USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 232 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 6 GLN : amide:sc= -0.0229 X(o=-0.023,f=-0.28) USER MOD Single : A 12 ASN : amide:sc= -0.0762 X(o=-0.076,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0332 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.5 X(o=-0.5,f=-0.038) USER MOD Single : A 32 ASN : amide:sc= -0.385 K(o=-0.39,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.178 3.801 3.315 1.00 0.00 N ATOM 64 CA VAL A 5 4.657 2.429 3.442 1.00 0.00 C ATOM 65 C VAL A 5 5.890 2.358 4.335 1.00 0.00 C ATOM 66 O VAL A 5 6.282 1.281 4.782 1.00 0.00 O ATOM 67 CB VAL A 5 4.997 1.824 2.067 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.310 0.341 2.198 1.00 0.00 C ATOM 69 CG2 VAL A 5 3.855 2.051 1.088 1.00 0.00 C ATOM 0 HA VAL A 5 3.850 1.853 3.895 1.00 0.00 H new ATOM 0 HB VAL A 5 5.884 2.325 1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.548 -0.069 1.216 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.163 0.207 2.864 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.444 -0.179 2.608 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.112 1.617 0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.950 1.578 1.469 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.683 3.121 0.971 1.00 0.00 H new ATOM 79 N GLN A 6 6.496 3.513 4.590 1.00 0.00 N ATOM 80 CA GLN A 6 7.686 3.582 5.430 1.00 0.00 C ATOM 81 C GLN A 6 7.370 3.145 6.857 1.00 0.00 C ATOM 82 O GLN A 6 8.120 2.379 7.464 1.00 0.00 O ATOM 83 CB GLN A 6 8.254 5.002 5.432 1.00 0.00 C ATOM 84 CG GLN A 6 8.285 5.647 4.056 1.00 0.00 C ATOM 85 CD GLN A 6 8.939 4.763 3.012 1.00 0.00 C ATOM 86 OE1 GLN A 6 8.260 4.065 2.260 1.00 0.00 O ATOM 87 NE2 GLN A 6 10.266 4.790 2.961 1.00 0.00 N ATOM 0 H GLN A 6 6.183 4.413 4.227 1.00 0.00 H new ATOM 0 HA GLN A 6 8.431 2.902 5.018 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.658 5.622 6.101 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.266 4.979 5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.266 5.878 3.744 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.823 6.593 4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.789 5.384 3.604 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.762 4.217 2.278 1.00 0.00 H new ATOM 96 N LEU A 7 6.257 3.638 7.389 1.00 0.00 N ATOM 97 CA LEU A 7 5.842 3.300 8.745 1.00 0.00 C ATOM 98 C LEU A 7 5.757 1.787 8.927 1.00 0.00 C ATOM 99 O LEU A 7 6.020 1.267 10.011 1.00 0.00 O ATOM 100 CB LEU A 7 4.489 3.939 9.060 1.00 0.00 C ATOM 101 CG LEU A 7 3.804 3.465 10.343 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.622 4.623 11.311 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.463 2.819 10.023 1.00 0.00 C ATOM 0 H LEU A 7 5.626 4.274 6.901 1.00 0.00 H new ATOM 0 HA LEU A 7 6.590 3.690 9.435 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.626 5.019 9.123 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.817 3.751 8.223 1.00 0.00 H new ATOM 0 HG LEU A 7 4.441 2.719 10.818 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.133 4.266 12.217 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.596 5.042 11.565 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.006 5.393 10.846 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.989 2.487 10.947 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.819 3.544 9.525 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.619 1.962 9.368 1.00 0.00 H new ATOM 115 N ALA A 8 5.390 1.088 7.859 1.00 0.00 N ATOM 116 CA ALA A 8 5.275 -0.365 7.900 1.00 0.00 C ATOM 117 C ALA A 8 6.543 -1.001 8.459 1.00 0.00 C ATOM 118 O ALA A 8 6.484 -2.006 9.167 1.00 0.00 O ATOM 119 CB ALA A 8 4.977 -0.910 6.511 1.00 0.00 C ATOM 0 H ALA A 8 5.167 1.504 6.955 1.00 0.00 H new ATOM 0 HA ALA A 8 4.449 -0.621 8.564 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.894 -1.996 6.556 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.039 -0.489 6.148 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.784 -0.636 5.832 1.00 0.00 H new ATOM 125 N ILE A 9 7.688 -0.408 8.136 1.00 0.00 N ATOM 126 CA ILE A 9 8.970 -0.918 8.607 1.00 0.00 C ATOM 127 C ILE A 9 9.100 -0.765 10.119 1.00 0.00 C ATOM 128 O ILE A 9 9.774 -1.556 10.778 1.00 0.00 O ATOM 129 CB ILE A 9 10.147 -0.195 7.926 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.013 -0.278 6.404 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.470 -0.794 8.380 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.082 0.492 5.661 1.00 0.00 C ATOM 0 H ILE A 9 7.754 0.425 7.551 1.00 0.00 H new ATOM 0 HA ILE A 9 9.004 -1.976 8.347 1.00 0.00 H new ATOM 0 HB ILE A 9 10.127 0.855 8.217 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.053 -1.324 6.100 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.034 0.102 6.112 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.293 -0.273 7.890 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.566 -0.688 9.461 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.501 -1.851 8.115 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.925 0.389 4.587 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.029 1.545 5.936 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.064 0.097 5.924 1.00 0.00 H new ATOM 144 N PHE A 10 8.449 0.258 10.663 1.00 0.00 N ATOM 145 CA PHE A 10 8.491 0.515 12.098 1.00 0.00 C ATOM 146 C PHE A 10 7.480 -0.357 12.836 1.00 0.00 C ATOM 147 O PHE A 10 7.675 -0.701 14.001 1.00 0.00 O ATOM 148 CB PHE A 10 8.211 1.992 12.381 1.00 0.00 C ATOM 149 CG PHE A 10 8.371 2.366 13.827 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.619 2.348 14.427 1.00 0.00 C ATOM 151 CD2 PHE A 10 7.272 2.735 14.587 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.770 2.691 15.758 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.416 3.080 15.917 1.00 0.00 C ATOM 154 CZ PHE A 10 8.667 3.057 16.504 1.00 0.00 C ATOM 0 H PHE A 10 7.886 0.922 10.132 1.00 0.00 H new ATOM 0 HA PHE A 10 9.489 0.266 12.458 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.884 2.603 11.779 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.196 2.229 12.063 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.485 2.063 13.848 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.292 2.753 14.134 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.749 2.673 16.213 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.552 3.367 16.497 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.782 3.325 17.544 1.00 0.00 H new ATOM 164 N ALA A 11 6.398 -0.709 12.149 1.00 0.00 N ATOM 165 CA ALA A 11 5.357 -1.542 12.738 1.00 0.00 C ATOM 166 C ALA A 11 5.721 -3.020 12.652 1.00 0.00 C ATOM 167 O ALA A 11 5.515 -3.776 13.601 1.00 0.00 O ATOM 168 CB ALA A 11 4.024 -1.284 12.051 1.00 0.00 C ATOM 0 H ALA A 11 6.220 -0.430 11.184 1.00 0.00 H new ATOM 0 HA ALA A 11 5.268 -1.278 13.792 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.255 -1.913 12.501 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.751 -0.236 12.170 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.110 -1.519 10.990 1.00 0.00 H new ATOM 174 N ASN A 12 6.263 -3.426 11.508 1.00 0.00 N ATOM 175 CA ASN A 12 6.655 -4.815 11.298 1.00 0.00 C ATOM 176 C ASN A 12 7.770 -5.216 12.259 1.00 0.00 C ATOM 177 O ASN A 12 7.795 -6.339 12.762 1.00 0.00 O ATOM 178 CB ASN A 12 7.110 -5.025 9.853 1.00 0.00 C ATOM 179 CG ASN A 12 6.649 -6.355 9.289 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.463 -7.209 8.939 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.336 -6.534 9.197 1.00 0.00 N ATOM 0 H ASN A 12 6.441 -2.813 10.712 1.00 0.00 H new ATOM 0 HA ASN A 12 5.788 -5.446 11.493 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.724 -4.217 9.232 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.198 -4.971 9.806 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.965 -7.408 8.824 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.698 -5.798 9.500 1.00 0.00 H new ATOM 188 N MET A 13 8.690 -4.291 12.508 1.00 0.00 N ATOM 189 CA MET A 13 9.807 -4.548 13.410 1.00 0.00 C ATOM 190 C MET A 13 9.334 -4.605 14.859 1.00 0.00 C ATOM 191 O MET A 13 9.857 -5.377 15.663 1.00 0.00 O ATOM 192 CB MET A 13 10.877 -3.465 13.253 1.00 0.00 C ATOM 193 CG MET A 13 12.298 -4.005 13.291 1.00 0.00 C ATOM 194 SD MET A 13 12.767 -4.608 14.924 1.00 0.00 S ATOM 195 CE MET A 13 13.857 -3.295 15.469 1.00 0.00 C ATOM 0 H MET A 13 8.685 -3.357 12.098 1.00 0.00 H new ATOM 0 HA MET A 13 10.237 -5.515 13.149 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.720 -2.945 12.308 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.756 -2.728 14.047 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.395 -4.814 12.567 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.989 -3.220 12.985 1.00 0.00 H new ATOM 0 HE1 MET A 13 14.230 -3.523 16.467 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.696 -3.209 14.779 1.00 0.00 H new ATOM 0 HE3 MET A 13 13.309 -2.353 15.493 1.00 0.00 H new ATOM 205 N LEU A 14 8.343 -3.783 15.186 1.00 0.00 N ATOM 206 CA LEU A 14 7.800 -3.740 16.539 1.00 0.00 C ATOM 207 C LEU A 14 7.216 -5.092 16.935 1.00 0.00 C ATOM 208 O LEU A 14 7.013 -5.371 18.116 1.00 0.00 O ATOM 209 CB LEU A 14 6.724 -2.657 16.643 1.00 0.00 C ATOM 210 CG LEU A 14 6.719 -1.838 17.935 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.225 -0.428 17.674 1.00 0.00 C ATOM 212 CD2 LEU A 14 5.323 -1.803 18.538 1.00 0.00 C ATOM 0 H LEU A 14 7.899 -3.137 14.533 1.00 0.00 H new ATOM 0 HA LEU A 14 8.614 -3.502 17.223 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.843 -1.973 15.803 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.748 -3.130 16.533 1.00 0.00 H new ATOM 0 HG LEU A 14 7.389 -2.316 18.649 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.215 0.140 18.604 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.243 -0.473 17.287 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.580 0.060 16.943 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.338 -1.216 19.456 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.631 -1.349 17.828 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.998 -2.819 18.762 1.00 0.00 H new ATOM 224 N GLY A 15 6.950 -5.931 15.938 1.00 0.00 N ATOM 225 CA GLY A 15 6.395 -7.246 16.202 1.00 0.00 C ATOM 226 C GLY A 15 7.379 -8.361 15.909 1.00 0.00 C ATOM 227 O GLY A 15 7.433 -9.357 16.631 1.00 0.00 O ATOM 0 H GLY A 15 7.109 -5.723 14.952 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.086 -7.304 17.246 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.500 -7.387 15.596 1.00 0.00 H new ATOM 231 N VAL A 16 8.159 -8.195 14.846 1.00 0.00 N ATOM 232 CA VAL A 16 9.146 -9.196 14.458 1.00 0.00 C ATOM 233 C VAL A 16 10.044 -9.567 15.633 1.00 0.00 C ATOM 234 O VAL A 16 10.611 -10.658 15.674 1.00 0.00 O ATOM 235 CB VAL A 16 10.023 -8.698 13.294 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.273 -9.554 13.163 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.231 -8.695 11.995 1.00 0.00 C ATOM 0 H VAL A 16 8.127 -7.377 14.238 1.00 0.00 H new ATOM 0 HA VAL A 16 8.592 -10.077 14.135 1.00 0.00 H new ATOM 0 HB VAL A 16 10.333 -7.675 13.507 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.880 -9.187 12.335 1.00 0.00 H new ATOM 0 HG12 VAL A 16 11.849 -9.501 14.087 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.987 -10.588 12.973 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.866 -8.340 11.183 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.890 -9.707 11.774 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.369 -8.036 12.096 1.00 0.00 H new ATOM 247 N SER A 17 10.167 -8.651 16.589 1.00 0.00 N ATOM 248 CA SER A 17 10.998 -8.880 17.765 1.00 0.00 C ATOM 249 C SER A 17 10.443 -10.023 18.609 1.00 0.00 C ATOM 250 O SER A 17 11.139 -11.000 18.887 1.00 0.00 O ATOM 251 CB SER A 17 11.089 -7.606 18.607 1.00 0.00 C ATOM 252 OG SER A 17 11.212 -6.459 17.785 1.00 0.00 O ATOM 0 H SER A 17 9.702 -7.744 16.572 1.00 0.00 H new ATOM 0 HA SER A 17 11.997 -9.155 17.426 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.201 -7.515 19.232 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.946 -7.670 19.278 1.00 0.00 H new ATOM 0 HG SER A 17 11.267 -5.658 18.347 1.00 0.00 H new ATOM 258 N LEU A 18 9.184 -9.894 19.013 1.00 0.00 N ATOM 259 CA LEU A 18 8.533 -10.915 19.826 1.00 0.00 C ATOM 260 C LEU A 18 8.398 -12.223 19.052 1.00 0.00 C ATOM 261 O LEU A 18 8.348 -13.302 19.641 1.00 0.00 O ATOM 262 CB LEU A 18 7.153 -10.432 20.278 1.00 0.00 C ATOM 263 CG LEU A 18 7.067 -8.973 20.728 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.674 -8.658 21.250 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.116 -8.680 21.790 1.00 0.00 C ATOM 0 H LEU A 18 8.594 -9.092 18.791 1.00 0.00 H new ATOM 0 HA LEU A 18 9.154 -11.096 20.704 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.451 -10.580 19.457 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.820 -11.065 21.100 1.00 0.00 H new ATOM 0 HG LEU A 18 7.263 -8.334 19.867 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.631 -7.616 21.566 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.942 -8.828 20.460 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.449 -9.304 22.099 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.040 -7.637 22.098 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.951 -9.326 22.652 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.109 -8.866 21.381 1.00 0.00 H new ATOM 277 N PHE A 19 8.342 -12.118 17.728 1.00 0.00 N ATOM 278 CA PHE A 19 8.215 -13.292 16.873 1.00 0.00 C ATOM 279 C PHE A 19 9.551 -14.018 16.743 1.00 0.00 C ATOM 280 O PHE A 19 9.709 -15.142 17.220 1.00 0.00 O ATOM 281 CB PHE A 19 7.704 -12.888 15.489 1.00 0.00 C ATOM 282 CG PHE A 19 7.460 -14.055 14.576 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.059 -15.279 15.087 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.630 -13.928 13.206 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.834 -16.355 14.249 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.406 -15.000 12.363 1.00 0.00 C ATOM 287 CZ PHE A 19 7.007 -16.215 12.885 1.00 0.00 C ATOM 0 H PHE A 19 8.383 -11.232 17.224 1.00 0.00 H new ATOM 0 HA PHE A 19 7.497 -13.970 17.334 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.777 -12.326 15.603 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.428 -12.219 15.024 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.921 -15.394 16.152 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.941 -12.980 12.793 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.523 -17.304 14.660 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.543 -14.888 11.298 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.831 -17.054 12.228 1.00 0.00 H new ATOM 297 N LEU A 20 10.510 -13.367 16.094 1.00 0.00 N ATOM 298 CA LEU A 20 11.833 -13.949 15.900 1.00 0.00 C ATOM 299 C LEU A 20 12.401 -14.463 17.219 1.00 0.00 C ATOM 300 O LEU A 20 13.124 -15.460 17.250 1.00 0.00 O ATOM 301 CB LEU A 20 12.783 -12.915 15.292 1.00 0.00 C ATOM 302 CG LEU A 20 13.401 -11.914 16.269 1.00 0.00 C ATOM 303 CD1 LEU A 20 14.705 -12.456 16.834 1.00 0.00 C ATOM 304 CD2 LEU A 20 13.630 -10.574 15.586 1.00 0.00 C ATOM 0 H LEU A 20 10.396 -12.436 15.693 1.00 0.00 H new ATOM 0 HA LEU A 20 11.735 -14.791 15.215 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.591 -13.446 14.788 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.241 -12.358 14.527 1.00 0.00 H new ATOM 0 HG LEU A 20 12.705 -11.764 17.095 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.131 -11.730 17.527 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.513 -13.391 17.360 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.407 -12.635 16.020 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.070 -9.874 16.296 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.306 -10.707 14.741 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.678 -10.179 15.230 1.00 0.00 H new ATOM 316 N LEU A 21 12.068 -13.777 18.307 1.00 0.00 N ATOM 317 CA LEU A 21 12.543 -14.166 19.631 1.00 0.00 C ATOM 318 C LEU A 21 12.006 -15.539 20.021 1.00 0.00 C ATOM 319 O LEU A 21 12.763 -16.420 20.431 1.00 0.00 O ATOM 320 CB LEU A 21 12.121 -13.127 20.671 1.00 0.00 C ATOM 321 CG LEU A 21 13.060 -11.933 20.848 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.415 -10.871 21.724 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.387 -12.383 21.441 1.00 0.00 C ATOM 0 H LEU A 21 11.472 -12.950 18.299 1.00 0.00 H new ATOM 0 HA LEU A 21 13.631 -14.218 19.598 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.135 -12.751 20.399 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.017 -13.628 21.634 1.00 0.00 H new ATOM 0 HG LEU A 21 13.252 -11.497 19.867 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.098 -10.029 21.838 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.491 -10.528 21.259 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.193 -11.293 22.704 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.043 -11.521 21.560 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.213 -12.844 22.413 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.856 -13.107 20.775 1.00 0.00 H new ATOM 335 N VAL A 22 10.695 -15.716 19.888 1.00 0.00 N ATOM 336 CA VAL A 22 10.057 -16.984 20.223 1.00 0.00 C ATOM 337 C VAL A 22 10.503 -18.091 19.274 1.00 0.00 C ATOM 338 O VAL A 22 10.821 -19.200 19.704 1.00 0.00 O ATOM 339 CB VAL A 22 8.522 -16.869 20.174 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.876 -18.200 20.526 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.041 -15.770 21.109 1.00 0.00 C ATOM 0 H VAL A 22 10.054 -14.998 19.551 1.00 0.00 H new ATOM 0 HA VAL A 22 10.363 -17.235 21.239 1.00 0.00 H new ATOM 0 HB VAL A 22 8.226 -16.606 19.158 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.791 -18.100 20.486 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.197 -18.960 19.813 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.176 -18.496 21.531 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.954 -15.702 21.062 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.346 -16.001 22.130 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.477 -14.818 20.806 1.00 0.00 H new ATOM 351 N VAL A 23 10.526 -17.782 17.982 1.00 0.00 N ATOM 352 CA VAL A 23 10.935 -18.751 16.971 1.00 0.00 C ATOM 353 C VAL A 23 12.324 -19.304 17.271 1.00 0.00 C ATOM 354 O VAL A 23 12.523 -20.518 17.319 1.00 0.00 O ATOM 355 CB VAL A 23 10.935 -18.127 15.563 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.182 -19.192 14.507 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.625 -17.399 15.303 1.00 0.00 C ATOM 0 H VAL A 23 10.266 -16.868 17.610 1.00 0.00 H new ATOM 0 HA VAL A 23 10.210 -19.564 16.999 1.00 0.00 H new ATOM 0 HB VAL A 23 11.745 -17.400 15.507 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.178 -18.732 13.519 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.149 -19.663 14.685 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.396 -19.945 14.559 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.642 -16.964 14.304 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.796 -18.103 15.378 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.496 -16.607 16.041 1.00 0.00 H new ATOM 367 N LEU A 24 13.282 -18.405 17.471 1.00 0.00 N ATOM 368 CA LEU A 24 14.654 -18.802 17.767 1.00 0.00 C ATOM 369 C LEU A 24 14.747 -19.456 19.142 1.00 0.00 C ATOM 370 O LEU A 24 15.640 -20.264 19.397 1.00 0.00 O ATOM 371 CB LEU A 24 15.582 -17.588 17.702 1.00 0.00 C ATOM 372 CG LEU A 24 16.796 -17.720 16.782 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.750 -16.670 15.683 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.086 -17.603 17.580 1.00 0.00 C ATOM 0 H LEU A 24 13.134 -17.397 17.434 1.00 0.00 H new ATOM 0 HA LEU A 24 14.966 -19.530 17.018 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.998 -16.726 17.379 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.937 -17.373 18.710 1.00 0.00 H new ATOM 0 HG LEU A 24 16.769 -18.705 16.316 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.622 -16.780 15.038 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.843 -16.801 15.092 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.752 -15.676 16.130 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.939 -17.699 16.909 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.121 -16.632 18.074 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.123 -18.393 18.330 1.00 0.00 H new ATOM 386 N TYR A 25 13.819 -19.102 20.023 1.00 0.00 N ATOM 387 CA TYR A 25 13.796 -19.654 21.373 1.00 0.00 C ATOM 388 C TYR A 25 13.366 -21.118 21.356 1.00 0.00 C ATOM 389 O TYR A 25 14.030 -21.979 21.934 1.00 0.00 O ATOM 390 CB TYR A 25 12.852 -18.844 22.262 1.00 0.00 C ATOM 391 CG TYR A 25 12.864 -19.276 23.711 1.00 0.00 C ATOM 392 CD1 TYR A 25 12.024 -20.285 24.163 1.00 0.00 C ATOM 393 CD2 TYR A 25 13.718 -18.675 24.628 1.00 0.00 C ATOM 394 CE1 TYR A 25 12.032 -20.683 25.486 1.00 0.00 C ATOM 395 CE2 TYR A 25 13.734 -19.066 25.952 1.00 0.00 C ATOM 396 CZ TYR A 25 12.888 -20.070 26.377 1.00 0.00 C ATOM 397 OH TYR A 25 12.900 -20.464 27.695 1.00 0.00 O ATOM 0 H TYR A 25 13.072 -18.435 19.827 1.00 0.00 H new ATOM 0 HA TYR A 25 14.806 -19.595 21.779 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.126 -17.791 22.204 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.837 -18.931 21.874 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.352 -20.767 23.468 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.381 -17.888 24.299 1.00 0.00 H new ATOM 0 HE1 TYR A 25 11.372 -21.470 25.821 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.405 -18.589 26.651 1.00 0.00 H new ATOM 0 HH TYR A 25 13.560 -19.934 28.189 1.00 0.00 H new ATOM 407 N HIS A 26 12.251 -21.392 20.687 1.00 0.00 N ATOM 408 CA HIS A 26 11.731 -22.752 20.592 1.00 0.00 C ATOM 409 C HIS A 26 12.715 -23.660 19.861 1.00 0.00 C ATOM 410 O HIS A 26 12.883 -24.826 20.218 1.00 0.00 O ATOM 411 CB HIS A 26 10.383 -22.756 19.872 1.00 0.00 C ATOM 412 CG HIS A 26 9.210 -22.624 20.794 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.409 -21.502 20.836 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.704 -23.481 21.711 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.462 -21.675 21.741 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.618 -22.867 22.286 1.00 0.00 N ATOM 0 H HIS A 26 11.690 -20.691 20.203 1.00 0.00 H new ATOM 0 HA HIS A 26 11.595 -23.134 21.604 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.363 -21.938 19.152 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.286 -23.682 19.305 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.083 -24.464 21.947 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.691 -20.962 21.992 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.028 -23.267 23.016 1.00 0.00 H new ATOM 424 N TYR A 27 13.363 -23.118 18.835 1.00 0.00 N ATOM 425 CA TYR A 27 14.327 -23.880 18.052 1.00 0.00 C ATOM 426 C TYR A 27 15.538 -24.261 18.899 1.00 0.00 C ATOM 427 O TYR A 27 15.859 -25.440 19.048 1.00 0.00 O ATOM 428 CB TYR A 27 14.778 -23.072 16.833 1.00 0.00 C ATOM 429 CG TYR A 27 16.027 -23.613 16.176 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.952 -24.606 15.207 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.283 -23.133 16.525 1.00 0.00 C ATOM 432 CE1 TYR A 27 17.091 -25.104 14.604 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.428 -23.624 15.927 1.00 0.00 C ATOM 434 CZ TYR A 27 18.326 -24.609 14.967 1.00 0.00 C ATOM 435 OH TYR A 27 19.464 -25.102 14.370 1.00 0.00 O ATOM 0 H TYR A 27 13.237 -22.154 18.527 1.00 0.00 H new ATOM 0 HA TYR A 27 13.840 -24.795 17.714 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.971 -23.054 16.101 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.955 -22.040 17.137 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.986 -24.995 14.920 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.366 -22.362 17.277 1.00 0.00 H new ATOM 0 HE1 TYR A 27 17.015 -25.876 13.853 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.397 -23.239 16.210 1.00 0.00 H new ATOM 0 HH TYR A 27 20.250 -24.646 14.738 1.00 0.00 H new ATOM 445 N VAL A 28 16.206 -23.253 19.452 1.00 0.00 N ATOM 446 CA VAL A 28 17.380 -23.481 20.286 1.00 0.00 C ATOM 447 C VAL A 28 17.022 -24.282 21.532 1.00 0.00 C ATOM 448 O VAL A 28 17.823 -25.076 22.023 1.00 0.00 O ATOM 449 CB VAL A 28 18.031 -22.152 20.712 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.182 -22.405 21.674 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.506 -21.376 19.493 1.00 0.00 C ATOM 0 H VAL A 28 15.954 -22.271 19.337 1.00 0.00 H new ATOM 0 HA VAL A 28 18.090 -24.049 19.685 1.00 0.00 H new ATOM 0 HB VAL A 28 17.283 -21.551 21.228 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.630 -21.454 21.964 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.809 -22.916 22.562 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.934 -23.026 21.187 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.963 -20.440 19.813 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.239 -21.970 18.947 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.657 -21.162 18.844 1.00 0.00 H new ATOM 461 N ALA A 29 15.812 -24.068 22.039 1.00 0.00 N ATOM 462 CA ALA A 29 15.346 -24.772 23.227 1.00 0.00 C ATOM 463 C ALA A 29 15.136 -26.254 22.940 1.00 0.00 C ATOM 464 O ALA A 29 15.318 -27.099 23.816 1.00 0.00 O ATOM 465 CB ALA A 29 14.060 -24.144 23.742 1.00 0.00 C ATOM 0 H ALA A 29 15.137 -23.413 21.645 1.00 0.00 H new ATOM 0 HA ALA A 29 16.113 -24.684 23.996 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.723 -24.680 24.629 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.241 -23.100 23.996 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.292 -24.202 22.970 1.00 0.00 H new ATOM 471 N VAL A 30 14.750 -26.564 21.706 1.00 0.00 N ATOM 472 CA VAL A 30 14.515 -27.945 21.302 1.00 0.00 C ATOM 473 C VAL A 30 15.780 -28.574 20.729 1.00 0.00 C ATOM 474 O VAL A 30 15.934 -29.794 20.728 1.00 0.00 O ATOM 475 CB VAL A 30 13.388 -28.041 20.257 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.234 -29.472 19.766 1.00 0.00 C ATOM 477 CG2 VAL A 30 12.080 -27.523 20.835 1.00 0.00 C ATOM 0 H VAL A 30 14.593 -25.877 20.969 1.00 0.00 H new ATOM 0 HA VAL A 30 14.216 -28.489 22.198 1.00 0.00 H new ATOM 0 HB VAL A 30 13.654 -27.417 19.404 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.433 -29.519 19.028 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.167 -29.803 19.310 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.991 -30.121 20.607 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.295 -27.598 20.083 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.806 -28.118 21.706 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.200 -26.481 21.131 1.00 0.00 H new ATOM 487 N ASN A 31 16.684 -27.730 20.241 1.00 0.00 N ATOM 488 CA ASN A 31 17.938 -28.203 19.664 1.00 0.00 C ATOM 489 C ASN A 31 19.045 -28.224 20.713 1.00 0.00 C ATOM 490 O ASN A 31 20.083 -28.856 20.521 1.00 0.00 O ATOM 491 CB ASN A 31 18.349 -27.313 18.489 1.00 0.00 C ATOM 492 CG ASN A 31 18.099 -27.974 17.148 1.00 0.00 C ATOM 493 OD1 ASN A 31 18.859 -28.842 16.719 1.00 0.00 O ATOM 494 ND2 ASN A 31 17.028 -27.565 16.478 1.00 0.00 N ATOM 0 H ASN A 31 16.572 -26.716 20.234 1.00 0.00 H new ATOM 0 HA ASN A 31 17.784 -29.220 19.304 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.797 -26.375 18.537 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.407 -27.065 18.577 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.808 -27.973 15.570 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.425 -26.842 16.872 1.00 0.00 H new ATOM 501 N ASN A 32 18.816 -27.530 21.823 1.00 0.00 N ATOM 502 CA ASN A 32 19.794 -27.469 22.902 1.00 0.00 C ATOM 503 C ASN A 32 19.996 -28.845 23.532 1.00 0.00 C ATOM 504 O ASN A 32 19.117 -29.706 23.496 1.00 0.00 O ATOM 505 CB ASN A 32 19.346 -26.469 23.970 1.00 0.00 C ATOM 506 CG ASN A 32 20.119 -25.166 23.902 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.796 -24.883 22.913 1.00 0.00 O ATOM 508 ND2 ASN A 32 20.023 -24.365 24.957 1.00 0.00 N ATOM 0 H ASN A 32 17.961 -27.002 21.998 1.00 0.00 H new ATOM 0 HA ASN A 32 20.743 -27.139 22.479 1.00 0.00 H new ATOM 0 HB2 ASN A 32 18.282 -26.264 23.849 1.00 0.00 H new ATOM 0 HB3 ASN A 32 19.474 -26.914 24.957 1.00 0.00 H new ATOM 0 HD21 ASN A 32 20.522 -23.475 24.969 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.450 -24.639 25.755 1.00 0.00 H new