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= -0.48 K(o=-0.48,f=-2.1) USER MOD Single : A 12 ASN : amide:sc= -0.0544 X(o=-0.054,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= 0.0134 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0201 X(o=-0.02,f=-0.038) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.782 K(o=-0.78,f=-0.13) USER MOD Single : A 32 ASN : amide:sc= -1.6! K(o=-1.6!,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.253 3.342 3.028 1.00 0.00 N ATOM 64 CA VAL A 5 4.832 2.020 3.238 1.00 0.00 C ATOM 65 C VAL A 5 5.993 2.079 4.224 1.00 0.00 C ATOM 66 O VAL A 5 6.460 1.049 4.710 1.00 0.00 O ATOM 67 CB VAL A 5 5.327 1.408 1.914 1.00 0.00 C ATOM 68 CG1 VAL A 5 6.506 2.199 1.368 1.00 0.00 C ATOM 69 CG2 VAL A 5 5.700 -0.054 2.111 1.00 0.00 C ATOM 0 HA VAL A 5 4.043 1.390 3.648 1.00 0.00 H new ATOM 0 HB VAL A 5 4.518 1.458 1.185 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.842 1.752 0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.201 3.230 1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.321 2.183 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.048 -0.471 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.493 -0.130 2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.827 -0.609 2.453 1.00 0.00 H new ATOM 79 N GLN A 6 6.455 3.291 4.515 1.00 0.00 N ATOM 80 CA GLN A 6 7.563 3.484 5.443 1.00 0.00 C ATOM 81 C GLN A 6 7.185 3.018 6.845 1.00 0.00 C ATOM 82 O GLN A 6 7.956 2.323 7.509 1.00 0.00 O ATOM 83 CB GLN A 6 7.978 4.956 5.477 1.00 0.00 C ATOM 84 CG GLN A 6 8.050 5.599 4.101 1.00 0.00 C ATOM 85 CD GLN A 6 8.876 4.788 3.121 1.00 0.00 C ATOM 86 OE1 GLN A 6 8.377 4.355 2.082 1.00 0.00 O ATOM 87 NE2 GLN A 6 10.146 4.580 3.447 1.00 0.00 N ATOM 0 H GLN A 6 6.079 4.154 4.122 1.00 0.00 H new ATOM 0 HA GLN A 6 8.404 2.885 5.094 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.269 5.511 6.092 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.952 5.039 5.959 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.041 5.720 3.707 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.478 6.597 4.192 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.517 4.958 4.319 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.751 4.042 2.826 1.00 0.00 H new ATOM 96 N LEU A 7 5.995 3.404 7.291 1.00 0.00 N ATOM 97 CA LEU A 7 5.514 3.026 8.616 1.00 0.00 C ATOM 98 C LEU A 7 5.571 1.514 8.805 1.00 0.00 C ATOM 99 O LEU A 7 5.802 1.025 9.910 1.00 0.00 O ATOM 100 CB LEU A 7 4.082 3.524 8.821 1.00 0.00 C ATOM 101 CG LEU A 7 3.354 2.982 10.052 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.980 4.116 10.993 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.116 2.200 9.638 1.00 0.00 C ATOM 0 H LEU A 7 5.345 3.979 6.755 1.00 0.00 H new ATOM 0 HA LEU A 7 6.163 3.491 9.358 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.102 4.612 8.885 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.499 3.268 7.936 1.00 0.00 H new ATOM 0 HG LEU A 7 4.027 2.306 10.580 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.463 3.711 11.863 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.883 4.634 11.316 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.325 4.817 10.476 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.611 1.822 10.527 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.440 2.854 9.087 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.409 1.363 9.004 1.00 0.00 H new ATOM 115 N ALA A 8 5.361 0.779 7.718 1.00 0.00 N ATOM 116 CA ALA A 8 5.393 -0.678 7.763 1.00 0.00 C ATOM 117 C ALA A 8 6.673 -1.179 8.423 1.00 0.00 C ATOM 118 O ALA A 8 6.663 -2.184 9.134 1.00 0.00 O ATOM 119 CB ALA A 8 5.261 -1.252 6.360 1.00 0.00 C ATOM 0 H ALA A 8 5.167 1.168 6.795 1.00 0.00 H new ATOM 0 HA ALA A 8 4.549 -1.017 8.364 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.286 -2.341 6.408 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.316 -0.930 5.923 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.086 -0.897 5.742 1.00 0.00 H new ATOM 125 N ILE A 9 7.773 -0.473 8.184 1.00 0.00 N ATOM 126 CA ILE A 9 9.060 -0.846 8.756 1.00 0.00 C ATOM 127 C ILE A 9 9.057 -0.679 10.272 1.00 0.00 C ATOM 128 O ILE A 9 9.755 -1.397 10.988 1.00 0.00 O ATOM 129 CB ILE A 9 10.206 -0.007 8.161 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.229 -0.144 6.637 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.539 -0.433 8.757 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.100 0.885 5.951 1.00 0.00 C ATOM 0 H ILE A 9 7.798 0.361 7.598 1.00 0.00 H new ATOM 0 HA ILE A 9 9.223 -1.895 8.508 1.00 0.00 H new ATOM 0 HB ILE A 9 10.037 1.041 8.410 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.584 -1.141 6.375 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.211 -0.058 6.257 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.339 0.169 8.326 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.517 -0.289 9.837 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.717 -1.485 8.535 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.069 0.728 4.873 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.733 1.885 6.183 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.127 0.785 6.303 1.00 0.00 H new ATOM 144 N PHE A 10 8.265 0.273 10.755 1.00 0.00 N ATOM 145 CA PHE A 10 8.170 0.535 12.186 1.00 0.00 C ATOM 146 C PHE A 10 7.200 -0.436 12.853 1.00 0.00 C ATOM 147 O PHE A 10 7.340 -0.758 14.033 1.00 0.00 O ATOM 148 CB PHE A 10 7.718 1.976 12.434 1.00 0.00 C ATOM 149 CG PHE A 10 7.713 2.361 13.886 1.00 0.00 C ATOM 150 CD1 PHE A 10 8.901 2.489 14.586 1.00 0.00 C ATOM 151 CD2 PHE A 10 6.519 2.596 14.549 1.00 0.00 C ATOM 152 CE1 PHE A 10 8.899 2.843 15.923 1.00 0.00 C ATOM 153 CE2 PHE A 10 6.511 2.950 15.885 1.00 0.00 C ATOM 154 CZ PHE A 10 7.702 3.075 16.572 1.00 0.00 C ATOM 0 H PHE A 10 7.680 0.876 10.176 1.00 0.00 H new ATOM 0 HA PHE A 10 9.158 0.392 12.623 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.375 2.653 11.889 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.715 2.109 12.028 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.840 2.310 14.082 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.585 2.501 14.016 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.832 2.938 16.459 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.574 3.129 16.391 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.698 3.354 17.615 1.00 0.00 H new ATOM 164 N ALA A 11 6.215 -0.898 12.089 1.00 0.00 N ATOM 165 CA ALA A 11 5.222 -1.833 12.604 1.00 0.00 C ATOM 166 C ALA A 11 5.743 -3.265 12.561 1.00 0.00 C ATOM 167 O ALA A 11 5.544 -4.036 13.499 1.00 0.00 O ATOM 168 CB ALA A 11 3.927 -1.715 11.815 1.00 0.00 C ATOM 0 H ALA A 11 6.084 -0.640 11.111 1.00 0.00 H new ATOM 0 HA ALA A 11 5.024 -1.578 13.645 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.195 -2.419 12.210 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.539 -0.700 11.902 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.118 -1.941 10.766 1.00 0.00 H new ATOM 174 N ASN A 12 6.409 -3.615 11.465 1.00 0.00 N ATOM 175 CA ASN A 12 6.957 -4.957 11.300 1.00 0.00 C ATOM 176 C ASN A 12 8.030 -5.239 12.347 1.00 0.00 C ATOM 177 O ASN A 12 8.129 -6.352 12.863 1.00 0.00 O ATOM 178 CB ASN A 12 7.543 -5.121 9.896 1.00 0.00 C ATOM 179 CG ASN A 12 7.265 -6.492 9.310 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.187 -7.259 9.033 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.989 -6.806 9.119 1.00 0.00 N ATOM 0 H ASN A 12 6.582 -2.989 10.679 1.00 0.00 H new ATOM 0 HA ASN A 12 6.146 -5.673 11.435 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.126 -4.357 9.240 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.620 -4.956 9.933 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.740 -7.715 8.728 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.257 -6.139 9.363 1.00 0.00 H new ATOM 188 N MET A 13 8.829 -4.224 12.656 1.00 0.00 N ATOM 189 CA MET A 13 9.894 -4.363 13.643 1.00 0.00 C ATOM 190 C MET A 13 9.318 -4.472 15.052 1.00 0.00 C ATOM 191 O MET A 13 9.851 -5.191 15.897 1.00 0.00 O ATOM 192 CB MET A 13 10.852 -3.173 13.562 1.00 0.00 C ATOM 193 CG MET A 13 12.314 -3.559 13.719 1.00 0.00 C ATOM 194 SD MET A 13 12.711 -4.109 15.390 1.00 0.00 S ATOM 195 CE MET A 13 14.328 -3.372 15.613 1.00 0.00 C ATOM 0 H MET A 13 8.760 -3.296 12.238 1.00 0.00 H new ATOM 0 HA MET A 13 10.443 -5.278 13.422 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.718 -2.673 12.603 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.590 -2.452 14.336 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.554 -4.354 13.012 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.941 -2.705 13.463 1.00 0.00 H new ATOM 0 HE1 MET A 13 14.709 -3.623 16.603 1.00 0.00 H new ATOM 0 HE2 MET A 13 15.010 -3.755 14.854 1.00 0.00 H new ATOM 0 HE3 MET A 13 14.251 -2.289 15.517 1.00 0.00 H new ATOM 205 N LEU A 14 8.227 -3.754 15.297 1.00 0.00 N ATOM 206 CA LEU A 14 7.579 -3.770 16.604 1.00 0.00 C ATOM 207 C LEU A 14 7.107 -5.176 16.960 1.00 0.00 C ATOM 208 O LEU A 14 6.843 -5.477 18.124 1.00 0.00 O ATOM 209 CB LEU A 14 6.394 -2.803 16.619 1.00 0.00 C ATOM 210 CG LEU A 14 6.203 -1.997 17.904 1.00 0.00 C ATOM 211 CD1 LEU A 14 6.829 -0.617 17.767 1.00 0.00 C ATOM 212 CD2 LEU A 14 4.724 -1.882 18.247 1.00 0.00 C ATOM 0 H LEU A 14 7.773 -3.154 14.608 1.00 0.00 H new ATOM 0 HA LEU A 14 8.309 -3.452 17.348 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.510 -2.105 15.790 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.484 -3.372 16.432 1.00 0.00 H new ATOM 0 HG LEU A 14 6.704 -2.522 18.717 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.683 -0.058 18.691 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.896 -0.719 17.570 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.357 -0.084 16.942 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.607 -1.305 19.164 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.200 -1.380 17.434 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.305 -2.878 18.389 1.00 0.00 H new ATOM 224 N GLY A 15 7.005 -6.035 15.950 1.00 0.00 N ATOM 225 CA GLY A 15 6.567 -7.400 16.178 1.00 0.00 C ATOM 226 C GLY A 15 7.679 -8.408 15.968 1.00 0.00 C ATOM 227 O GLY A 15 7.759 -9.411 16.676 1.00 0.00 O ATOM 0 H GLY A 15 7.218 -5.810 14.978 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.186 -7.491 17.195 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.740 -7.630 15.506 1.00 0.00 H new ATOM 231 N VAL A 16 8.539 -8.143 14.989 1.00 0.00 N ATOM 232 CA VAL A 16 9.651 -9.035 14.687 1.00 0.00 C ATOM 233 C VAL A 16 10.448 -9.367 15.944 1.00 0.00 C ATOM 234 O VAL A 16 11.085 -10.416 16.029 1.00 0.00 O ATOM 235 CB VAL A 16 10.598 -8.418 13.641 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.940 -9.133 13.646 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.966 -8.463 12.258 1.00 0.00 C ATOM 0 H VAL A 16 8.486 -7.318 14.392 1.00 0.00 H new ATOM 0 HA VAL A 16 9.220 -9.950 14.281 1.00 0.00 H new ATOM 0 HB VAL A 16 10.769 -7.374 13.904 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.595 -8.683 12.900 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.396 -9.043 14.632 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.792 -10.187 13.410 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.649 -8.023 11.531 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.763 -9.498 11.984 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.033 -7.900 12.266 1.00 0.00 H new ATOM 247 N SER A 17 10.406 -8.464 16.919 1.00 0.00 N ATOM 248 CA SER A 17 11.127 -8.659 18.172 1.00 0.00 C ATOM 249 C SER A 17 10.512 -9.797 18.981 1.00 0.00 C ATOM 250 O SER A 17 11.204 -10.734 19.380 1.00 0.00 O ATOM 251 CB SER A 17 11.117 -7.369 18.996 1.00 0.00 C ATOM 252 OG SER A 17 11.193 -6.229 18.158 1.00 0.00 O ATOM 0 H SER A 17 9.881 -7.591 16.866 1.00 0.00 H new ATOM 0 HA SER A 17 12.158 -8.922 17.933 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.208 -7.324 19.596 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.957 -7.371 19.690 1.00 0.00 H new ATOM 0 HG SER A 17 11.183 -5.418 18.708 1.00 0.00 H new ATOM 258 N LEU A 18 9.209 -9.708 19.219 1.00 0.00 N ATOM 259 CA LEU A 18 8.499 -10.730 19.980 1.00 0.00 C ATOM 260 C LEU A 18 8.315 -11.997 19.152 1.00 0.00 C ATOM 261 O LEU A 18 7.971 -13.054 19.682 1.00 0.00 O ATOM 262 CB LEU A 18 7.137 -10.202 20.435 1.00 0.00 C ATOM 263 CG LEU A 18 7.089 -8.727 20.836 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.695 -8.348 21.311 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.120 -8.434 21.916 1.00 0.00 C ATOM 0 H LEU A 18 8.622 -8.939 18.896 1.00 0.00 H new ATOM 0 HA LEU A 18 9.098 -10.975 20.857 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.420 -10.363 19.630 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.803 -10.800 21.283 1.00 0.00 H new ATOM 0 HG LEU A 18 7.328 -8.124 19.960 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.680 -7.295 21.592 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.978 -8.519 20.508 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.426 -8.958 22.174 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.072 -7.380 22.189 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.912 -9.046 22.794 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.117 -8.666 21.540 1.00 0.00 H new ATOM 277 N PHE A 19 8.548 -11.884 17.848 1.00 0.00 N ATOM 278 CA PHE A 19 8.409 -13.021 16.946 1.00 0.00 C ATOM 279 C PHE A 19 9.726 -13.782 16.822 1.00 0.00 C ATOM 280 O PHE A 19 9.829 -14.938 17.234 1.00 0.00 O ATOM 281 CB PHE A 19 7.948 -12.550 15.565 1.00 0.00 C ATOM 282 CG PHE A 19 7.696 -13.674 14.601 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.255 -14.907 15.054 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.898 -13.497 13.242 1.00 0.00 C ATOM 285 CE1 PHE A 19 7.023 -15.943 14.169 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.668 -14.530 12.352 1.00 0.00 C ATOM 287 CZ PHE A 19 7.228 -15.754 12.817 1.00 0.00 C ATOM 0 H PHE A 19 8.834 -11.017 17.393 1.00 0.00 H new ATOM 0 HA PHE A 19 7.659 -13.693 17.363 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.035 -11.965 15.676 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.703 -11.885 15.146 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.091 -15.060 16.110 1.00 0.00 H new ATOM 0 HD2 PHE A 19 8.239 -12.541 12.873 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.681 -16.900 14.535 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.832 -14.380 11.295 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.045 -16.562 12.124 1.00 0.00 H new ATOM 297 N LEU A 20 10.730 -13.125 16.253 1.00 0.00 N ATOM 298 CA LEU A 20 12.042 -13.739 16.074 1.00 0.00 C ATOM 299 C LEU A 20 12.552 -14.325 17.387 1.00 0.00 C ATOM 300 O LEU A 20 13.212 -15.365 17.400 1.00 0.00 O ATOM 301 CB LEU A 20 13.039 -12.710 15.540 1.00 0.00 C ATOM 302 CG LEU A 20 14.518 -13.052 15.721 1.00 0.00 C ATOM 303 CD1 LEU A 20 15.328 -12.573 14.525 1.00 0.00 C ATOM 304 CD2 LEU A 20 15.053 -12.441 17.008 1.00 0.00 C ATOM 0 H LEU A 20 10.662 -12.168 15.908 1.00 0.00 H new ATOM 0 HA LEU A 20 11.942 -14.548 15.351 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.847 -12.566 14.477 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.844 -11.756 16.031 1.00 0.00 H new ATOM 0 HG LEU A 20 14.614 -14.136 15.789 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.378 -12.825 14.672 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.962 -13.058 13.620 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.225 -11.492 14.425 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.107 -12.695 17.120 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.943 -11.357 16.970 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.493 -12.833 17.857 1.00 0.00 H new ATOM 316 N LEU A 21 12.241 -13.652 18.489 1.00 0.00 N ATOM 317 CA LEU A 21 12.666 -14.107 19.809 1.00 0.00 C ATOM 318 C LEU A 21 12.060 -15.467 20.137 1.00 0.00 C ATOM 319 O LEU A 21 12.762 -16.387 20.558 1.00 0.00 O ATOM 320 CB LEU A 21 12.265 -13.086 20.875 1.00 0.00 C ATOM 321 CG LEU A 21 13.229 -11.917 21.081 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.592 -10.847 21.954 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.533 -12.403 21.697 1.00 0.00 C ATOM 0 H LEU A 21 11.696 -12.790 18.495 1.00 0.00 H new ATOM 0 HA LEU A 21 13.751 -14.207 19.800 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.287 -12.682 20.613 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.151 -13.608 21.825 1.00 0.00 H new ATOM 0 HG LEU A 21 13.451 -11.479 20.108 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.293 -10.023 22.090 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.686 -10.477 21.474 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.340 -11.272 22.925 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.207 -11.558 21.836 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.329 -12.867 22.662 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.999 -13.133 21.035 1.00 0.00 H new ATOM 335 N VAL A 22 10.751 -15.589 19.941 1.00 0.00 N ATOM 336 CA VAL A 22 10.050 -16.838 20.213 1.00 0.00 C ATOM 337 C VAL A 22 10.492 -17.937 19.252 1.00 0.00 C ATOM 338 O VAL A 22 10.770 -19.063 19.665 1.00 0.00 O ATOM 339 CB VAL A 22 8.524 -16.660 20.105 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.813 -17.981 20.361 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.043 -15.590 21.073 1.00 0.00 C ATOM 0 H VAL A 22 10.154 -14.838 19.595 1.00 0.00 H new ATOM 0 HA VAL A 22 10.303 -17.128 21.233 1.00 0.00 H new ATOM 0 HB VAL A 22 8.284 -16.336 19.092 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.736 -17.836 20.281 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.136 -18.717 19.625 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.057 -18.338 21.362 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.963 -15.477 20.983 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.294 -15.882 22.093 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.527 -14.642 20.838 1.00 0.00 H new ATOM 351 N VAL A 23 10.555 -17.602 17.967 1.00 0.00 N ATOM 352 CA VAL A 23 10.964 -18.559 16.947 1.00 0.00 C ATOM 353 C VAL A 23 12.327 -19.160 17.272 1.00 0.00 C ATOM 354 O VAL A 23 12.492 -20.380 17.291 1.00 0.00 O ATOM 355 CB VAL A 23 11.023 -17.904 15.554 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.276 -18.952 14.481 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.740 -17.138 15.271 1.00 0.00 C ATOM 0 H VAL A 23 10.328 -16.675 17.608 1.00 0.00 H new ATOM 0 HA VAL A 23 10.214 -19.350 16.937 1.00 0.00 H new ATOM 0 HB VAL A 23 11.852 -17.197 15.539 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.314 -18.470 13.504 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.225 -19.452 14.677 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.470 -19.686 14.492 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.799 -16.682 14.283 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.893 -17.823 15.304 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.608 -16.360 16.023 1.00 0.00 H new ATOM 367 N LEU A 24 13.302 -18.295 17.529 1.00 0.00 N ATOM 368 CA LEU A 24 14.653 -18.739 17.855 1.00 0.00 C ATOM 369 C LEU A 24 14.685 -19.436 19.211 1.00 0.00 C ATOM 370 O LEU A 24 15.547 -20.276 19.470 1.00 0.00 O ATOM 371 CB LEU A 24 15.616 -17.550 17.857 1.00 0.00 C ATOM 372 CG LEU A 24 16.853 -17.687 16.970 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.866 -16.605 15.901 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.121 -17.626 17.809 1.00 0.00 C ATOM 0 H LEU A 24 13.182 -17.282 17.518 1.00 0.00 H new ATOM 0 HA LEU A 24 14.968 -19.452 17.093 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.066 -16.662 17.545 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.946 -17.377 18.881 1.00 0.00 H new ATOM 0 HG LEU A 24 16.816 -18.657 16.475 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.754 -16.719 15.279 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.974 -16.696 15.281 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.879 -15.624 16.376 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.991 -17.725 17.161 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.165 -16.671 18.332 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.116 -18.438 18.536 1.00 0.00 H new ATOM 386 N TYR A 25 13.737 -19.084 20.074 1.00 0.00 N ATOM 387 CA TYR A 25 13.657 -19.676 21.404 1.00 0.00 C ATOM 388 C TYR A 25 13.209 -21.132 21.326 1.00 0.00 C ATOM 389 O TYR A 25 13.821 -22.015 21.929 1.00 0.00 O ATOM 390 CB TYR A 25 12.689 -18.879 22.281 1.00 0.00 C ATOM 391 CG TYR A 25 12.622 -19.371 23.709 1.00 0.00 C ATOM 392 CD1 TYR A 25 11.736 -20.376 24.078 1.00 0.00 C ATOM 393 CD2 TYR A 25 13.445 -18.832 24.690 1.00 0.00 C ATOM 394 CE1 TYR A 25 11.670 -20.828 25.382 1.00 0.00 C ATOM 395 CE2 TYR A 25 13.388 -19.278 25.996 1.00 0.00 C ATOM 396 CZ TYR A 25 12.498 -20.276 26.337 1.00 0.00 C ATOM 397 OH TYR A 25 12.437 -20.724 27.636 1.00 0.00 O ATOM 0 H TYR A 25 13.014 -18.392 19.876 1.00 0.00 H new ATOM 0 HA TYR A 25 14.651 -19.644 21.849 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.990 -17.831 22.280 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.692 -18.925 21.842 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.087 -20.811 23.332 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.142 -18.050 24.427 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.974 -21.609 25.652 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.036 -18.848 26.746 1.00 0.00 H new ATOM 0 HH TYR A 25 13.086 -20.233 28.182 1.00 0.00 H new ATOM 407 N HIS A 26 12.137 -21.376 20.579 1.00 0.00 N ATOM 408 CA HIS A 26 11.606 -22.725 20.420 1.00 0.00 C ATOM 409 C HIS A 26 12.595 -23.613 19.671 1.00 0.00 C ATOM 410 O HIS A 26 12.803 -24.771 20.033 1.00 0.00 O ATOM 411 CB HIS A 26 10.272 -22.687 19.675 1.00 0.00 C ATOM 412 CG HIS A 26 9.080 -22.678 20.582 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.134 -21.675 20.572 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.682 -23.560 21.530 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.206 -21.939 21.476 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.515 -23.077 22.070 1.00 0.00 N ATOM 0 H HIS A 26 11.619 -20.657 20.074 1.00 0.00 H new ATOM 0 HA HIS A 26 11.447 -23.145 21.413 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.244 -21.800 19.042 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.209 -23.552 19.014 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.188 -24.473 21.809 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.342 -21.328 21.692 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.975 -23.525 22.810 1.00 0.00 H new ATOM 424 N TYR A 27 13.202 -23.063 18.625 1.00 0.00 N ATOM 425 CA TYR A 27 14.166 -23.806 17.822 1.00 0.00 C ATOM 426 C TYR A 27 15.376 -24.208 18.660 1.00 0.00 C ATOM 427 O TYR A 27 15.721 -25.387 18.748 1.00 0.00 O ATOM 428 CB TYR A 27 14.617 -22.969 16.624 1.00 0.00 C ATOM 429 CG TYR A 27 15.855 -23.505 15.942 1.00 0.00 C ATOM 430 CD1 TYR A 27 17.123 -23.099 16.341 1.00 0.00 C ATOM 431 CD2 TYR A 27 15.758 -24.419 14.900 1.00 0.00 C ATOM 432 CE1 TYR A 27 18.257 -23.586 15.720 1.00 0.00 C ATOM 433 CE2 TYR A 27 16.886 -24.912 14.274 1.00 0.00 C ATOM 434 CZ TYR A 27 18.133 -24.492 14.688 1.00 0.00 C ATOM 435 OH TYR A 27 19.261 -24.980 14.068 1.00 0.00 O ATOM 0 H TYR A 27 13.043 -22.105 18.313 1.00 0.00 H new ATOM 0 HA TYR A 27 13.679 -24.712 17.461 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.805 -22.921 15.899 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.808 -21.949 16.956 1.00 0.00 H new ATOM 0 HD1 TYR A 27 17.224 -22.391 17.150 1.00 0.00 H new ATOM 0 HD2 TYR A 27 14.783 -24.750 14.574 1.00 0.00 H new ATOM 0 HE1 TYR A 27 19.235 -23.259 16.041 1.00 0.00 H new ATOM 0 HE2 TYR A 27 16.792 -25.622 13.465 1.00 0.00 H new ATOM 0 HH TYR A 27 19.001 -25.609 13.363 1.00 0.00 H new ATOM 445 N VAL A 28 16.018 -23.219 19.274 1.00 0.00 N ATOM 446 CA VAL A 28 17.189 -23.468 20.107 1.00 0.00 C ATOM 447 C VAL A 28 16.839 -24.357 21.295 1.00 0.00 C ATOM 448 O VAL A 28 17.618 -25.228 21.682 1.00 0.00 O ATOM 449 CB VAL A 28 17.798 -22.153 20.626 1.00 0.00 C ATOM 450 CG1 VAL A 28 18.933 -22.437 21.598 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.281 -21.295 19.465 1.00 0.00 C ATOM 0 H VAL A 28 15.747 -22.238 19.210 1.00 0.00 H new ATOM 0 HA VAL A 28 17.921 -23.976 19.480 1.00 0.00 H new ATOM 0 HB VAL A 28 17.025 -21.600 21.160 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.351 -21.496 21.954 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.553 -23.009 22.445 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.710 -23.011 21.093 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.709 -20.369 19.850 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.040 -21.839 18.902 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.441 -21.062 18.811 1.00 0.00 H new ATOM 461 N ALA A 29 15.662 -24.132 21.870 1.00 0.00 N ATOM 462 CA ALA A 29 15.208 -24.914 23.013 1.00 0.00 C ATOM 463 C ALA A 29 15.005 -26.376 22.632 1.00 0.00 C ATOM 464 O ALA A 29 15.226 -27.276 23.442 1.00 0.00 O ATOM 465 CB ALA A 29 13.920 -24.329 23.574 1.00 0.00 C ATOM 0 H ALA A 29 15.006 -23.414 21.563 1.00 0.00 H new ATOM 0 HA ALA A 29 15.980 -24.870 23.782 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.592 -24.923 24.427 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.096 -23.302 23.893 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.148 -24.343 22.804 1.00 0.00 H new ATOM 471 N VAL A 30 14.583 -26.607 21.392 1.00 0.00 N ATOM 472 CA VAL A 30 14.350 -27.961 20.903 1.00 0.00 C ATOM 473 C VAL A 30 15.628 -28.565 20.332 1.00 0.00 C ATOM 474 O VAL A 30 15.775 -29.785 20.269 1.00 0.00 O ATOM 475 CB VAL A 30 13.254 -27.986 19.822 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.107 -29.386 19.244 1.00 0.00 C ATOM 477 CG2 VAL A 30 11.932 -27.494 20.392 1.00 0.00 C ATOM 0 H VAL A 30 14.396 -25.874 20.708 1.00 0.00 H new ATOM 0 HA VAL A 30 14.021 -28.555 21.756 1.00 0.00 H new ATOM 0 HB VAL A 30 13.548 -27.314 19.015 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.328 -29.385 18.482 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.052 -29.696 18.797 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.836 -30.081 20.039 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.169 -27.518 19.614 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.629 -28.138 21.218 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.049 -26.472 20.753 1.00 0.00 H new ATOM 487 N ASN A 31 16.549 -27.703 19.916 1.00 0.00 N ATOM 488 CA ASN A 31 17.816 -28.152 19.348 1.00 0.00 C ATOM 489 C ASN A 31 18.866 -28.335 20.440 1.00 0.00 C ATOM 490 O ASN A 31 19.848 -29.053 20.256 1.00 0.00 O ATOM 491 CB ASN A 31 18.316 -27.149 18.307 1.00 0.00 C ATOM 492 CG ASN A 31 18.145 -27.656 16.888 1.00 0.00 C ATOM 493 OD1 ASN A 31 18.971 -28.418 16.386 1.00 0.00 O ATOM 494 ND2 ASN A 31 17.070 -27.233 16.234 1.00 0.00 N ATOM 0 H ASN A 31 16.443 -26.690 19.961 1.00 0.00 H new ATOM 0 HA ASN A 31 17.649 -29.114 18.864 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.775 -26.210 18.422 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.369 -26.935 18.489 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.903 -27.540 15.276 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.411 -26.601 16.690 1.00 0.00 H new ATOM 501 N ASN A 32 18.652 -27.680 21.576 1.00 0.00 N ATOM 502 CA ASN A 32 19.580 -27.770 22.697 1.00 0.00 C ATOM 503 C ASN A 32 18.992 -28.616 23.823 1.00 0.00 C ATOM 504 O ASN A 32 17.909 -28.339 24.340 1.00 0.00 O ATOM 505 CB ASN A 32 19.920 -26.373 23.219 1.00 0.00 C ATOM 506 CG ASN A 32 20.829 -25.609 22.274 1.00 0.00 C ATOM 507 OD1 ASN A 32 21.887 -25.123 22.672 1.00 0.00 O ATOM 508 ND2 ASN A 32 20.417 -25.500 21.016 1.00 0.00 N ATOM 0 H ASN A 32 17.844 -27.081 21.745 1.00 0.00 H new ATOM 0 HA ASN A 32 20.492 -28.250 22.343 1.00 0.00 H new ATOM 0 HB2 ASN A 32 18.999 -25.809 23.368 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.402 -26.459 24.193 1.00 0.00 H new ATOM 0 HD21 ASN A 32 20.986 -24.997 20.335 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.532 -25.920 20.731 1.00 0.00 H new