USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 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 ALA N :NH3+ -121:sc= 0.0943 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -130:sc= 0.0897 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0219 X(o=-0.022,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.883 6.779 -6.464 1.00 0.00 N ATOM 2 CA ALA A 1 11.451 6.531 -5.142 1.00 0.00 C ATOM 3 C ALA A 1 10.366 6.406 -4.098 1.00 0.00 C ATOM 4 O ALA A 1 9.166 6.551 -4.374 1.00 0.00 O ATOM 5 CB ALA A 1 12.439 7.671 -4.839 1.00 0.00 C ATOM 0 H1 ALA A 1 11.174 6.022 -7.115 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.845 6.799 -6.398 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.224 7.694 -6.823 1.00 0.00 H new ATOM 0 HA ALA A 1 11.985 5.581 -5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.883 7.516 -3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.225 7.682 -5.594 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.910 8.624 -4.852 1.00 0.00 H new ATOM 13 N LEU A 2 10.772 6.112 -2.877 1.00 0.00 N ATOM 14 CA LEU A 2 9.835 5.853 -1.785 1.00 0.00 C ATOM 15 C LEU A 2 8.817 4.813 -2.198 1.00 0.00 C ATOM 16 O LEU A 2 7.626 4.870 -1.864 1.00 0.00 O ATOM 17 CB LEU A 2 9.165 7.176 -1.321 1.00 0.00 C ATOM 18 CG LEU A 2 10.094 8.374 -0.978 1.00 0.00 C ATOM 19 CD1 LEU A 2 9.796 9.558 -1.907 1.00 0.00 C ATOM 20 CD2 LEU A 2 9.971 8.822 0.488 1.00 0.00 C ATOM 0 H LEU A 2 11.754 6.045 -2.609 1.00 0.00 H new ATOM 0 HA LEU A 2 10.382 5.450 -0.933 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.479 7.497 -2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.562 6.956 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 2 11.118 8.031 -1.127 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.453 10.391 -1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.965 9.260 -2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.758 9.865 -1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.642 9.661 0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.945 9.128 0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.239 7.994 1.145 1.00 0.00 H new ATOM 32 N ASP A 3 9.292 3.818 -2.929 1.00 0.00 N ATOM 33 CA ASP A 3 8.434 2.772 -3.478 1.00 0.00 C ATOM 34 C ASP A 3 8.150 1.671 -2.484 1.00 0.00 C ATOM 35 O ASP A 3 7.243 0.839 -2.688 1.00 0.00 O ATOM 36 CB ASP A 3 9.063 2.208 -4.784 1.00 0.00 C ATOM 37 CG ASP A 3 8.203 2.295 -6.053 1.00 0.00 C ATOM 38 OD1 ASP A 3 6.923 1.856 -5.858 1.00 0.00 O ATOM 39 OD2 ASP A 3 8.626 2.724 -7.117 1.00 0.00 O ATOM 0 H ASP A 3 10.280 3.709 -3.160 1.00 0.00 H new ATOM 0 HA ASP A 3 7.469 3.222 -3.711 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.998 2.738 -4.969 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.317 1.162 -4.616 1.00 0.00 H new ATOM 44 N LYS A 4 8.907 1.610 -1.406 1.00 0.00 N ATOM 45 CA LYS A 4 8.649 0.654 -0.332 1.00 0.00 C ATOM 46 C LYS A 4 7.502 1.115 0.536 1.00 0.00 C ATOM 47 O LYS A 4 6.724 0.316 1.077 1.00 0.00 O ATOM 48 CB LYS A 4 9.942 0.465 0.509 1.00 0.00 C ATOM 49 CG LYS A 4 10.758 -0.790 0.113 1.00 0.00 C ATOM 50 CD LYS A 4 10.849 -1.868 1.197 1.00 0.00 C ATOM 51 CE LYS A 4 9.590 -2.744 1.146 1.00 0.00 C ATOM 52 NZ LYS A 4 9.946 -4.132 1.488 1.00 0.00 N ATOM 0 H LYS A 4 9.713 2.214 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 4 8.364 -0.304 -0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.571 1.348 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.674 0.396 1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.312 -1.229 -0.779 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.768 -0.479 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.738 -2.480 1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.945 -1.405 2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.842 -2.366 1.843 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.147 -2.705 0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.094 -4.727 1.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.645 -4.489 0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.350 -4.161 2.446 1.00 0.00 H new ATOM 66 N LEU A 5 7.370 2.422 0.671 1.00 0.00 N ATOM 67 CA LEU A 5 6.282 3.012 1.445 1.00 0.00 C ATOM 68 C LEU A 5 4.987 2.988 0.667 1.00 0.00 C ATOM 69 O LEU A 5 3.895 2.782 1.218 1.00 0.00 O ATOM 70 CB LEU A 5 6.643 4.462 1.877 1.00 0.00 C ATOM 71 CG LEU A 5 7.214 4.678 3.305 1.00 0.00 C ATOM 72 CD1 LEU A 5 6.388 3.886 4.328 1.00 0.00 C ATOM 73 CD2 LEU A 5 8.695 4.284 3.418 1.00 0.00 C ATOM 0 H LEU A 5 8.005 3.103 0.254 1.00 0.00 H new ATOM 0 HA LEU A 5 6.141 2.412 2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.370 4.851 1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.745 5.072 1.781 1.00 0.00 H new ATOM 0 HG LEU A 5 7.146 5.745 3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.796 4.044 5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.353 4.226 4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.427 2.824 4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.041 4.456 4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.811 3.229 3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.286 4.887 2.728 1.00 0.00 H new ATOM 85 N LYS A 6 5.083 3.218 -0.629 1.00 0.00 N ATOM 86 CA LYS A 6 3.905 3.296 -1.490 1.00 0.00 C ATOM 87 C LYS A 6 3.274 1.937 -1.673 1.00 0.00 C ATOM 88 O LYS A 6 2.045 1.780 -1.701 1.00 0.00 O ATOM 89 CB LYS A 6 4.313 3.908 -2.859 1.00 0.00 C ATOM 90 CG LYS A 6 4.899 5.337 -2.737 1.00 0.00 C ATOM 91 CD LYS A 6 5.871 5.730 -3.853 1.00 0.00 C ATOM 92 CE LYS A 6 5.211 6.780 -4.755 1.00 0.00 C ATOM 93 NZ LYS A 6 6.247 7.470 -5.544 1.00 0.00 N ATOM 0 H LYS A 6 5.968 3.356 -1.117 1.00 0.00 H new ATOM 0 HA LYS A 6 3.160 3.937 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.049 3.260 -3.335 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.441 3.934 -3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.076 6.052 -2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.413 5.423 -1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.791 6.128 -3.426 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.145 4.852 -4.438 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.490 6.303 -5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.660 7.500 -4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.120 8.499 -5.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.188 7.207 -5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.166 7.192 -6.543 1.00 0.00 H new ATOM 107 N GLU A 7 4.112 0.926 -1.810 1.00 0.00 N ATOM 108 CA GLU A 7 3.649 -0.457 -1.878 1.00 0.00 C ATOM 109 C GLU A 7 2.962 -0.868 -0.597 1.00 0.00 C ATOM 110 O GLU A 7 2.091 -1.753 -0.580 1.00 0.00 O ATOM 111 CB GLU A 7 4.870 -1.370 -2.181 1.00 0.00 C ATOM 112 CG GLU A 7 5.324 -1.486 -3.674 1.00 0.00 C ATOM 113 CD GLU A 7 4.562 -2.443 -4.593 1.00 0.00 C ATOM 114 OE1 GLU A 7 3.528 -2.132 -5.169 1.00 0.00 O ATOM 115 OE2 GLU A 7 5.143 -3.670 -4.710 1.00 0.00 O ATOM 0 H GLU A 7 5.124 1.033 -1.877 1.00 0.00 H new ATOM 0 HA GLU A 7 2.912 -0.557 -2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.716 -1.007 -1.598 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.640 -2.372 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.273 -0.491 -4.115 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.373 -1.784 -3.680 1.00 0.00 H new ATOM 122 N PHE A 8 3.347 -0.252 0.504 1.00 0.00 N ATOM 123 CA PHE A 8 2.840 -0.632 1.821 1.00 0.00 C ATOM 124 C PHE A 8 1.402 -0.206 1.996 1.00 0.00 C ATOM 125 O PHE A 8 0.568 -0.919 2.572 1.00 0.00 O ATOM 126 CB PHE A 8 3.700 0.042 2.936 1.00 0.00 C ATOM 127 CG PHE A 8 3.370 -0.342 4.386 1.00 0.00 C ATOM 128 CD1 PHE A 8 2.612 -1.480 4.670 1.00 0.00 C ATOM 129 CD2 PHE A 8 3.865 0.438 5.438 1.00 0.00 C ATOM 130 CE1 PHE A 8 2.338 -1.825 5.991 1.00 0.00 C ATOM 131 CE2 PHE A 8 3.590 0.093 6.756 1.00 0.00 C ATOM 132 CZ PHE A 8 2.824 -1.037 7.034 1.00 0.00 C ATOM 0 H PHE A 8 4.014 0.520 0.518 1.00 0.00 H new ATOM 0 HA PHE A 8 2.901 -1.717 1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.747 -0.197 2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.598 1.123 2.838 1.00 0.00 H new ATOM 0 HD1 PHE A 8 2.238 -2.093 3.864 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.463 1.312 5.224 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.749 -2.704 6.208 1.00 0.00 H new ATOM 0 HE2 PHE A 8 3.970 0.701 7.564 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.606 -1.303 8.058 1.00 0.00 H new ATOM 142 N GLY A 9 1.093 0.986 1.519 1.00 0.00 N ATOM 143 CA GLY A 9 -0.266 1.519 1.579 1.00 0.00 C ATOM 144 C GLY A 9 -1.213 0.791 0.656 1.00 0.00 C ATOM 145 O GLY A 9 -2.445 0.852 0.816 1.00 0.00 O ATOM 0 H GLY A 9 1.768 1.612 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.635 1.449 2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.250 2.577 1.317 1.00 0.00 H new ATOM 149 N ASN A 10 -0.680 0.114 -0.343 1.00 0.00 N ATOM 150 CA ASN A 10 -1.478 -0.726 -1.235 1.00 0.00 C ATOM 151 C ASN A 10 -1.871 -2.035 -0.592 1.00 0.00 C ATOM 152 O ASN A 10 -2.797 -2.727 -1.049 1.00 0.00 O ATOM 153 CB ASN A 10 -0.667 -0.983 -2.542 1.00 0.00 C ATOM 154 CG ASN A 10 -1.399 -1.675 -3.695 1.00 0.00 C ATOM 155 OD1 ASN A 10 -0.882 -2.563 -4.357 1.00 0.00 O ATOM 156 ND2 ASN A 10 -2.618 -1.303 -3.980 1.00 0.00 N ATOM 0 H ASN A 10 0.316 0.126 -0.564 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.405 -0.200 -1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.297 -0.024 -2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.205 -1.585 -2.286 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.123 -1.752 -4.744 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.065 -0.564 -3.438 1.00 0.00 H new ATOM 163 N THR A 11 -1.170 -2.424 0.454 1.00 0.00 N ATOM 164 CA THR A 11 -1.527 -3.595 1.250 1.00 0.00 C ATOM 165 C THR A 11 -2.686 -3.279 2.169 1.00 0.00 C ATOM 166 O THR A 11 -3.669 -4.024 2.282 1.00 0.00 O ATOM 167 CB THR A 11 -0.292 -4.078 2.084 1.00 0.00 C ATOM 168 OG1 THR A 11 0.470 -5.027 1.349 1.00 0.00 O ATOM 169 CG2 THR A 11 -0.602 -4.783 3.422 1.00 0.00 C ATOM 0 H THR A 11 -0.334 -1.940 0.782 1.00 0.00 H new ATOM 0 HA THR A 11 -1.830 -4.394 0.573 1.00 0.00 H new ATOM 0 HB THR A 11 0.227 -3.143 2.293 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.238 -5.316 1.885 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.331 -5.070 3.907 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.154 -4.104 4.072 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.202 -5.673 3.234 1.00 0.00 H new ATOM 177 N LEU A 12 -2.568 -2.165 2.870 1.00 0.00 N ATOM 178 CA LEU A 12 -3.639 -1.656 3.723 1.00 0.00 C ATOM 179 C LEU A 12 -4.957 -1.556 2.989 1.00 0.00 C ATOM 180 O LEU A 12 -6.012 -1.980 3.485 1.00 0.00 O ATOM 181 CB LEU A 12 -3.239 -0.270 4.313 1.00 0.00 C ATOM 182 CG LEU A 12 -4.254 0.452 5.238 1.00 0.00 C ATOM 183 CD1 LEU A 12 -4.306 -0.240 6.608 1.00 0.00 C ATOM 184 CD2 LEU A 12 -3.930 1.944 5.426 1.00 0.00 C ATOM 0 H LEU A 12 -1.729 -1.585 2.867 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.778 -2.370 4.535 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.313 -0.401 4.873 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.016 0.396 3.479 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.226 0.389 4.749 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.022 0.275 7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.615 -1.278 6.480 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.319 -0.209 7.069 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.673 2.398 6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.941 2.048 5.871 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.947 2.445 4.458 1.00 0.00 H new ATOM 196 N GLU A 13 -4.929 -0.973 1.805 1.00 0.00 N ATOM 197 CA GLU A 13 -6.138 -0.771 1.011 1.00 0.00 C ATOM 198 C GLU A 13 -6.720 -2.100 0.586 1.00 0.00 C ATOM 199 O GLU A 13 -7.910 -2.394 0.763 1.00 0.00 O ATOM 200 CB GLU A 13 -5.780 0.106 -0.221 1.00 0.00 C ATOM 201 CG GLU A 13 -5.578 1.638 0.024 1.00 0.00 C ATOM 202 CD GLU A 13 -4.352 2.319 -0.590 1.00 0.00 C ATOM 203 OE1 GLU A 13 -3.729 1.845 -1.530 1.00 0.00 O ATOM 204 OE2 GLU A 13 -4.022 3.496 0.009 1.00 0.00 O ATOM 0 H GLU A 13 -4.077 -0.627 1.364 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.895 -0.262 1.607 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.865 -0.289 -0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.569 -0.016 -0.963 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.464 2.153 -0.347 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.543 1.800 1.101 1.00 0.00 H new ATOM 211 N ASP A 14 -5.879 -2.926 -0.012 1.00 0.00 N ATOM 212 CA ASP A 14 -6.239 -4.297 -0.360 1.00 0.00 C ATOM 213 C ASP A 14 -6.876 -5.028 0.801 1.00 0.00 C ATOM 214 O ASP A 14 -7.678 -5.962 0.614 1.00 0.00 O ATOM 215 CB ASP A 14 -4.992 -5.050 -0.904 1.00 0.00 C ATOM 216 CG ASP A 14 -4.893 -5.208 -2.428 1.00 0.00 C ATOM 217 OD1 ASP A 14 -4.760 -4.012 -3.078 1.00 0.00 O ATOM 218 OD2 ASP A 14 -4.953 -6.291 -2.992 1.00 0.00 O ATOM 0 H ASP A 14 -4.927 -2.669 -0.272 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.992 -4.263 -1.147 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.101 -4.527 -0.557 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.973 -6.044 -0.457 1.00 0.00 H new ATOM 223 N LYS A 15 -6.533 -4.646 2.016 1.00 0.00 N ATOM 224 CA LYS A 15 -7.004 -5.340 3.210 1.00 0.00 C ATOM 225 C LYS A 15 -8.513 -5.419 3.233 1.00 0.00 C ATOM 226 O LYS A 15 -9.107 -6.481 3.481 1.00 0.00 O ATOM 227 CB LYS A 15 -6.460 -4.617 4.480 1.00 0.00 C ATOM 228 CG LYS A 15 -7.507 -3.677 5.125 1.00 0.00 C ATOM 229 CD LYS A 15 -7.068 -3.014 6.433 1.00 0.00 C ATOM 230 CE LYS A 15 -6.268 -4.022 7.269 1.00 0.00 C ATOM 231 NZ LYS A 15 -6.498 -3.763 8.701 1.00 0.00 N ATOM 0 H LYS A 15 -5.924 -3.851 2.208 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.627 -6.363 3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.147 -5.362 5.211 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.574 -4.040 4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.762 -2.896 4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.417 -4.247 5.313 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.459 -2.135 6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.940 -2.672 6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.570 -5.039 7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.206 -3.939 7.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.956 -4.446 9.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.189 -2.797 8.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.511 -3.863 8.914 1.00 0.00 H new ATOM 245 N ALA A 16 -9.165 -4.304 2.962 1.00 0.00 N ATOM 246 CA ALA A 16 -10.622 -4.229 3.010 1.00 0.00 C ATOM 247 C ALA A 16 -11.147 -3.233 2.003 1.00 0.00 C ATOM 248 O ALA A 16 -12.017 -2.399 2.296 1.00 0.00 O ATOM 249 CB ALA A 16 -11.025 -3.884 4.455 1.00 0.00 C ATOM 0 H ALA A 16 -8.709 -3.429 2.704 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.068 -5.185 2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.111 -3.820 4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.663 -4.660 5.129 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.587 -2.926 4.736 1.00 0.00 H new ATOM 255 N ARG A 17 -10.639 -3.317 0.788 1.00 0.00 N ATOM 256 CA ARG A 17 -11.094 -2.462 -0.304 1.00 0.00 C ATOM 257 C ARG A 17 -10.862 -3.121 -1.644 1.00 0.00 C ATOM 258 O ARG A 17 -10.573 -2.466 -2.655 1.00 0.00 O ATOM 259 CB ARG A 17 -10.362 -1.095 -0.212 1.00 0.00 C ATOM 260 CG ARG A 17 -11.111 0.093 -0.873 1.00 0.00 C ATOM 261 CD ARG A 17 -10.157 1.196 -1.351 1.00 0.00 C ATOM 262 NE ARG A 17 -9.722 0.870 -2.734 1.00 0.00 N ATOM 263 CZ ARG A 17 -9.827 1.674 -3.783 1.00 0.00 C ATOM 264 NH1 ARG A 17 -10.329 2.872 -3.742 1.00 0.00 N ATOM 265 NH2 ARG A 17 -9.401 1.232 -4.913 1.00 0.00 N ATOM 0 H ARG A 17 -9.904 -3.974 0.526 1.00 0.00 H new ATOM 0 HA ARG A 17 -12.168 -2.299 -0.213 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.193 -0.860 0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.382 -1.192 -0.678 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.691 -0.273 -1.720 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.820 0.514 -0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.655 2.165 -1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.294 1.266 -0.688 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.308 -0.049 -2.889 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.675 3.250 -2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.377 3.434 -4.592 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.001 0.296 -4.977 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.463 1.818 -5.746 1.00 0.00 H new ATOM 279 N GLU A 18 -11.010 -4.432 -1.676 1.00 0.00 N ATOM 280 CA GLU A 18 -10.751 -5.233 -2.871 1.00 0.00 C ATOM 281 C GLU A 18 -9.468 -4.818 -3.555 1.00 0.00 C ATOM 282 O GLU A 18 -8.545 -4.203 -2.933 1.00 0.00 O ATOM 283 CB GLU A 18 -11.981 -5.098 -3.814 1.00 0.00 C ATOM 284 CG GLU A 18 -13.069 -4.039 -3.431 1.00 0.00 C ATOM 285 CD GLU A 18 -14.363 -4.000 -4.247 1.00 0.00 C ATOM 286 OE1 GLU A 18 -15.334 -4.700 -3.990 1.00 0.00 O ATOM 287 OE2 GLU A 18 -14.333 -3.114 -5.281 1.00 0.00 O ATOM 288 OXT GLU A 18 -9.359 -5.124 -4.782 1.00 0.00 O ATOM 0 H GLU A 18 -11.315 -4.980 -0.872 1.00 0.00 H new ATOM 0 HA GLU A 18 -10.614 -6.278 -2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.615 -4.859 -4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.466 -6.072 -3.877 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.339 -4.202 -2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.609 -3.053 -3.491 1.00 0.00 H new TER 295 GLU A 18