USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 284 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 MET CE :methyl -159:sc= -0.184 (180deg=-1.44) USER MOD Single : A 1 MET N :NH3+ 138:sc= 0.0371 (180deg=-0.304) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.775 F(o=-1.5,f=-0.77) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0487 F(o=-1.6,f=-0.049) USER MOD Single : A 13 THR OG1 : rot 147:sc= 0.0811 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -171:sc= -4.36! (180deg=-5.3!) USER MOD Single : A 28 SER OG : rot 150:sc= 0.263 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -4.94! C(o=-4.9!,f=-9.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.663 4.470 0.623 1.00 0.00 N ATOM 2 CA MET A 1 -7.836 5.667 0.317 1.00 0.00 C ATOM 3 C MET A 1 -8.710 6.863 -0.048 1.00 0.00 C ATOM 4 O MET A 1 -9.935 6.804 0.062 1.00 0.00 O ATOM 5 CB MET A 1 -6.895 5.325 -0.840 1.00 0.00 C ATOM 6 CG MET A 1 -7.618 4.920 -2.114 1.00 0.00 C ATOM 7 SD MET A 1 -6.485 4.522 -3.459 1.00 0.00 S ATOM 8 CE MET A 1 -5.610 6.076 -3.636 1.00 0.00 C ATOM 0 H1 MET A 1 -8.229 3.629 0.192 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.719 4.341 1.653 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.620 4.602 0.238 1.00 0.00 H new ATOM 0 HA MET A 1 -7.260 5.941 1.201 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.263 6.188 -1.050 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.235 4.513 -0.533 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.250 4.056 -1.909 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.277 5.730 -2.427 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.160 6.129 -4.627 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.309 6.903 -3.510 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.829 6.142 -2.879 1.00 0.00 H new ATOM 20 N GLY A 2 -8.073 7.945 -0.482 1.00 0.00 N ATOM 21 CA GLY A 2 -8.809 9.140 -0.855 1.00 0.00 C ATOM 22 C GLY A 2 -8.567 9.545 -2.295 1.00 0.00 C ATOM 23 O GLY A 2 -8.304 8.700 -3.150 1.00 0.00 O ATOM 0 H GLY A 2 -7.060 8.017 -0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.875 8.968 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.521 9.960 -0.197 1.00 0.00 H new ATOM 27 N ILE A 3 -8.660 10.844 -2.566 1.00 0.00 N ATOM 28 CA ILE A 3 -8.451 11.362 -3.911 1.00 0.00 C ATOM 29 C ILE A 3 -9.433 10.731 -4.899 1.00 0.00 C ATOM 30 O ILE A 3 -10.591 11.140 -4.977 1.00 0.00 O ATOM 31 CB ILE A 3 -6.990 11.151 -4.383 1.00 0.00 C ATOM 32 CG1 ILE A 3 -6.015 11.911 -3.477 1.00 0.00 C ATOM 33 CG2 ILE A 3 -6.822 11.597 -5.831 1.00 0.00 C ATOM 34 CD1 ILE A 3 -6.039 11.461 -2.033 1.00 0.00 C ATOM 0 H ILE A 3 -8.879 11.556 -1.870 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.637 12.435 -3.879 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.764 10.087 -4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -5.004 11.792 -3.867 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -6.250 12.975 -3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.789 11.440 -6.142 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.486 11.015 -6.470 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.070 12.655 -5.917 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.322 12.047 -1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.038 11.606 -1.623 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.774 10.405 -1.976 1.00 0.00 H new ATOM 46 N ASN A 4 -8.972 9.738 -5.643 1.00 0.00 N ATOM 47 CA ASN A 4 -9.814 9.056 -6.618 1.00 0.00 C ATOM 48 C ASN A 4 -9.048 7.924 -7.297 1.00 0.00 C ATOM 49 O ASN A 4 -9.194 7.694 -8.498 1.00 0.00 O ATOM 50 CB ASN A 4 -10.326 10.050 -7.665 1.00 0.00 C ATOM 51 CG ASN A 4 -11.247 9.403 -8.683 1.00 0.00 C ATOM 52 OD1 ASN A 4 -10.861 9.463 -9.951 1.00 0.00 O flip ATOM 53 ND2 ASN A 4 -12.293 8.857 -8.331 1.00 0.00 N flip ATOM 0 H ASN A 4 -8.017 9.384 -5.591 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.667 8.627 -6.092 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -10.857 10.859 -7.163 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -9.477 10.497 -8.182 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -12.550 8.835 -7.344 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -12.903 8.427 -9.026 1.00 0.00 H new ATOM 60 N THR A 5 -8.235 7.213 -6.516 1.00 0.00 N ATOM 61 CA THR A 5 -7.449 6.094 -7.024 1.00 0.00 C ATOM 62 C THR A 5 -6.403 6.535 -8.054 1.00 0.00 C ATOM 63 O THR A 5 -5.594 5.725 -8.508 1.00 0.00 O ATOM 64 CB THR A 5 -8.390 5.080 -7.647 1.00 0.00 C ATOM 65 OG1 THR A 5 -9.276 4.553 -6.676 1.00 0.00 O ATOM 66 CG2 THR A 5 -7.689 3.917 -8.319 1.00 0.00 C ATOM 0 H THR A 5 -8.105 7.396 -5.521 1.00 0.00 H new ATOM 0 HA THR A 5 -6.906 5.654 -6.188 1.00 0.00 H new ATOM 0 HB THR A 5 -8.928 5.635 -8.415 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.875 3.903 -7.099 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.431 3.238 -8.739 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.047 4.291 -9.117 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.084 3.384 -7.586 1.00 0.00 H new ATOM 74 N ARG A 6 -6.423 7.808 -8.423 1.00 0.00 N ATOM 75 CA ARG A 6 -5.480 8.336 -9.397 1.00 0.00 C ATOM 76 C ARG A 6 -4.257 8.972 -8.723 1.00 0.00 C ATOM 77 O ARG A 6 -3.347 8.256 -8.305 1.00 0.00 O ATOM 78 CB ARG A 6 -6.203 9.297 -10.356 1.00 0.00 C ATOM 79 CG ARG A 6 -7.145 10.284 -9.674 1.00 0.00 C ATOM 80 CD ARG A 6 -7.903 11.122 -10.694 1.00 0.00 C ATOM 81 NE ARG A 6 -7.014 11.952 -11.502 1.00 0.00 N ATOM 82 CZ ARG A 6 -6.283 12.950 -11.015 1.00 0.00 C ATOM 83 NH1 ARG A 6 -6.381 13.292 -9.736 1.00 0.00 N ATOM 84 NH2 ARG A 6 -5.467 13.624 -11.813 1.00 0.00 N ATOM 0 H ARG A 6 -7.084 8.495 -8.061 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.088 7.510 -9.990 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.457 9.857 -10.919 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.772 8.710 -11.077 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.853 9.741 -9.048 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.574 10.938 -9.015 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.475 10.464 -11.348 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.620 11.759 -10.176 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.950 11.754 -12.501 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.020 12.788 -9.121 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.817 14.059 -9.368 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.400 13.377 -12.800 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.906 14.390 -11.440 1.00 0.00 H new ATOM 98 N GLU A 7 -4.218 10.296 -8.617 1.00 0.00 N ATOM 99 CA GLU A 7 -3.080 10.967 -7.992 1.00 0.00 C ATOM 100 C GLU A 7 -2.887 10.510 -6.549 1.00 0.00 C ATOM 101 O GLU A 7 -3.848 10.190 -5.852 1.00 0.00 O ATOM 102 CB GLU A 7 -3.250 12.487 -8.038 1.00 0.00 C ATOM 103 CG GLU A 7 -3.277 13.053 -9.449 1.00 0.00 C ATOM 104 CD GLU A 7 -3.431 14.561 -9.468 1.00 0.00 C ATOM 105 OE1 GLU A 7 -4.450 15.061 -8.948 1.00 0.00 O ATOM 106 OE2 GLU A 7 -2.531 15.243 -10.001 1.00 0.00 O ATOM 0 H GLU A 7 -4.951 10.921 -8.951 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.191 10.694 -8.560 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.176 12.756 -7.529 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.435 12.953 -7.484 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.357 12.779 -9.964 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.099 12.600 -10.003 1.00 0.00 H new ATOM 113 N LEU A 8 -1.627 10.482 -6.115 1.00 0.00 N ATOM 114 CA LEU A 8 -1.274 10.067 -4.757 1.00 0.00 C ATOM 115 C LEU A 8 -1.513 8.571 -4.537 1.00 0.00 C ATOM 116 O LEU A 8 -1.312 8.064 -3.432 1.00 0.00 O ATOM 117 CB LEU A 8 -2.055 10.877 -3.715 1.00 0.00 C ATOM 118 CG LEU A 8 -1.782 12.385 -3.710 1.00 0.00 C ATOM 119 CD1 LEU A 8 -2.175 13.015 -5.038 1.00 0.00 C ATOM 120 CD2 LEU A 8 -2.524 13.054 -2.563 1.00 0.00 C ATOM 0 H LEU A 8 -0.827 10.744 -6.690 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.209 10.261 -4.634 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.120 10.719 -3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.825 10.481 -2.726 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.712 12.536 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.971 14.085 -5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.598 12.558 -5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.238 12.853 -5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.320 14.125 -2.573 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.595 12.888 -2.676 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.189 12.630 -1.616 1.00 0.00 H new ATOM 132 N PHE A 9 -1.930 7.863 -5.584 1.00 0.00 N ATOM 133 CA PHE A 9 -2.181 6.432 -5.476 1.00 0.00 C ATOM 134 C PHE A 9 -0.885 5.670 -5.266 1.00 0.00 C ATOM 135 O PHE A 9 -0.866 4.615 -4.633 1.00 0.00 O ATOM 136 CB PHE A 9 -2.914 5.924 -6.726 1.00 0.00 C ATOM 137 CG PHE A 9 -3.197 4.444 -6.722 1.00 0.00 C ATOM 138 CD1 PHE A 9 -2.164 3.519 -6.784 1.00 0.00 C ATOM 139 CD2 PHE A 9 -4.500 3.979 -6.648 1.00 0.00 C ATOM 140 CE1 PHE A 9 -2.429 2.162 -6.777 1.00 0.00 C ATOM 141 CE2 PHE A 9 -4.769 2.623 -6.641 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.733 1.714 -6.705 1.00 0.00 C ATOM 0 H PHE A 9 -2.100 8.255 -6.510 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.816 6.259 -4.608 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.857 6.462 -6.823 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.317 6.165 -7.606 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.142 3.863 -6.838 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.316 4.685 -6.595 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.616 1.453 -6.828 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.790 2.275 -6.585 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.942 0.654 -6.699 1.00 0.00 H new ATOM 152 N LEU A 10 0.194 6.218 -5.796 1.00 0.00 N ATOM 153 CA LEU A 10 1.512 5.604 -5.677 1.00 0.00 C ATOM 154 C LEU A 10 1.985 5.600 -4.227 1.00 0.00 C ATOM 155 O LEU A 10 2.060 4.551 -3.587 1.00 0.00 O ATOM 156 CB LEU A 10 2.523 6.344 -6.553 1.00 0.00 C ATOM 157 CG LEU A 10 2.191 6.369 -8.046 1.00 0.00 C ATOM 158 CD1 LEU A 10 3.262 7.126 -8.818 1.00 0.00 C ATOM 159 CD2 LEU A 10 2.045 4.953 -8.582 1.00 0.00 C ATOM 0 H LEU A 10 0.186 7.094 -6.318 1.00 0.00 H new ATOM 0 HA LEU A 10 1.434 4.571 -6.016 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.605 7.371 -6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.501 5.882 -6.422 1.00 0.00 H new ATOM 0 HG LEU A 10 1.241 6.887 -8.180 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.009 7.134 -9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.319 8.151 -8.451 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.226 6.636 -8.678 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.809 4.989 -9.645 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.979 4.411 -8.436 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.242 4.443 -8.049 1.00 0.00 H new ATOM 171 N ASN A 11 2.305 6.783 -3.711 1.00 0.00 N ATOM 172 CA ASN A 11 2.773 6.916 -2.335 1.00 0.00 C ATOM 173 C ASN A 11 1.837 6.197 -1.366 1.00 0.00 C ATOM 174 O ASN A 11 2.270 5.679 -0.339 1.00 0.00 O ATOM 175 CB ASN A 11 2.883 8.395 -1.951 1.00 0.00 C ATOM 176 CG ASN A 11 3.882 9.175 -2.799 1.00 0.00 C ATOM 177 OD1 ASN A 11 4.578 8.500 -3.713 1.00 0.00 O flip ATOM 178 ND2 ASN A 11 4.037 10.384 -2.621 1.00 0.00 N flip ATOM 0 H ASN A 11 2.249 7.663 -4.224 1.00 0.00 H new ATOM 0 HA ASN A 11 3.758 6.455 -2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.901 8.859 -2.043 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.174 8.469 -0.903 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.487 10.870 -1.912 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.715 10.899 -3.182 1.00 0.00 H new ATOM 185 N PHE A 12 0.552 6.173 -1.699 1.00 0.00 N ATOM 186 CA PHE A 12 -0.439 5.523 -0.851 1.00 0.00 C ATOM 187 C PHE A 12 -0.434 4.005 -1.033 1.00 0.00 C ATOM 188 O PHE A 12 -0.227 3.260 -0.076 1.00 0.00 O ATOM 189 CB PHE A 12 -1.835 6.079 -1.147 1.00 0.00 C ATOM 190 CG PHE A 12 -1.993 7.549 -0.851 1.00 0.00 C ATOM 191 CD1 PHE A 12 -0.942 8.298 -0.339 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.205 8.181 -1.084 1.00 0.00 C ATOM 193 CE1 PHE A 12 -1.097 9.644 -0.069 1.00 0.00 C ATOM 194 CE2 PHE A 12 -3.364 9.527 -0.815 1.00 0.00 C ATOM 195 CZ PHE A 12 -2.310 10.259 -0.307 1.00 0.00 C ATOM 0 H PHE A 12 0.173 6.595 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.175 5.736 0.185 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.067 5.905 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.567 5.522 -0.562 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.009 7.822 -0.149 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.035 7.614 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.270 10.214 0.328 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.313 10.006 -1.002 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.434 11.311 -0.096 1.00 0.00 H new ATOM 205 N THR A 13 -0.683 3.550 -2.256 1.00 0.00 N ATOM 206 CA THR A 13 -0.732 2.117 -2.543 1.00 0.00 C ATOM 207 C THR A 13 0.445 1.363 -1.925 1.00 0.00 C ATOM 208 O THR A 13 0.346 0.167 -1.676 1.00 0.00 O ATOM 209 CB THR A 13 -0.757 1.865 -4.053 1.00 0.00 C ATOM 210 OG1 THR A 13 -0.948 0.487 -4.321 1.00 0.00 O ATOM 211 CG2 THR A 13 0.518 2.278 -4.756 1.00 0.00 C ATOM 0 H THR A 13 -0.854 4.149 -3.064 1.00 0.00 H new ATOM 0 HA THR A 13 -1.651 1.741 -2.093 1.00 0.00 H new ATOM 0 HB THR A 13 -1.579 2.473 -4.431 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.462 0.383 -5.149 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.429 2.071 -5.822 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.687 3.344 -4.607 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.358 1.717 -4.346 1.00 0.00 H new ATOM 219 N ILE A 14 1.557 2.057 -1.686 1.00 0.00 N ATOM 220 CA ILE A 14 2.739 1.420 -1.110 1.00 0.00 C ATOM 221 C ILE A 14 2.695 1.487 0.399 1.00 0.00 C ATOM 222 O ILE A 14 2.779 0.476 1.096 1.00 0.00 O ATOM 223 CB ILE A 14 4.042 2.073 -1.635 1.00 0.00 C ATOM 224 CG1 ILE A 14 5.279 1.272 -1.209 1.00 0.00 C ATOM 225 CG2 ILE A 14 4.174 3.519 -1.188 1.00 0.00 C ATOM 226 CD1 ILE A 14 5.497 1.212 0.289 1.00 0.00 C ATOM 0 H ILE A 14 1.664 3.053 -1.881 1.00 0.00 H new ATOM 0 HA ILE A 14 2.736 0.374 -1.418 1.00 0.00 H new ATOM 0 HB ILE A 14 3.980 2.063 -2.723 1.00 0.00 H new ATOM 0 HG12 ILE A 14 5.189 0.256 -1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 14 6.161 1.712 -1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.102 3.937 -1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.329 4.095 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.186 3.564 -0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.392 0.627 0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.621 2.222 0.679 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.635 0.743 0.764 1.00 0.00 H new ATOM 238 N VAL A 15 2.551 2.692 0.881 1.00 0.00 N ATOM 239 CA VAL A 15 2.474 2.951 2.315 1.00 0.00 C ATOM 240 C VAL A 15 1.291 2.217 2.931 1.00 0.00 C ATOM 241 O VAL A 15 1.279 1.916 4.127 1.00 0.00 O ATOM 242 CB VAL A 15 2.314 4.451 2.600 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.189 4.711 4.096 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.475 5.241 2.017 1.00 0.00 C ATOM 0 H VAL A 15 2.483 3.529 0.301 1.00 0.00 H new ATOM 0 HA VAL A 15 3.405 2.594 2.756 1.00 0.00 H new ATOM 0 HB VAL A 15 1.396 4.786 2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.077 5.781 4.271 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.316 4.186 4.485 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.084 4.352 4.604 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.338 6.301 2.232 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.409 4.898 2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.511 5.092 0.938 1.00 0.00 H new ATOM 254 N LEU A 16 0.304 1.925 2.107 1.00 0.00 N ATOM 255 CA LEU A 16 -0.872 1.212 2.568 1.00 0.00 C ATOM 256 C LEU A 16 -0.640 -0.288 2.528 1.00 0.00 C ATOM 257 O LEU A 16 -0.854 -0.976 3.525 1.00 0.00 O ATOM 258 CB LEU A 16 -2.124 1.598 1.772 1.00 0.00 C ATOM 259 CG LEU A 16 -2.750 2.952 2.137 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.201 2.950 3.589 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.786 4.102 1.891 1.00 0.00 C ATOM 0 H LEU A 16 0.292 2.170 1.117 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.048 1.505 3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.870 1.609 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.876 0.821 1.911 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.616 3.099 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.643 3.916 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.941 2.164 3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.343 2.769 4.236 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.266 5.043 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.891 3.963 2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.509 4.125 0.837 1.00 0.00 H new ATOM 273 N ILE A 17 -0.177 -0.803 1.393 1.00 0.00 N ATOM 274 CA ILE A 17 0.094 -2.207 1.281 1.00 0.00 C ATOM 275 C ILE A 17 1.213 -2.607 2.228 1.00 0.00 C ATOM 276 O ILE A 17 1.361 -3.779 2.568 1.00 0.00 O ATOM 277 CB ILE A 17 0.489 -2.551 -0.152 1.00 0.00 C ATOM 278 CG1 ILE A 17 1.761 -1.793 -0.534 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.655 -2.239 -1.107 1.00 0.00 C ATOM 280 CD1 ILE A 17 2.155 -1.955 -1.980 1.00 0.00 C ATOM 0 H ILE A 17 0.013 -0.262 0.550 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.809 -2.756 1.547 1.00 0.00 H new ATOM 0 HB ILE A 17 0.695 -3.619 -0.224 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.619 -0.733 -0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.581 -2.137 0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.358 -2.490 -2.125 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.531 -2.826 -0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.897 -1.178 -1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.066 -1.389 -2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.331 -3.009 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.354 -1.584 -2.619 1.00 0.00 H new ATOM 292 N THR A 18 1.998 -1.622 2.654 1.00 0.00 N ATOM 293 CA THR A 18 3.105 -1.890 3.569 1.00 0.00 C ATOM 294 C THR A 18 2.581 -2.004 4.998 1.00 0.00 C ATOM 295 O THR A 18 2.903 -2.954 5.714 1.00 0.00 O ATOM 296 CB THR A 18 4.182 -0.796 3.487 1.00 0.00 C ATOM 297 OG1 THR A 18 5.343 -1.189 4.196 1.00 0.00 O ATOM 298 CG2 THR A 18 3.746 0.520 4.073 1.00 0.00 C ATOM 0 H THR A 18 1.892 -0.644 2.386 1.00 0.00 H new ATOM 0 HA THR A 18 3.565 -2.833 3.274 1.00 0.00 H new ATOM 0 HB THR A 18 4.374 -0.666 2.422 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.020 -0.483 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.555 1.245 3.981 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.869 0.884 3.537 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.498 0.385 5.126 1.00 0.00 H new ATOM 306 N VAL A 19 1.758 -1.038 5.403 1.00 0.00 N ATOM 307 CA VAL A 19 1.184 -1.046 6.741 1.00 0.00 C ATOM 308 C VAL A 19 0.152 -2.163 6.862 1.00 0.00 C ATOM 309 O VAL A 19 0.223 -3.001 7.768 1.00 0.00 O ATOM 310 CB VAL A 19 0.517 0.304 7.076 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.022 0.302 8.498 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.497 1.449 6.875 1.00 0.00 C ATOM 0 H VAL A 19 1.477 -0.246 4.825 1.00 0.00 H new ATOM 0 HA VAL A 19 1.996 -1.215 7.448 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.322 0.447 6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.488 1.264 8.712 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.762 -0.491 8.606 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.797 0.132 9.197 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.008 2.393 7.116 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.359 1.309 7.528 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.828 1.467 5.837 1.00 0.00 H new ATOM 322 N ILE A 20 -0.797 -2.180 5.931 1.00 0.00 N ATOM 323 CA ILE A 20 -1.835 -3.200 5.918 1.00 0.00 C ATOM 324 C ILE A 20 -1.219 -4.594 5.940 1.00 0.00 C ATOM 325 O ILE A 20 -1.610 -5.447 6.735 1.00 0.00 O ATOM 326 CB ILE A 20 -2.745 -3.058 4.691 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.441 -1.694 4.700 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.771 -4.183 4.643 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.344 -1.467 3.509 1.00 0.00 C ATOM 0 H ILE A 20 -0.867 -1.498 5.176 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.440 -3.060 6.814 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.127 -3.127 3.796 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.028 -1.601 5.614 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.685 -0.910 4.726 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.404 -4.061 3.764 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.257 -5.142 4.589 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.387 -4.152 5.542 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.803 -0.481 3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.758 -1.527 2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.123 -2.229 3.493 1.00 0.00 H new ATOM 341 N LEU A 21 -0.244 -4.815 5.068 1.00 0.00 N ATOM 342 CA LEU A 21 0.428 -6.102 4.995 1.00 0.00 C ATOM 343 C LEU A 21 1.180 -6.399 6.289 1.00 0.00 C ATOM 344 O LEU A 21 1.398 -7.552 6.629 1.00 0.00 O ATOM 345 CB LEU A 21 1.399 -6.132 3.815 1.00 0.00 C ATOM 346 CG LEU A 21 2.175 -7.438 3.644 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.220 -8.604 3.440 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.145 -7.332 2.478 1.00 0.00 C ATOM 0 H LEU A 21 0.097 -4.120 4.404 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.333 -6.869 4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.840 -5.938 2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.113 -5.316 3.932 1.00 0.00 H new ATOM 0 HG LEU A 21 2.748 -7.619 4.553 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.791 -9.525 3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.565 -8.693 4.306 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.619 -8.430 2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.689 -8.270 2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.591 -7.127 1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.851 -6.523 2.664 1.00 0.00 H new ATOM 360 N MET A 22 1.589 -5.356 7.000 1.00 0.00 N ATOM 361 CA MET A 22 2.335 -5.531 8.244 1.00 0.00 C ATOM 362 C MET A 22 1.468 -6.159 9.335 1.00 0.00 C ATOM 363 O MET A 22 1.944 -7.003 10.094 1.00 0.00 O ATOM 364 CB MET A 22 2.911 -4.180 8.699 1.00 0.00 C ATOM 365 CG MET A 22 3.842 -4.249 9.909 1.00 0.00 C ATOM 366 SD MET A 22 3.009 -4.695 11.446 1.00 0.00 S ATOM 367 CE MET A 22 1.850 -3.341 11.603 1.00 0.00 C ATOM 0 H MET A 22 1.419 -4.384 6.740 1.00 0.00 H new ATOM 0 HA MET A 22 3.159 -6.220 8.059 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.455 -3.735 7.866 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.084 -3.510 8.934 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.629 -4.976 9.709 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.327 -3.282 10.038 1.00 0.00 H new ATOM 0 HE1 MET A 22 1.371 -3.383 12.581 1.00 0.00 H new ATOM 0 HE2 MET A 22 2.380 -2.394 11.499 1.00 0.00 H new ATOM 0 HE3 MET A 22 1.091 -3.419 10.824 1.00 0.00 H new ATOM 377 N TRP A 23 0.199 -5.765 9.416 1.00 0.00 N ATOM 378 CA TRP A 23 -0.689 -6.324 10.432 1.00 0.00 C ATOM 379 C TRP A 23 -1.107 -7.732 10.068 1.00 0.00 C ATOM 380 O TRP A 23 -1.327 -8.578 10.933 1.00 0.00 O ATOM 381 CB TRP A 23 -1.956 -5.488 10.603 1.00 0.00 C ATOM 382 CG TRP A 23 -1.726 -4.061 10.975 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.068 -3.581 12.070 1.00 0.00 C ATOM 384 CD2 TRP A 23 -2.195 -2.926 10.254 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.091 -2.206 12.063 1.00 0.00 N ATOM 386 CE2 TRP A 23 -1.780 -1.781 10.956 1.00 0.00 C ATOM 387 CE3 TRP A 23 -2.923 -2.774 9.074 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.076 -0.494 10.515 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -3.216 -1.497 8.636 1.00 0.00 C ATOM 390 CH2 TRP A 23 -2.793 -0.370 9.355 1.00 0.00 C ATOM 0 H TRP A 23 -0.232 -5.073 8.802 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.126 -6.323 11.365 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.521 -5.518 9.672 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.578 -5.951 11.369 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.599 -4.190 12.829 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.665 -1.601 12.766 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.251 -3.637 8.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.752 0.375 11.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.780 -1.365 7.725 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.038 0.615 8.987 1.00 0.00 H new ATOM 401 N LEU A 24 -1.256 -7.955 8.779 1.00 0.00 N ATOM 402 CA LEU A 24 -1.698 -9.244 8.274 1.00 0.00 C ATOM 403 C LEU A 24 -0.545 -10.180 7.910 1.00 0.00 C ATOM 404 O LEU A 24 -0.714 -11.399 7.918 1.00 0.00 O ATOM 405 CB LEU A 24 -2.636 -9.042 7.083 1.00 0.00 C ATOM 406 CG LEU A 24 -4.014 -8.468 7.431 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.882 -7.118 8.119 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.869 -8.348 6.179 1.00 0.00 C ATOM 0 H LEU A 24 -1.077 -7.258 8.056 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.236 -9.736 9.084 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.152 -8.376 6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.775 -10.000 6.583 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.504 -9.153 8.123 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.873 -6.732 8.356 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.308 -7.233 9.039 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.370 -6.421 7.456 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.844 -7.939 6.442 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.378 -7.686 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.998 -9.333 5.731 1.00 0.00 H new ATOM 420 N LEU A 25 0.625 -9.629 7.614 1.00 0.00 N ATOM 421 CA LEU A 25 1.776 -10.462 7.281 1.00 0.00 C ATOM 422 C LEU A 25 2.402 -10.971 8.561 1.00 0.00 C ATOM 423 O LEU A 25 2.757 -12.143 8.684 1.00 0.00 O ATOM 424 CB LEU A 25 2.800 -9.681 6.441 1.00 0.00 C ATOM 425 CG LEU A 25 4.022 -10.473 5.957 1.00 0.00 C ATOM 426 CD1 LEU A 25 4.881 -9.607 5.047 1.00 0.00 C ATOM 427 CD2 LEU A 25 4.851 -10.976 7.130 1.00 0.00 C ATOM 0 H LEU A 25 0.802 -8.625 7.597 1.00 0.00 H new ATOM 0 HA LEU A 25 1.444 -11.308 6.679 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.289 -9.273 5.569 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.152 -8.834 7.030 1.00 0.00 H new ATOM 0 HG LEU A 25 3.664 -11.337 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.745 -10.179 4.710 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.294 -9.293 4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.220 -8.728 5.595 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.710 -11.533 6.756 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.198 -10.128 7.721 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.240 -11.627 7.755 1.00 0.00 H new ATOM 439 N VAL A 26 2.514 -10.071 9.516 1.00 0.00 N ATOM 440 CA VAL A 26 3.077 -10.394 10.816 1.00 0.00 C ATOM 441 C VAL A 26 2.139 -11.292 11.609 1.00 0.00 C ATOM 442 O VAL A 26 2.574 -12.105 12.425 1.00 0.00 O ATOM 443 CB VAL A 26 3.367 -9.123 11.633 1.00 0.00 C ATOM 444 CG1 VAL A 26 3.974 -9.473 12.984 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.282 -8.186 10.858 1.00 0.00 C ATOM 0 H VAL A 26 2.220 -9.099 9.417 1.00 0.00 H new ATOM 0 HA VAL A 26 4.014 -10.921 10.635 1.00 0.00 H new ATOM 0 HB VAL A 26 2.422 -8.610 11.811 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.170 -8.558 13.543 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.279 -10.098 13.544 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.908 -10.014 12.834 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.476 -7.293 11.452 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.224 -8.691 10.645 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.803 -7.902 9.921 1.00 0.00 H new ATOM 455 N ARG A 27 0.850 -11.129 11.365 1.00 0.00 N ATOM 456 CA ARG A 27 -0.166 -11.911 12.053 1.00 0.00 C ATOM 457 C ARG A 27 -0.641 -13.085 11.202 1.00 0.00 C ATOM 458 O ARG A 27 -1.212 -14.046 11.721 1.00 0.00 O ATOM 459 CB ARG A 27 -1.356 -11.027 12.428 1.00 0.00 C ATOM 460 CG ARG A 27 -0.988 -9.856 13.325 1.00 0.00 C ATOM 461 CD ARG A 27 -0.374 -10.330 14.635 1.00 0.00 C ATOM 462 NE ARG A 27 -1.291 -11.173 15.401 1.00 0.00 N ATOM 463 CZ ARG A 27 -2.455 -10.753 15.890 1.00 0.00 C ATOM 464 NH1 ARG A 27 -2.820 -9.482 15.763 1.00 0.00 N ATOM 465 NH2 ARG A 27 -3.248 -11.601 16.530 1.00 0.00 N ATOM 0 H ARG A 27 0.480 -10.458 10.692 1.00 0.00 H new ATOM 0 HA ARG A 27 0.286 -12.311 12.961 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.815 -10.645 11.516 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.106 -11.637 12.931 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.284 -9.206 12.806 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.878 -9.261 13.533 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.540 -10.886 14.426 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.090 -9.466 15.235 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.022 -12.142 15.571 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.206 -8.820 15.288 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.714 -9.168 16.141 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.966 -12.574 16.647 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.141 -11.280 16.905 1.00 0.00 H new ATOM 479 N SER A 28 -0.413 -13.004 9.894 1.00 0.00 N ATOM 480 CA SER A 28 -0.827 -14.061 8.977 1.00 0.00 C ATOM 481 C SER A 28 -2.347 -14.189 8.954 1.00 0.00 C ATOM 482 O SER A 28 -2.899 -15.252 9.241 1.00 0.00 O ATOM 483 CB SER A 28 -0.190 -15.396 9.375 1.00 0.00 C ATOM 484 OG SER A 28 -0.583 -16.432 8.492 1.00 0.00 O ATOM 0 H SER A 28 0.056 -12.217 9.446 1.00 0.00 H new ATOM 0 HA SER A 28 -0.487 -13.796 7.976 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.896 -15.301 9.368 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.481 -15.652 10.394 1.00 0.00 H new ATOM 0 HG SER A 28 0.135 -17.095 8.426 1.00 0.00 H new ATOM 490 N TYR A 29 -3.018 -13.094 8.614 1.00 0.00 N ATOM 491 CA TYR A 29 -4.477 -13.070 8.553 1.00 0.00 C ATOM 492 C TYR A 29 -4.996 -13.742 7.283 1.00 0.00 C ATOM 493 O TYR A 29 -6.204 -13.890 7.101 1.00 0.00 O ATOM 494 CB TYR A 29 -4.980 -11.627 8.609 1.00 0.00 C ATOM 495 CG TYR A 29 -6.488 -11.505 8.586 1.00 0.00 C ATOM 496 CD1 TYR A 29 -7.265 -12.090 9.578 1.00 0.00 C ATOM 497 CD2 TYR A 29 -7.133 -10.805 7.575 1.00 0.00 C ATOM 498 CE1 TYR A 29 -8.643 -11.982 9.561 1.00 0.00 C ATOM 499 CE2 TYR A 29 -8.510 -10.691 7.552 1.00 0.00 C ATOM 500 CZ TYR A 29 -9.260 -11.281 8.546 1.00 0.00 C ATOM 501 OH TYR A 29 -10.631 -11.170 8.527 1.00 0.00 O ATOM 0 H TYR A 29 -2.574 -12.207 8.375 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.854 -13.626 9.412 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.600 -11.155 9.515 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.567 -11.075 7.765 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.785 -12.638 10.375 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.549 -10.342 6.794 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -9.233 -12.444 10.338 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.996 -10.142 6.759 1.00 0.00 H new ATOM 0 HH TYR A 29 -10.906 -10.644 7.747 1.00 0.00 H new ATOM 511 N GLN A 30 -4.082 -14.138 6.404 1.00 0.00 N ATOM 512 CA GLN A 30 -4.457 -14.779 5.149 1.00 0.00 C ATOM 513 C GLN A 30 -3.233 -15.181 4.331 1.00 0.00 C ATOM 514 O GLN A 30 -3.142 -14.879 3.141 1.00 0.00 O ATOM 515 CB GLN A 30 -5.377 -13.858 4.344 1.00 0.00 C ATOM 516 CG GLN A 30 -4.898 -12.415 4.250 1.00 0.00 C ATOM 517 CD GLN A 30 -3.511 -12.271 3.656 1.00 0.00 C ATOM 518 OE1 GLN A 30 -2.522 -12.730 4.224 1.00 0.00 O ATOM 519 NE2 GLN A 30 -3.437 -11.631 2.500 1.00 0.00 N ATOM 0 H GLN A 30 -3.077 -14.027 6.537 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.997 -15.696 5.386 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.481 -14.260 3.336 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.369 -13.870 4.796 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.604 -11.846 3.645 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.904 -11.974 5.247 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.284 -11.266 2.064 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.533 -11.503 2.045 1.00 0.00 H new ATOM 528 N TYR A 31 -2.299 -15.870 4.977 1.00 0.00 N ATOM 529 CA TYR A 31 -1.080 -16.322 4.313 1.00 0.00 C ATOM 530 C TYR A 31 -1.396 -17.264 3.152 1.00 0.00 C ATOM 531 O TYR A 31 -1.987 -16.797 2.156 1.00 0.00 O ATOM 532 CB TYR A 31 -0.152 -17.013 5.320 1.00 0.00 C ATOM 533 CG TYR A 31 -0.757 -18.220 6.020 1.00 0.00 C ATOM 534 CD1 TYR A 31 -2.061 -18.637 5.763 1.00 0.00 C ATOM 535 CD2 TYR A 31 -0.012 -18.942 6.945 1.00 0.00 C ATOM 536 CE1 TYR A 31 -2.600 -19.735 6.407 1.00 0.00 C ATOM 537 CE2 TYR A 31 -0.545 -20.041 7.591 1.00 0.00 C ATOM 538 CZ TYR A 31 -1.838 -20.433 7.319 1.00 0.00 C ATOM 539 OH TYR A 31 -2.371 -21.526 7.963 1.00 0.00 O ATOM 540 OXT TYR A 31 -1.049 -18.461 3.246 1.00 0.00 O ATOM 0 H TYR A 31 -2.362 -16.129 5.962 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.575 -15.446 3.906 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.754 -17.327 4.802 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.148 -16.286 6.074 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.661 -18.093 5.048 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.001 -18.639 7.163 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.613 -20.044 6.197 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.049 -20.591 8.306 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.703 -21.905 8.572 1.00 0.00 H new TER 550 TYR A 31