USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 233 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.4! C(o=-1.4!,f=-3.6!) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 8.785 -9.003 4.033 1.00 0.00 N ATOM 2 CA PRO A 1 9.120 -7.567 3.903 1.00 0.00 C ATOM 3 C PRO A 1 7.985 -6.836 3.180 1.00 0.00 C ATOM 4 O PRO A 1 7.235 -7.425 2.428 1.00 0.00 O ATOM 5 CB PRO A 1 10.407 -7.449 3.094 1.00 0.00 C ATOM 6 CG PRO A 1 10.800 -8.859 2.772 1.00 0.00 C ATOM 7 CD PRO A 1 9.583 -9.757 3.054 1.00 0.00 C ATOM 0 H2 PRO A 1 7.789 -9.151 3.869 1.00 0.00 H new ATOM 0 H3 PRO A 1 8.983 -9.329 4.979 1.00 0.00 H new ATOM 0 HA PRO A 1 9.253 -7.120 4.888 1.00 0.00 H new ATOM 0 HB2 PRO A 1 10.249 -6.867 2.186 1.00 0.00 H new ATOM 0 HB3 PRO A 1 11.186 -6.944 3.665 1.00 0.00 H new ATOM 0 HG2 PRO A 1 11.104 -8.943 1.729 1.00 0.00 H new ATOM 0 HG3 PRO A 1 11.652 -9.167 3.378 1.00 0.00 H new ATOM 0 HD2 PRO A 1 9.014 -9.951 2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 1 9.888 -10.725 3.452 1.00 0.00 H new ATOM 17 N PHE A 2 7.859 -5.557 3.400 1.00 0.00 N ATOM 18 CA PHE A 2 6.776 -4.790 2.723 1.00 0.00 C ATOM 19 C PHE A 2 7.406 -3.767 1.761 1.00 0.00 C ATOM 20 O PHE A 2 7.902 -2.737 2.174 1.00 0.00 O ATOM 21 CB PHE A 2 5.919 -4.076 3.773 1.00 0.00 C ATOM 22 CG PHE A 2 6.592 -2.799 4.209 1.00 0.00 C ATOM 23 CD1 PHE A 2 7.646 -2.842 5.127 1.00 0.00 C ATOM 24 CD2 PHE A 2 6.158 -1.572 3.695 1.00 0.00 C ATOM 25 CE1 PHE A 2 8.268 -1.656 5.532 1.00 0.00 C ATOM 26 CE2 PHE A 2 6.780 -0.386 4.099 1.00 0.00 C ATOM 27 CZ PHE A 2 7.836 -0.427 5.018 1.00 0.00 C ATOM 0 H PHE A 2 8.458 -5.010 4.018 1.00 0.00 H new ATOM 0 HA PHE A 2 6.140 -5.469 2.155 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.934 -3.855 3.361 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.766 -4.728 4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.980 -3.790 5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.343 -1.541 2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.082 -1.688 6.241 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.446 0.561 3.702 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.317 0.488 5.330 1.00 0.00 H new ATOM 37 N PRO A 3 7.409 -4.068 0.487 1.00 0.00 N ATOM 38 CA PRO A 3 8.011 -3.179 -0.547 1.00 0.00 C ATOM 39 C PRO A 3 7.353 -1.790 -0.643 1.00 0.00 C ATOM 40 O PRO A 3 8.035 -0.793 -0.776 1.00 0.00 O ATOM 41 CB PRO A 3 7.857 -3.937 -1.869 1.00 0.00 C ATOM 42 CG PRO A 3 7.188 -5.242 -1.576 1.00 0.00 C ATOM 43 CD PRO A 3 6.841 -5.292 -0.089 1.00 0.00 C ATOM 0 HA PRO A 3 9.049 -2.968 -0.289 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.265 -3.355 -2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.831 -4.103 -2.329 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.286 -5.348 -2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.845 -6.071 -1.839 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.762 -5.333 0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.262 -6.180 0.383 1.00 0.00 H new ATOM 51 N PRO A 4 6.048 -1.718 -0.591 1.00 0.00 N ATOM 52 CA PRO A 4 5.326 -0.421 -0.692 1.00 0.00 C ATOM 53 C PRO A 4 5.667 0.530 0.460 1.00 0.00 C ATOM 54 O PRO A 4 5.638 0.161 1.616 1.00 0.00 O ATOM 55 CB PRO A 4 3.835 -0.782 -0.672 1.00 0.00 C ATOM 56 CG PRO A 4 3.735 -2.274 -0.579 1.00 0.00 C ATOM 57 CD PRO A 4 5.142 -2.853 -0.424 1.00 0.00 C ATOM 0 HA PRO A 4 5.614 0.109 -1.600 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.338 -0.311 0.176 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.341 -0.420 -1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.114 -2.559 0.270 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.257 -2.677 -1.472 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.270 -3.318 0.554 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.335 -3.623 -1.171 1.00 0.00 H new ATOM 65 N THR A 5 5.991 1.753 0.146 1.00 0.00 N ATOM 66 CA THR A 5 6.337 2.739 1.209 1.00 0.00 C ATOM 67 C THR A 5 5.461 3.986 1.040 1.00 0.00 C ATOM 68 O THR A 5 5.849 4.928 0.378 1.00 0.00 O ATOM 69 CB THR A 5 7.809 3.133 1.073 1.00 0.00 C ATOM 70 OG1 THR A 5 8.099 4.190 1.977 1.00 0.00 O ATOM 71 CG2 THR A 5 8.088 3.593 -0.359 1.00 0.00 C ATOM 0 H THR A 5 6.031 2.115 -0.807 1.00 0.00 H new ATOM 0 HA THR A 5 6.166 2.298 2.191 1.00 0.00 H new ATOM 0 HB THR A 5 8.438 2.273 1.303 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.042 4.443 1.893 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.137 3.873 -0.453 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.865 2.781 -1.052 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.460 4.453 -0.594 1.00 0.00 H new ATOM 79 N PRO A 6 4.282 3.995 1.615 1.00 0.00 N ATOM 80 CA PRO A 6 3.361 5.155 1.485 1.00 0.00 C ATOM 81 C PRO A 6 4.015 6.466 1.939 1.00 0.00 C ATOM 82 O PRO A 6 4.888 6.473 2.783 1.00 0.00 O ATOM 83 CB PRO A 6 2.159 4.822 2.381 1.00 0.00 C ATOM 84 CG PRO A 6 2.414 3.484 3.002 1.00 0.00 C ATOM 85 CD PRO A 6 3.714 2.916 2.432 1.00 0.00 C ATOM 0 HA PRO A 6 3.078 5.308 0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.033 5.583 3.151 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.239 4.804 1.796 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.486 3.578 4.085 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.584 2.808 2.796 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.398 2.624 3.229 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.525 2.026 1.832 1.00 0.00 H new ATOM 93 N PRO A 7 3.590 7.570 1.380 1.00 0.00 N ATOM 94 CA PRO A 7 4.138 8.909 1.731 1.00 0.00 C ATOM 95 C PRO A 7 3.963 9.228 3.218 1.00 0.00 C ATOM 96 O PRO A 7 4.916 9.272 3.971 1.00 0.00 O ATOM 97 CB PRO A 7 3.337 9.909 0.891 1.00 0.00 C ATOM 98 CG PRO A 7 2.345 9.132 0.082 1.00 0.00 C ATOM 99 CD PRO A 7 2.546 7.641 0.352 1.00 0.00 C ATOM 0 HA PRO A 7 5.209 8.950 1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.828 10.627 1.534 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.000 10.479 0.239 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.330 9.429 0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.475 9.344 -0.979 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.622 7.176 0.697 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.849 7.115 -0.553 1.00 0.00 H new ATOM 107 N GLY A 8 2.751 9.452 3.646 1.00 0.00 N ATOM 108 CA GLY A 8 2.516 9.767 5.083 1.00 0.00 C ATOM 109 C GLY A 8 1.051 10.159 5.292 1.00 0.00 C ATOM 110 O GLY A 8 0.282 10.258 4.357 1.00 0.00 O ATOM 0 H GLY A 8 1.914 9.431 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.763 8.903 5.700 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.169 10.581 5.398 1.00 0.00 H new ATOM 114 N GLU A 9 0.663 10.382 6.517 1.00 0.00 N ATOM 115 CA GLU A 9 -0.748 10.769 6.805 1.00 0.00 C ATOM 116 C GLU A 9 -1.069 12.112 6.147 1.00 0.00 C ATOM 117 O GLU A 9 -2.181 12.356 5.721 1.00 0.00 O ATOM 118 CB GLU A 9 -0.936 10.888 8.318 1.00 0.00 C ATOM 119 CG GLU A 9 -2.403 11.181 8.636 1.00 0.00 C ATOM 120 CD GLU A 9 -2.559 11.408 10.141 1.00 0.00 C ATOM 121 OE1 GLU A 9 -1.553 11.388 10.831 1.00 0.00 O ATOM 122 OE2 GLU A 9 -3.682 11.598 10.578 1.00 0.00 O ATOM 0 H GLU A 9 1.266 10.312 7.337 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.418 10.008 6.405 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.626 9.964 8.806 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.303 11.684 8.711 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.737 12.062 8.087 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.030 10.349 8.315 1.00 0.00 H new ATOM 129 N GLU A 10 -0.108 12.989 6.068 1.00 0.00 N ATOM 130 CA GLU A 10 -0.362 14.319 5.447 1.00 0.00 C ATOM 131 C GLU A 10 -0.841 14.133 4.003 1.00 0.00 C ATOM 132 O GLU A 10 -1.625 14.911 3.497 1.00 0.00 O ATOM 133 CB GLU A 10 0.927 15.142 5.458 1.00 0.00 C ATOM 134 CG GLU A 10 0.625 16.569 4.991 1.00 0.00 C ATOM 135 CD GLU A 10 -0.151 17.312 6.083 1.00 0.00 C ATOM 136 OE1 GLU A 10 0.002 16.955 7.239 1.00 0.00 O ATOM 137 OE2 GLU A 10 -0.883 18.227 5.743 1.00 0.00 O ATOM 0 H GLU A 10 0.843 12.843 6.407 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.131 14.842 6.016 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.352 15.159 6.462 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.670 14.684 4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.554 17.094 4.769 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.044 16.546 4.069 1.00 0.00 H new ATOM 144 N ALA A 11 -0.373 13.114 3.336 1.00 0.00 N ATOM 145 CA ALA A 11 -0.799 12.888 1.924 1.00 0.00 C ATOM 146 C ALA A 11 -2.252 12.407 1.890 1.00 0.00 C ATOM 147 O ALA A 11 -2.721 11.750 2.798 1.00 0.00 O ATOM 148 CB ALA A 11 0.101 11.831 1.283 1.00 0.00 C ATOM 0 H ALA A 11 0.285 12.428 3.706 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.717 13.824 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.210 11.666 0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.135 12.175 1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.020 10.898 1.840 1.00 0.00 H new ATOM 154 N PRO A 12 -2.957 12.736 0.839 1.00 0.00 N ATOM 155 CA PRO A 12 -4.381 12.336 0.667 1.00 0.00 C ATOM 156 C PRO A 12 -4.589 10.836 0.907 1.00 0.00 C ATOM 157 O PRO A 12 -3.736 10.022 0.614 1.00 0.00 O ATOM 158 CB PRO A 12 -4.719 12.687 -0.795 1.00 0.00 C ATOM 159 CG PRO A 12 -3.476 13.273 -1.408 1.00 0.00 C ATOM 160 CD PRO A 12 -2.469 13.533 -0.289 1.00 0.00 C ATOM 0 HA PRO A 12 -5.020 12.848 1.386 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.036 11.798 -1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.543 13.399 -0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.057 12.588 -2.145 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.711 14.200 -1.931 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.464 13.231 -0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.423 14.592 -0.036 1.00 0.00 H new ATOM 168 N VAL A 13 -5.723 10.469 1.439 1.00 0.00 N ATOM 169 CA VAL A 13 -6.002 9.028 1.704 1.00 0.00 C ATOM 170 C VAL A 13 -6.004 8.240 0.392 1.00 0.00 C ATOM 171 O VAL A 13 -5.889 7.030 0.386 1.00 0.00 O ATOM 172 CB VAL A 13 -7.370 8.892 2.377 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.469 9.277 1.385 1.00 0.00 C ATOM 174 CG2 VAL A 13 -7.574 7.442 2.822 1.00 0.00 C ATOM 0 H VAL A 13 -6.472 11.109 1.703 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.225 8.630 2.357 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.416 9.552 3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.443 9.180 1.865 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.324 10.308 1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.424 8.617 0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.548 7.342 3.302 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.528 6.785 1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.791 7.165 3.528 1.00 0.00 H new ATOM 184 N GLU A 14 -6.142 8.907 -0.721 1.00 0.00 N ATOM 185 CA GLU A 14 -6.158 8.184 -2.018 1.00 0.00 C ATOM 186 C GLU A 14 -4.818 7.493 -2.221 1.00 0.00 C ATOM 187 O GLU A 14 -4.739 6.404 -2.762 1.00 0.00 O ATOM 188 CB GLU A 14 -6.394 9.182 -3.155 1.00 0.00 C ATOM 189 CG GLU A 14 -7.777 9.816 -2.999 1.00 0.00 C ATOM 190 CD GLU A 14 -8.036 10.768 -4.169 1.00 0.00 C ATOM 191 OE1 GLU A 14 -7.094 11.064 -4.885 1.00 0.00 O ATOM 192 OE2 GLU A 14 -9.172 11.185 -4.326 1.00 0.00 O ATOM 0 H GLU A 14 -6.244 9.920 -0.786 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.957 7.443 -2.015 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.625 9.954 -3.141 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.321 8.676 -4.118 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.543 9.041 -2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.836 10.358 -2.055 1.00 0.00 H new ATOM 199 N ASP A 15 -3.757 8.115 -1.794 1.00 0.00 N ATOM 200 CA ASP A 15 -2.425 7.490 -1.969 1.00 0.00 C ATOM 201 C ASP A 15 -2.374 6.168 -1.200 1.00 0.00 C ATOM 202 O ASP A 15 -1.848 5.183 -1.676 1.00 0.00 O ATOM 203 CB ASP A 15 -1.340 8.429 -1.441 1.00 0.00 C ATOM 204 CG ASP A 15 0.028 7.946 -1.925 1.00 0.00 C ATOM 205 OD1 ASP A 15 0.624 7.133 -1.238 1.00 0.00 O ATOM 206 OD2 ASP A 15 0.454 8.392 -2.978 1.00 0.00 O ATOM 0 H ASP A 15 -3.757 9.025 -1.334 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.254 7.301 -3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.523 9.446 -1.788 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.364 8.455 -0.352 1.00 0.00 H new ATOM 211 N LEU A 16 -2.914 6.140 -0.013 1.00 0.00 N ATOM 212 CA LEU A 16 -2.891 4.883 0.788 1.00 0.00 C ATOM 213 C LEU A 16 -3.737 3.808 0.100 1.00 0.00 C ATOM 214 O LEU A 16 -3.408 2.638 0.127 1.00 0.00 O ATOM 215 CB LEU A 16 -3.455 5.157 2.184 1.00 0.00 C ATOM 216 CG LEU A 16 -2.622 6.242 2.869 1.00 0.00 C ATOM 217 CD1 LEU A 16 -3.063 6.382 4.327 1.00 0.00 C ATOM 218 CD2 LEU A 16 -1.142 5.853 2.822 1.00 0.00 C ATOM 0 H LEU A 16 -3.370 6.933 0.437 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.863 4.531 0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.495 5.474 2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.441 4.244 2.779 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.768 7.191 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.469 7.155 4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.117 6.657 4.363 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.918 5.433 4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.547 6.625 3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.999 4.904 3.339 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.825 5.752 1.784 1.00 0.00 H new ATOM 230 N ILE A 17 -4.830 4.187 -0.506 1.00 0.00 N ATOM 231 CA ILE A 17 -5.690 3.173 -1.176 1.00 0.00 C ATOM 232 C ILE A 17 -4.896 2.442 -2.259 1.00 0.00 C ATOM 233 O ILE A 17 -4.891 1.229 -2.321 1.00 0.00 O ATOM 234 CB ILE A 17 -6.905 3.854 -1.808 1.00 0.00 C ATOM 235 CG1 ILE A 17 -7.761 4.493 -0.709 1.00 0.00 C ATOM 236 CG2 ILE A 17 -7.735 2.813 -2.564 1.00 0.00 C ATOM 237 CD1 ILE A 17 -8.959 5.205 -1.338 1.00 0.00 C ATOM 0 H ILE A 17 -5.162 5.150 -0.565 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.026 2.453 -0.430 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.571 4.626 -2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.105 3.729 -0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.164 5.202 -0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.602 3.296 -3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.125 2.359 -3.345 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.070 2.042 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.566 5.658 -0.554 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.606 5.981 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.561 4.484 -1.892 1.00 0.00 H new ATOM 249 N ARG A 18 -4.224 3.155 -3.121 1.00 0.00 N ATOM 250 CA ARG A 18 -3.447 2.457 -4.183 1.00 0.00 C ATOM 251 C ARG A 18 -2.361 1.601 -3.539 1.00 0.00 C ATOM 252 O ARG A 18 -2.133 0.470 -3.929 1.00 0.00 O ATOM 253 CB ARG A 18 -2.810 3.474 -5.125 1.00 0.00 C ATOM 254 CG ARG A 18 -3.909 4.224 -5.876 1.00 0.00 C ATOM 255 CD ARG A 18 -3.389 4.641 -7.250 1.00 0.00 C ATOM 256 NE ARG A 18 -3.259 3.429 -8.109 1.00 0.00 N ATOM 257 CZ ARG A 18 -3.138 3.557 -9.403 1.00 0.00 C ATOM 258 NH1 ARG A 18 -2.387 4.504 -9.897 1.00 0.00 N ATOM 259 NH2 ARG A 18 -3.772 2.743 -10.201 1.00 0.00 N ATOM 0 H ARG A 18 -4.179 4.174 -3.137 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.121 1.821 -4.757 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.196 4.175 -4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.150 2.970 -5.831 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.789 3.590 -5.985 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.218 5.103 -5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.071 5.356 -7.709 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.424 5.138 -7.152 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.265 2.501 -7.686 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.895 5.143 -9.272 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.292 4.605 -10.908 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.362 2.006 -9.814 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.678 2.843 -11.212 1.00 0.00 H new ATOM 273 N PHE A 19 -1.699 2.114 -2.541 1.00 0.00 N ATOM 274 CA PHE A 19 -0.651 1.305 -1.869 1.00 0.00 C ATOM 275 C PHE A 19 -1.318 0.066 -1.284 1.00 0.00 C ATOM 276 O PHE A 19 -0.756 -1.011 -1.271 1.00 0.00 O ATOM 277 CB PHE A 19 0.015 2.127 -0.766 1.00 0.00 C ATOM 278 CG PHE A 19 1.038 3.046 -1.389 1.00 0.00 C ATOM 279 CD1 PHE A 19 0.657 3.937 -2.398 1.00 0.00 C ATOM 280 CD2 PHE A 19 2.368 3.006 -0.957 1.00 0.00 C ATOM 281 CE1 PHE A 19 1.605 4.788 -2.976 1.00 0.00 C ATOM 282 CE2 PHE A 19 3.318 3.857 -1.535 1.00 0.00 C ATOM 283 CZ PHE A 19 2.936 4.749 -2.544 1.00 0.00 C ATOM 0 H PHE A 19 -1.838 3.052 -2.165 1.00 0.00 H new ATOM 0 HA PHE A 19 0.120 1.011 -2.581 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.733 2.707 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.493 1.468 -0.041 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.370 3.968 -2.731 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.662 2.319 -0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.310 5.475 -3.755 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.345 3.825 -1.202 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.668 5.407 -2.989 1.00 0.00 H new ATOM 293 N TYR A 20 -2.534 0.206 -0.828 1.00 0.00 N ATOM 294 CA TYR A 20 -3.256 -0.968 -0.279 1.00 0.00 C ATOM 295 C TYR A 20 -3.316 -2.025 -1.380 1.00 0.00 C ATOM 296 O TYR A 20 -3.174 -3.207 -1.134 1.00 0.00 O ATOM 297 CB TYR A 20 -4.674 -0.552 0.128 1.00 0.00 C ATOM 298 CG TYR A 20 -5.376 -1.710 0.796 1.00 0.00 C ATOM 299 CD1 TYR A 20 -5.186 -1.952 2.162 1.00 0.00 C ATOM 300 CD2 TYR A 20 -6.222 -2.538 0.050 1.00 0.00 C ATOM 301 CE1 TYR A 20 -5.842 -3.022 2.781 1.00 0.00 C ATOM 302 CE2 TYR A 20 -6.876 -3.610 0.668 1.00 0.00 C ATOM 303 CZ TYR A 20 -6.687 -3.851 2.033 1.00 0.00 C ATOM 304 OH TYR A 20 -7.332 -4.907 2.643 1.00 0.00 O ATOM 0 H TYR A 20 -3.054 1.083 -0.814 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.747 -1.363 0.600 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.632 0.300 0.807 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.235 -0.233 -0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.533 -1.313 2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.370 -2.350 -1.003 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.697 -3.208 3.835 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.526 -4.251 0.091 1.00 0.00 H new ATOM 0 HH TYR A 20 -7.880 -5.381 1.983 1.00 0.00 H new ATOM 314 N ASN A 21 -3.507 -1.597 -2.602 1.00 0.00 N ATOM 315 CA ASN A 21 -3.555 -2.567 -3.729 1.00 0.00 C ATOM 316 C ASN A 21 -2.224 -3.324 -3.773 1.00 0.00 C ATOM 317 O ASN A 21 -2.182 -4.535 -3.886 1.00 0.00 O ATOM 318 CB ASN A 21 -3.783 -1.804 -5.046 1.00 0.00 C ATOM 319 CG ASN A 21 -2.514 -1.823 -5.905 1.00 0.00 C ATOM 320 OD1 ASN A 21 -2.167 -2.839 -6.474 1.00 0.00 O ATOM 321 ND2 ASN A 21 -1.804 -0.735 -6.024 1.00 0.00 N ATOM 0 H ASN A 21 -3.631 -0.619 -2.864 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.372 -3.276 -3.591 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.608 -2.256 -5.596 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.069 -0.774 -4.832 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.958 -0.738 -6.594 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.095 0.118 -5.547 1.00 0.00 H new ATOM 328 N ASP A 22 -1.135 -2.609 -3.665 1.00 0.00 N ATOM 329 CA ASP A 22 0.198 -3.273 -3.680 1.00 0.00 C ATOM 330 C ASP A 22 0.291 -4.223 -2.487 1.00 0.00 C ATOM 331 O ASP A 22 0.841 -5.302 -2.580 1.00 0.00 O ATOM 332 CB ASP A 22 1.299 -2.214 -3.579 1.00 0.00 C ATOM 333 CG ASP A 22 1.314 -1.373 -4.857 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.632 -1.747 -5.797 1.00 0.00 O ATOM 335 OD2 ASP A 22 2.007 -0.368 -4.873 1.00 0.00 O ATOM 0 H ASP A 22 -1.113 -1.594 -3.567 1.00 0.00 H new ATOM 0 HA ASP A 22 0.323 -3.831 -4.608 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.126 -1.576 -2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.267 -2.693 -3.434 1.00 0.00 H new ATOM 340 N LEU A 23 -0.261 -3.833 -1.368 1.00 0.00 N ATOM 341 CA LEU A 23 -0.221 -4.720 -0.170 1.00 0.00 C ATOM 342 C LEU A 23 -0.986 -6.004 -0.486 1.00 0.00 C ATOM 343 O LEU A 23 -0.610 -7.082 -0.071 1.00 0.00 O ATOM 344 CB LEU A 23 -0.875 -4.014 1.023 1.00 0.00 C ATOM 345 CG LEU A 23 0.176 -3.210 1.798 1.00 0.00 C ATOM 346 CD1 LEU A 23 -0.514 -2.073 2.555 1.00 0.00 C ATOM 347 CD2 LEU A 23 0.878 -4.128 2.800 1.00 0.00 C ATOM 0 H LEU A 23 -0.736 -2.941 -1.233 1.00 0.00 H new ATOM 0 HA LEU A 23 0.814 -4.953 0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.667 -3.351 0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.340 -4.749 1.680 1.00 0.00 H new ATOM 0 HG LEU A 23 0.907 -2.798 1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.230 -1.499 3.107 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.023 -1.420 1.846 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.242 -2.489 3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.626 -3.559 3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.145 -4.535 3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.364 -4.945 2.266 1.00 0.00 H new ATOM 359 N GLN A 24 -2.055 -5.897 -1.229 1.00 0.00 N ATOM 360 CA GLN A 24 -2.839 -7.112 -1.581 1.00 0.00 C ATOM 361 C GLN A 24 -1.931 -8.089 -2.326 1.00 0.00 C ATOM 362 O GLN A 24 -1.872 -9.261 -2.010 1.00 0.00 O ATOM 363 CB GLN A 24 -4.014 -6.711 -2.477 1.00 0.00 C ATOM 364 CG GLN A 24 -4.923 -7.920 -2.705 1.00 0.00 C ATOM 365 CD GLN A 24 -6.135 -7.492 -3.536 1.00 0.00 C ATOM 366 OE1 GLN A 24 -6.308 -6.323 -3.822 1.00 0.00 O ATOM 367 NE2 GLN A 24 -6.987 -8.394 -3.938 1.00 0.00 N ATOM 0 H GLN A 24 -2.417 -5.021 -1.606 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.221 -7.586 -0.677 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.578 -5.902 -2.013 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.645 -6.336 -3.432 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.375 -8.709 -3.220 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.249 -8.330 -1.749 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.842 -9.375 -3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.798 -8.119 -4.492 1.00 0.00 H new ATOM 376 N GLN A 25 -1.202 -7.614 -3.300 1.00 0.00 N ATOM 377 CA GLN A 25 -0.281 -8.520 -4.043 1.00 0.00 C ATOM 378 C GLN A 25 0.786 -9.039 -3.081 1.00 0.00 C ATOM 379 O GLN A 25 1.155 -10.194 -3.103 1.00 0.00 O ATOM 380 CB GLN A 25 0.395 -7.745 -5.176 1.00 0.00 C ATOM 381 CG GLN A 25 1.332 -8.681 -5.945 1.00 0.00 C ATOM 382 CD GLN A 25 2.056 -7.895 -7.040 1.00 0.00 C ATOM 383 OE1 GLN A 25 1.705 -6.769 -7.329 1.00 0.00 O ATOM 384 NE2 GLN A 25 3.065 -8.443 -7.660 1.00 0.00 N ATOM 0 H GLN A 25 -1.204 -6.643 -3.612 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.844 -9.355 -4.461 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.357 -7.333 -5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.956 -6.903 -4.771 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.057 -9.127 -5.264 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.763 -9.500 -6.386 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.360 -9.389 -7.417 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.559 -7.926 -8.387 1.00 0.00 H new ATOM 393 N TYR A 26 1.283 -8.179 -2.237 1.00 0.00 N ATOM 394 CA TYR A 26 2.331 -8.591 -1.262 1.00 0.00 C ATOM 395 C TYR A 26 1.752 -9.595 -0.261 1.00 0.00 C ATOM 396 O TYR A 26 2.297 -10.659 -0.044 1.00 0.00 O ATOM 397 CB TYR A 26 2.816 -7.337 -0.526 1.00 0.00 C ATOM 398 CG TYR A 26 3.397 -7.706 0.817 1.00 0.00 C ATOM 399 CD1 TYR A 26 4.075 -8.911 0.972 1.00 0.00 C ATOM 400 CD2 TYR A 26 3.259 -6.834 1.904 1.00 0.00 C ATOM 401 CE1 TYR A 26 4.622 -9.256 2.213 1.00 0.00 C ATOM 402 CE2 TYR A 26 3.804 -7.174 3.148 1.00 0.00 C ATOM 403 CZ TYR A 26 4.487 -8.386 3.303 1.00 0.00 C ATOM 404 OH TYR A 26 5.026 -8.724 4.528 1.00 0.00 O ATOM 0 H TYR A 26 1.005 -7.199 -2.180 1.00 0.00 H new ATOM 0 HA TYR A 26 3.162 -9.068 -1.782 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.568 -6.824 -1.126 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.986 -6.643 -0.392 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.179 -9.582 0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.732 -5.899 1.783 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.148 -10.192 2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.698 -6.502 3.987 1.00 0.00 H new ATOM 0 HH TYR A 26 4.843 -8.010 5.174 1.00 0.00 H new ATOM 414 N LEU A 27 0.651 -9.271 0.351 1.00 0.00 N ATOM 415 CA LEU A 27 0.047 -10.211 1.334 1.00 0.00 C ATOM 416 C LEU A 27 -0.612 -11.390 0.608 1.00 0.00 C ATOM 417 O LEU A 27 -0.554 -12.516 1.058 1.00 0.00 O ATOM 418 CB LEU A 27 -0.995 -9.466 2.165 1.00 0.00 C ATOM 419 CG LEU A 27 -0.290 -8.397 3.001 1.00 0.00 C ATOM 420 CD1 LEU A 27 -1.331 -7.488 3.657 1.00 0.00 C ATOM 421 CD2 LEU A 27 0.549 -9.077 4.087 1.00 0.00 C ATOM 0 H LEU A 27 0.143 -8.397 0.214 1.00 0.00 H new ATOM 0 HA LEU A 27 0.829 -10.599 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.738 -9.006 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.527 -10.162 2.814 1.00 0.00 H new ATOM 0 HG LEU A 27 0.356 -7.800 2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.826 -6.727 4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.931 -7.006 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.978 -8.082 4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.053 -8.318 4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.100 -9.673 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.292 -9.724 3.621 1.00 0.00 H new ATOM 433 N ASN A 28 -1.246 -11.143 -0.509 1.00 0.00 N ATOM 434 CA ASN A 28 -1.913 -12.256 -1.249 1.00 0.00 C ATOM 435 C ASN A 28 -0.880 -13.289 -1.713 1.00 0.00 C ATOM 436 O ASN A 28 -1.099 -14.481 -1.616 1.00 0.00 O ATOM 437 CB ASN A 28 -2.655 -11.696 -2.464 1.00 0.00 C ATOM 438 CG ASN A 28 -3.472 -12.810 -3.115 1.00 0.00 C ATOM 439 OD1 ASN A 28 -4.501 -13.205 -2.603 1.00 0.00 O ATOM 440 ND2 ASN A 28 -3.052 -13.343 -4.228 1.00 0.00 N ATOM 0 H ASN A 28 -1.331 -10.222 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.621 -12.743 -0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.310 -10.879 -2.160 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.944 -11.285 -3.181 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.587 -14.091 -4.669 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.188 -13.012 -4.658 1.00 0.00 H new ATOM 447 N VAL A 29 0.243 -12.852 -2.215 1.00 0.00 N ATOM 448 CA VAL A 29 1.275 -13.816 -2.676 1.00 0.00 C ATOM 449 C VAL A 29 1.995 -14.384 -1.458 1.00 0.00 C ATOM 450 O VAL A 29 2.438 -15.516 -1.451 1.00 0.00 O ATOM 451 CB VAL A 29 2.273 -13.097 -3.581 1.00 0.00 C ATOM 452 CG1 VAL A 29 1.539 -12.500 -4.783 1.00 0.00 C ATOM 453 CG2 VAL A 29 2.956 -11.979 -2.795 1.00 0.00 C ATOM 0 H VAL A 29 0.488 -11.868 -2.325 1.00 0.00 H new ATOM 0 HA VAL A 29 0.808 -14.626 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 29 3.022 -13.807 -3.932 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.253 -11.987 -5.427 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.051 -13.297 -5.344 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.789 -11.790 -4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.669 -11.464 -3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.206 -11.270 -2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.481 -12.404 -1.940 1.00 0.00 H new ATOM 463 N VAL A 30 2.106 -13.604 -0.419 1.00 0.00 N ATOM 464 CA VAL A 30 2.785 -14.093 0.809 1.00 0.00 C ATOM 465 C VAL A 30 4.204 -14.551 0.466 1.00 0.00 C ATOM 466 O VAL A 30 4.334 -15.588 -0.163 1.00 0.00 O ATOM 467 CB VAL A 30 1.993 -15.267 1.375 1.00 0.00 C ATOM 468 CG1 VAL A 30 2.690 -15.795 2.630 1.00 0.00 C ATOM 469 CG2 VAL A 30 0.578 -14.804 1.732 1.00 0.00 C ATOM 470 OXT VAL A 30 5.136 -13.859 0.840 1.00 0.00 O ATOM 0 H VAL A 30 1.755 -12.648 -0.369 1.00 0.00 H new ATOM 0 HA VAL A 30 2.838 -13.291 1.545 1.00 0.00 H new ATOM 0 HB VAL A 30 1.938 -16.061 0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.124 -16.634 3.035 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.697 -16.126 2.375 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.746 -15.002 3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.012 -15.643 2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.632 -14.010 2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.081 -14.429 0.837 1.00 0.00 H new TER 480 VAL A 30