USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 5 GLN : amide:sc=-0.00485 X(o=-0.0048,f=-0.0048) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.415 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.599 -9.539 -7.772 1.00 0.00 N ATOM 2 CA GLU A 1 -11.040 -8.321 -7.042 1.00 0.00 C ATOM 3 C GLU A 1 -11.566 -8.670 -5.654 1.00 0.00 C ATOM 4 O GLU A 1 -12.559 -9.384 -5.517 1.00 0.00 O ATOM 5 CB GLU A 1 -12.131 -7.630 -7.863 1.00 0.00 C ATOM 6 CG GLU A 1 -11.608 -6.520 -8.759 1.00 0.00 C ATOM 7 CD GLU A 1 -12.506 -6.261 -9.952 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.736 -6.431 -9.817 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.981 -5.887 -11.021 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.246 -9.271 -8.713 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.840 -10.008 -7.238 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.402 -10.191 -7.876 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.188 -7.654 -6.911 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.637 -8.374 -8.478 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.877 -7.217 -7.185 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.511 -5.604 -8.177 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.610 -6.782 -9.110 1.00 0.00 H new ATOM 18 N THR A 2 -10.893 -8.163 -4.626 1.00 0.00 N ATOM 19 CA THR A 2 -11.294 -8.422 -3.249 1.00 0.00 C ATOM 20 C THR A 2 -10.705 -7.380 -2.303 1.00 0.00 C ATOM 21 O THR A 2 -9.973 -6.485 -2.726 1.00 0.00 O ATOM 22 CB THR A 2 -10.859 -9.825 -2.823 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.156 -10.054 -1.455 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.380 -10.081 -3.030 1.00 0.00 C ATOM 0 H THR A 2 -10.068 -7.571 -4.721 1.00 0.00 H new ATOM 0 HA THR A 2 -12.381 -8.357 -3.196 1.00 0.00 H new ATOM 0 HB THR A 2 -11.420 -10.507 -3.462 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.871 -10.958 -1.205 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.137 -11.094 -2.708 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.135 -9.968 -4.086 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.802 -9.366 -2.445 1.00 0.00 H new ATOM 32 N ARG A 3 -11.033 -7.502 -1.022 1.00 0.00 N ATOM 33 CA ARG A 3 -10.542 -6.571 -0.012 1.00 0.00 C ATOM 34 C ARG A 3 -9.019 -6.611 0.082 1.00 0.00 C ATOM 35 O ARG A 3 -8.377 -5.591 0.333 1.00 0.00 O ATOM 36 CB ARG A 3 -11.156 -6.897 1.351 1.00 0.00 C ATOM 37 CG ARG A 3 -10.973 -5.794 2.380 1.00 0.00 C ATOM 38 CD ARG A 3 -9.872 -6.132 3.374 1.00 0.00 C ATOM 39 NE ARG A 3 -10.394 -6.815 4.556 1.00 0.00 N ATOM 40 CZ ARG A 3 -11.092 -6.210 5.514 1.00 0.00 C ATOM 41 NH1 ARG A 3 -11.357 -4.911 5.433 1.00 0.00 N ATOM 42 NH2 ARG A 3 -11.529 -6.905 6.555 1.00 0.00 N ATOM 0 H ARG A 3 -11.638 -8.238 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.840 -5.566 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.221 -7.090 1.223 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.709 -7.815 1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.732 -4.859 1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.910 -5.635 2.914 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.127 -6.763 2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.365 -5.217 3.678 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.213 -7.814 4.652 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.025 -4.372 4.633 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.892 -4.453 6.170 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.330 -7.903 6.622 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.064 -6.441 7.289 1.00 0.00 H new ATOM 56 N GLU A 4 -8.448 -7.794 -0.118 1.00 0.00 N ATOM 57 CA GLU A 4 -7.000 -7.967 -0.054 1.00 0.00 C ATOM 58 C GLU A 4 -6.292 -7.038 -1.036 1.00 0.00 C ATOM 59 O GLU A 4 -5.186 -6.568 -0.772 1.00 0.00 O ATOM 60 CB GLU A 4 -6.627 -9.420 -0.350 1.00 0.00 C ATOM 61 CG GLU A 4 -6.567 -10.297 0.890 1.00 0.00 C ATOM 62 CD GLU A 4 -5.151 -10.500 1.393 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.490 -11.456 0.934 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.703 -9.705 2.245 1.00 0.00 O ATOM 0 H GLU A 4 -8.965 -8.648 -0.326 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.675 -7.712 0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.354 -9.838 -1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.658 -9.443 -0.849 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.168 -9.845 1.679 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.012 -11.267 0.666 1.00 0.00 H new ATOM 71 N GLN A 5 -6.937 -6.779 -2.168 1.00 0.00 N ATOM 72 CA GLN A 5 -6.367 -5.906 -3.188 1.00 0.00 C ATOM 73 C GLN A 5 -6.281 -4.468 -2.688 1.00 0.00 C ATOM 74 O GLN A 5 -5.345 -3.740 -3.019 1.00 0.00 O ATOM 75 CB GLN A 5 -7.203 -5.966 -4.468 1.00 0.00 C ATOM 76 CG GLN A 5 -7.370 -7.372 -5.021 1.00 0.00 C ATOM 77 CD GLN A 5 -6.082 -7.926 -5.600 1.00 0.00 C ATOM 78 OE1 GLN A 5 -5.667 -7.545 -6.695 1.00 0.00 O ATOM 79 NE2 GLN A 5 -5.444 -8.830 -4.866 1.00 0.00 N ATOM 0 H GLN A 5 -7.854 -7.160 -2.402 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.358 -6.256 -3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.188 -5.544 -4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.735 -5.339 -5.227 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.721 -8.032 -4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.139 -7.366 -5.794 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.825 -9.116 -3.964 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.573 -9.239 -5.204 1.00 0.00 H new ATOM 88 N ARG A 6 -7.263 -4.065 -1.889 1.00 0.00 N ATOM 89 CA ARG A 6 -7.297 -2.713 -1.343 1.00 0.00 C ATOM 90 C ARG A 6 -6.124 -2.482 -0.398 1.00 0.00 C ATOM 91 O ARG A 6 -5.466 -1.443 -0.450 1.00 0.00 O ATOM 92 CB ARG A 6 -8.615 -2.471 -0.607 1.00 0.00 C ATOM 93 CG ARG A 6 -9.093 -1.029 -0.674 1.00 0.00 C ATOM 94 CD ARG A 6 -10.113 -0.726 0.413 1.00 0.00 C ATOM 95 NE ARG A 6 -9.620 0.265 1.366 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.607 1.576 1.133 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.058 2.056 -0.020 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.143 2.408 2.055 1.00 0.00 N ATOM 0 H ARG A 6 -8.045 -4.655 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.218 -2.010 -2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.382 -3.119 -1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.496 -2.758 0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.241 -0.357 -0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.534 -0.836 -1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.033 -0.362 -0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.362 -1.646 0.943 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.265 -0.067 2.263 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.417 1.420 -0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.046 3.061 -0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.796 2.044 2.942 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.133 3.412 1.877 1.00 0.00 H new ATOM 112 N ALA A 7 -5.867 -3.459 0.463 1.00 0.00 N ATOM 113 CA ALA A 7 -4.770 -3.367 1.419 1.00 0.00 C ATOM 114 C ALA A 7 -3.442 -3.149 0.705 1.00 0.00 C ATOM 115 O ALA A 7 -2.543 -2.492 1.229 1.00 0.00 O ATOM 116 CB ALA A 7 -4.711 -4.622 2.276 1.00 0.00 C ATOM 0 H ALA A 7 -6.404 -4.325 0.519 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.952 -2.508 2.065 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.887 -4.540 2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.649 -4.735 2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.555 -5.492 1.638 1.00 0.00 H new ATOM 122 N ILE A 8 -3.328 -3.703 -0.498 1.00 0.00 N ATOM 123 CA ILE A 8 -2.113 -3.572 -1.291 1.00 0.00 C ATOM 124 C ILE A 8 -2.027 -2.197 -1.941 1.00 0.00 C ATOM 125 O ILE A 8 -1.052 -1.468 -1.756 1.00 0.00 O ATOM 126 CB ILE A 8 -2.045 -4.650 -2.388 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.269 -6.037 -1.783 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.709 -4.590 -3.111 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.698 -7.076 -2.797 1.00 0.00 C ATOM 0 H ILE A 8 -4.065 -4.248 -0.945 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.272 -3.701 -0.609 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.835 -4.458 -3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.348 -6.368 -1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.028 -5.967 -1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.678 -5.359 -3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.588 -3.609 -3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.098 -4.759 -2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.839 -8.035 -2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.635 -6.767 -3.260 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.930 -7.175 -3.564 1.00 0.00 H new ATOM 141 N ARG A 9 -3.055 -1.853 -2.706 1.00 0.00 N ATOM 142 CA ARG A 9 -3.107 -0.566 -3.394 1.00 0.00 C ATOM 143 C ARG A 9 -2.890 0.590 -2.422 1.00 0.00 C ATOM 144 O ARG A 9 -2.312 1.615 -2.783 1.00 0.00 O ATOM 145 CB ARG A 9 -4.449 -0.402 -4.110 1.00 0.00 C ATOM 146 CG ARG A 9 -4.326 0.201 -5.501 1.00 0.00 C ATOM 147 CD ARG A 9 -5.210 -0.522 -6.507 1.00 0.00 C ATOM 148 NE ARG A 9 -6.380 0.270 -6.876 1.00 0.00 N ATOM 149 CZ ARG A 9 -6.319 1.412 -7.556 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.147 1.901 -7.942 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.433 2.068 -7.851 1.00 0.00 N ATOM 0 H ARG A 9 -3.867 -2.448 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.303 -0.547 -4.130 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.932 -1.376 -4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.099 0.230 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.601 1.255 -5.466 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.287 0.153 -5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.630 -0.750 -7.401 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.535 -1.474 -6.086 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.299 -0.073 -6.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.287 1.401 -7.718 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.107 2.777 -8.463 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.336 1.697 -7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.386 2.944 -8.372 1.00 0.00 H new ATOM 165 N LEU A 10 -3.355 0.418 -1.189 1.00 0.00 N ATOM 166 CA LEU A 10 -3.209 1.451 -0.169 1.00 0.00 C ATOM 167 C LEU A 10 -1.870 1.320 0.550 1.00 0.00 C ATOM 168 O LEU A 10 -1.306 2.310 1.016 1.00 0.00 O ATOM 169 CB LEU A 10 -4.357 1.371 0.840 1.00 0.00 C ATOM 170 CG LEU A 10 -4.369 0.115 1.715 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.415 0.272 2.889 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.779 -0.175 2.205 1.00 0.00 C ATOM 0 H LEU A 10 -3.835 -0.424 -0.872 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.241 2.422 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.311 2.246 1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.301 1.426 0.298 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.033 -0.729 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.437 -0.631 3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.403 0.433 2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.720 1.126 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.771 -1.071 2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.141 0.670 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.436 -0.332 1.350 1.00 0.00 H new ATOM 184 N ALA A 11 -1.365 0.092 0.637 1.00 0.00 N ATOM 185 CA ALA A 11 -0.092 -0.164 1.298 1.00 0.00 C ATOM 186 C ALA A 11 1.078 0.248 0.411 1.00 0.00 C ATOM 187 O ALA A 11 1.943 1.020 0.826 1.00 0.00 O ATOM 188 CB ALA A 11 0.022 -1.633 1.674 1.00 0.00 C ATOM 0 H ALA A 11 -1.819 -0.739 0.258 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.056 0.436 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.978 -1.809 2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.790 -1.899 2.351 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.040 -2.245 0.774 1.00 0.00 H new ATOM 194 N ARG A 12 1.095 -0.269 -0.812 1.00 0.00 N ATOM 195 CA ARG A 12 2.158 0.046 -1.761 1.00 0.00 C ATOM 196 C ARG A 12 1.626 0.905 -2.905 1.00 0.00 C ATOM 197 O ARG A 12 1.561 0.462 -4.053 1.00 0.00 O ATOM 198 CB ARG A 12 2.776 -1.243 -2.311 1.00 0.00 C ATOM 199 CG ARG A 12 4.087 -1.622 -1.642 1.00 0.00 C ATOM 200 CD ARG A 12 3.918 -1.796 -0.141 1.00 0.00 C ATOM 201 NE ARG A 12 3.498 -3.151 0.210 1.00 0.00 N ATOM 202 CZ ARG A 12 4.307 -4.208 0.184 1.00 0.00 C ATOM 203 NH1 ARG A 12 5.576 -4.072 -0.180 1.00 0.00 N ATOM 204 NH2 ARG A 12 3.845 -5.404 0.521 1.00 0.00 N ATOM 0 H ARG A 12 0.385 -0.908 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 12 2.928 0.612 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.065 -2.059 -2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.944 -1.128 -3.382 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.464 -2.548 -2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.833 -0.852 -1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.859 -1.568 0.359 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.181 -1.082 0.226 1.00 0.00 H new ATOM 0 HE ARG A 12 2.528 -3.295 0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.936 -3.154 -0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.191 -4.885 -0.198 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.870 -5.514 0.800 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.464 -6.214 0.501 1.00 0.00 H new ATOM 218 N MET A 13 1.245 2.138 -2.584 1.00 0.00 N ATOM 219 CA MET A 13 0.718 3.060 -3.582 1.00 0.00 C ATOM 220 C MET A 13 1.842 3.869 -4.220 1.00 0.00 C ATOM 221 O MET A 13 2.654 4.479 -3.525 1.00 0.00 O ATOM 222 CB MET A 13 -0.307 4.002 -2.947 1.00 0.00 C ATOM 223 CG MET A 13 -1.163 4.744 -3.962 1.00 0.00 C ATOM 224 SD MET A 13 -1.291 6.508 -3.608 1.00 0.00 S ATOM 225 CE MET A 13 -2.944 6.854 -4.204 1.00 0.00 C ATOM 0 H MET A 13 1.292 2.521 -1.640 1.00 0.00 H new ATOM 0 HA MET A 13 0.228 2.474 -4.360 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.957 3.427 -2.287 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.216 4.728 -2.325 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.740 4.607 -4.957 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.162 4.307 -3.977 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.171 7.909 -4.054 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.005 6.617 -5.266 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.663 6.246 -3.655 1.00 0.00 H new ATOM 235 N SER A 14 1.883 3.870 -5.549 1.00 0.00 N ATOM 236 CA SER A 14 2.908 4.605 -6.280 1.00 0.00 C ATOM 237 C SER A 14 2.369 5.942 -6.779 1.00 0.00 C ATOM 238 O SER A 14 1.316 6.402 -6.335 1.00 0.00 O ATOM 239 CB SER A 14 3.419 3.773 -7.458 1.00 0.00 C ATOM 240 OG SER A 14 4.572 4.359 -8.035 1.00 0.00 O ATOM 0 H SER A 14 1.219 3.370 -6.140 1.00 0.00 H new ATOM 0 HA SER A 14 3.735 4.801 -5.598 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.651 2.763 -7.120 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.636 3.685 -8.212 1.00 0.00 H new ATOM 0 HG SER A 14 4.879 3.807 -8.784 1.00 0.00 H new ATOM 246 N ALA A 15 3.097 6.566 -7.700 1.00 0.00 N ATOM 247 CA ALA A 15 2.692 7.854 -8.252 1.00 0.00 C ATOM 248 C ALA A 15 2.577 8.907 -7.159 1.00 0.00 C ATOM 249 O ALA A 15 1.889 9.916 -7.314 1.00 0.00 O ATOM 250 CB ALA A 15 1.374 7.716 -8.984 1.00 0.00 C ATOM 0 H ALA A 15 3.970 6.200 -8.080 1.00 0.00 H new ATOM 0 HA ALA A 15 3.459 8.178 -8.955 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.081 8.683 -9.392 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.483 6.997 -9.796 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.608 7.368 -8.291 1.00 0.00 H new ATOM 256 N TYR A 16 3.256 8.652 -6.056 1.00 0.00 N ATOM 257 CA TYR A 16 3.249 9.553 -4.912 1.00 0.00 C ATOM 258 C TYR A 16 4.136 9.001 -3.798 1.00 0.00 C ATOM 259 O TYR A 16 4.999 8.158 -4.044 1.00 0.00 O ATOM 260 CB TYR A 16 1.819 9.747 -4.405 1.00 0.00 C ATOM 261 CG TYR A 16 1.473 11.187 -4.098 1.00 0.00 C ATOM 262 CD1 TYR A 16 1.374 12.129 -5.114 1.00 0.00 C ATOM 263 CD2 TYR A 16 1.246 11.603 -2.792 1.00 0.00 C ATOM 264 CE1 TYR A 16 1.057 13.445 -4.837 1.00 0.00 C ATOM 265 CE2 TYR A 16 0.929 12.918 -2.507 1.00 0.00 C ATOM 266 CZ TYR A 16 0.835 13.835 -3.533 1.00 0.00 C ATOM 267 OH TYR A 16 0.520 15.145 -3.253 1.00 0.00 O ATOM 0 H TYR A 16 3.827 7.817 -5.925 1.00 0.00 H new ATOM 0 HA TYR A 16 3.645 10.520 -5.224 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.123 9.367 -5.153 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.678 9.149 -3.505 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.548 11.828 -6.137 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.318 10.887 -1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.983 14.165 -5.638 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.756 13.226 -1.486 1.00 0.00 H new ATOM 0 HH TYR A 16 0.394 15.252 -2.287 1.00 0.00 H new ATOM 277 N ALA A 17 3.920 9.473 -2.574 1.00 0.00 N ATOM 278 CA ALA A 17 4.701 9.014 -1.432 1.00 0.00 C ATOM 279 C ALA A 17 6.170 9.400 -1.580 1.00 0.00 C ATOM 280 O ALA A 17 6.546 10.102 -2.518 1.00 0.00 O ATOM 281 CB ALA A 17 4.560 7.506 -1.270 1.00 0.00 C ATOM 0 H ALA A 17 3.212 10.172 -2.348 1.00 0.00 H new ATOM 0 HA ALA A 17 4.315 9.502 -0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.148 7.175 -0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.512 7.254 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.919 7.008 -2.171 1.00 0.00 H new ATOM 287 N ALA A 18 6.994 8.936 -0.647 1.00 0.00 N ATOM 288 CA ALA A 18 8.421 9.231 -0.672 1.00 0.00 C ATOM 289 C ALA A 18 9.209 8.079 -1.287 1.00 0.00 C ATOM 290 O ALA A 18 10.371 7.859 -0.946 1.00 0.00 O ATOM 291 CB ALA A 18 8.922 9.527 0.733 1.00 0.00 C ATOM 0 H ALA A 18 6.698 8.354 0.136 1.00 0.00 H new ATOM 0 HA ALA A 18 8.575 10.113 -1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.989 9.746 0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.388 10.387 1.136 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.749 8.661 1.371 1.00 0.00 H new ATOM 297 N ARG A 19 8.570 7.346 -2.193 1.00 0.00 N ATOM 298 CA ARG A 19 9.211 6.218 -2.855 1.00 0.00 C ATOM 299 C ARG A 19 9.469 6.525 -4.327 1.00 0.00 C ATOM 300 O ARG A 19 10.455 6.066 -4.904 1.00 0.00 O ATOM 301 CB ARG A 19 8.344 4.964 -2.727 1.00 0.00 C ATOM 302 CG ARG A 19 9.052 3.689 -3.156 1.00 0.00 C ATOM 303 CD ARG A 19 8.063 2.567 -3.427 1.00 0.00 C ATOM 304 NE ARG A 19 7.667 2.513 -4.832 1.00 0.00 N ATOM 305 CZ ARG A 19 8.484 2.146 -5.818 1.00 0.00 C ATOM 306 NH1 ARG A 19 9.738 1.801 -5.557 1.00 0.00 N ATOM 307 NH2 ARG A 19 8.044 2.124 -7.069 1.00 0.00 N ATOM 0 H ARG A 19 7.607 7.514 -2.485 1.00 0.00 H new ATOM 0 HA ARG A 19 10.169 6.040 -2.367 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.021 4.860 -1.691 1.00 0.00 H new ATOM 0 HB3 ARG A 19 7.445 5.091 -3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.640 3.882 -4.054 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.750 3.380 -2.378 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.508 1.614 -3.139 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.178 2.706 -2.806 1.00 0.00 H new ATOM 0 HE ARG A 19 6.710 2.771 -5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.082 1.816 -4.597 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.359 1.521 -6.317 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.081 2.388 -7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.669 1.843 -7.825 1.00 0.00 H new ATOM 321 N ARG A 20 8.575 7.303 -4.928 1.00 0.00 N ATOM 322 CA ARG A 20 8.706 7.673 -6.333 1.00 0.00 C ATOM 323 C ARG A 20 8.969 9.168 -6.479 1.00 0.00 C ATOM 324 O ARG A 20 9.843 9.583 -7.239 1.00 0.00 O ATOM 325 CB ARG A 20 7.441 7.287 -7.103 1.00 0.00 C ATOM 326 CG ARG A 20 7.621 7.300 -8.614 1.00 0.00 C ATOM 327 CD ARG A 20 7.174 5.990 -9.242 1.00 0.00 C ATOM 328 NE ARG A 20 7.081 6.084 -10.697 1.00 0.00 N ATOM 329 CZ ARG A 20 6.105 6.724 -11.337 1.00 0.00 C ATOM 330 NH1 ARG A 20 5.137 7.326 -10.656 1.00 0.00 N ATOM 331 NH2 ARG A 20 6.095 6.764 -12.662 1.00 0.00 N ATOM 0 H ARG A 20 7.752 7.689 -4.465 1.00 0.00 H new ATOM 0 HA ARG A 20 9.555 7.131 -6.749 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.125 6.291 -6.791 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.638 7.974 -6.835 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.049 8.123 -9.042 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.669 7.481 -8.855 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.877 5.201 -8.974 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.204 5.705 -8.834 1.00 0.00 H new ATOM 0 HE ARG A 20 7.806 5.633 -11.255 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.138 7.300 -9.636 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.392 7.815 -11.153 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.836 6.304 -13.192 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.347 7.255 -13.152 1.00 0.00 H new ATOM 345 N LEU A 21 8.206 9.972 -5.746 1.00 0.00 N ATOM 346 CA LEU A 21 8.358 11.422 -5.792 1.00 0.00 C ATOM 347 C LEU A 21 9.745 11.839 -5.313 1.00 0.00 C ATOM 348 O LEU A 21 10.291 11.256 -4.376 1.00 0.00 O ATOM 349 CB LEU A 21 7.285 12.095 -4.933 1.00 0.00 C ATOM 350 CG LEU A 21 5.859 11.979 -5.472 1.00 0.00 C ATOM 351 CD1 LEU A 21 4.887 12.726 -4.573 1.00 0.00 C ATOM 352 CD2 LEU A 21 5.784 12.509 -6.896 1.00 0.00 C ATOM 0 H LEU A 21 7.476 9.644 -5.113 1.00 0.00 H new ATOM 0 HA LEU A 21 8.239 11.743 -6.827 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.316 11.661 -3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.533 13.151 -4.830 1.00 0.00 H new ATOM 0 HG LEU A 21 5.578 10.926 -5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.877 12.633 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.921 12.303 -3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.165 13.779 -4.532 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.762 12.419 -7.264 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.084 13.557 -6.911 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.452 11.931 -7.535 1.00 0.00 H new ATOM 364 N ALA A 22 10.310 12.851 -5.963 1.00 0.00 N ATOM 365 CA ALA A 22 11.634 13.346 -5.604 1.00 0.00 C ATOM 366 C ALA A 22 12.686 12.251 -5.743 1.00 0.00 C ATOM 367 O ALA A 22 13.150 11.693 -4.748 1.00 0.00 O ATOM 368 CB ALA A 22 11.624 13.896 -4.186 1.00 0.00 C ATOM 0 H ALA A 22 9.872 13.344 -6.741 1.00 0.00 H new ATOM 0 HA ALA A 22 11.894 14.151 -6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.618 14.262 -3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.907 14.715 -4.118 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.339 13.106 -3.491 1.00 0.00 H new ATOM 374 N ASN A 23 13.057 11.946 -6.981 1.00 0.00 N ATOM 375 CA ASN A 23 14.053 10.917 -7.250 1.00 0.00 C ATOM 376 C ASN A 23 14.790 11.200 -8.555 1.00 0.00 C ATOM 377 O ASN A 23 14.166 11.771 -9.474 1.00 0.00 O ATOM 378 CB ASN A 23 13.390 9.539 -7.309 1.00 0.00 C ATOM 379 CG ASN A 23 13.798 8.650 -6.150 1.00 0.00 C ATOM 380 OD1 ASN A 23 13.147 8.632 -5.106 1.00 0.00 O ATOM 381 ND2 ASN A 23 14.884 7.906 -6.330 1.00 0.00 N ATOM 382 OXT ASN A 23 15.986 10.850 -8.647 1.00 0.00 O ATOM 0 H ASN A 23 12.682 12.398 -7.815 1.00 0.00 H new ATOM 0 HA ASN A 23 14.779 10.927 -6.437 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.307 9.660 -7.307 1.00 0.00 H new ATOM 0 HB3 ASN A 23 13.654 9.052 -8.247 1.00 0.00 H new ATOM 0 HD21 ASN A 23 15.208 7.288 -5.586 1.00 0.00 H new ATOM 0 HD22 ASN A 23 15.394 7.952 -7.212 1.00 0.00 H new TER 389 ASN A 23