 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.987 -5.311 -2.077 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.057 -3.569 -1.905 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.054 -3.804 0.383 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.462 -4.533 0.303 1.00 0.00 H new ATOM 0 HE ARG A 16 27.366 -6.563 -0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 16 26.447 -4.624 2.314 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.978 -5.854 3.467 1.00 0.00 H new ATOM 0 HH21 ARG A 16 28.023 -8.087 0.998 1.00 0.00 H new ATOM 0 HH22 ARG A 16 27.858 -7.787 2.731 1.00 0.00 H new ATOM 303 N GLN A 17 23.789 -7.022 -0.748 1.00 0.00 N ATOM 304 CA GLN A 17 23.871 -8.077 0.308 1.00 0.00 C ATOM 305 C GLN A 17 22.570 -8.884 0.252 1.00 0.00 C ATOM 306 O GLN A 17 21.661 -8.678 1.031 1.00 0.00 O ATOM 307 CB GLN A 17 24.044 -7.390 1.693 1.00 0.00 C ATOM 308 CG GLN A 17 24.766 -8.345 2.673 1.00 0.00 C ATOM 309 CD GLN A 17 23.754 -9.277 3.359 1.00 0.00 C ATOM 310 OE1 GLN A 17 23.387 -9.080 4.500 1.00 0.00 O ATOM 311 NE2 GLN A 17 23.278 -10.301 2.706 1.00 0.00 N ATOM 0 H GLN A 17 22.937 -6.463 -0.712 1.00 0.00 H new ATOM 0 HA GLN A 17 24.720 -8.742 0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 17 24.617 -6.469 1.582 1.00 0.00 H new ATOM 0 HB3 GLN A 17 23.069 -7.113 2.095 1.00 0.00 H new ATOM 0 HG2 GLN A 17 25.507 -8.936 2.135 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.304 -7.767 3.424 1.00 0.00 H new ATOM 0 HE21 GLN A 17 23.577 -10.478 1.747 1.00 0.00 H new ATOM 0 HE22 GLN A 17 22.606 -10.924 3.154 1.00 0.00 H new ATOM 320 N ARG A 18 22.526 -9.787 -0.693 1.00 0.00 N ATOM 321 CA ARG A 18 21.320 -10.653 -0.871 1.00 0.00 C ATOM 322 C ARG A 18 21.246 -11.686 0.260 1.00 0.00 C ATOM 323 O ARG A 18 22.243 -12.200 0.725 1.00 0.00 O ATOM 324 CB ARG A 18 21.420 -11.360 -2.240 1.00 0.00 C ATOM 325 CG ARG A 18 21.274 -10.324 -3.382 1.00 0.00 C ATOM 326 CD ARG A 18 19.790 -9.905 -3.543 1.00 0.00 C ATOM 327 NE ARG A 18 19.488 -9.739 -4.999 1.00 0.00 N ATOM 328 CZ ARG A 18 19.271 -10.771 -5.776 1.00 0.00 C ATOM 329 NH1 ARG A 18 19.312 -11.993 -5.315 1.00 0.00 N ATOM 330 NH2 ARG A 18 19.007 -10.574 -7.038 1.00 0.00 N ATOM 0 H ARG A 18 23.281 -9.964 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 18 20.415 -10.046 -0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.377 -11.874 -2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 18 20.642 -12.119 -2.324 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.885 -9.447 -3.167 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.642 -10.748 -4.316 1.00 0.00 H new ATOM 0 HD2 ARG A 18 19.136 -10.660 -3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 18 19.602 -8.973 -3.010 1.00 0.00 H new ATOM 0 HE ARG A 18 19.450 -8.800 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.517 -12.160 -4.330 1.00 0.00 H new ATOM 0 HH12 ARG A 18 19.139 -12.780 -5.940 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.971 -9.625 -7.409 1.00 0.00 H new ATOM 0 HH22 ARG A 18 18.836 -11.369 -7.653 1.00 0.00 H new HETATM 344 N NH2 A 19 20.075 -12.016 0.734 1.00 0.00 N TER 347 NH2 A 19