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= -0.0242 X(o=-0.024,f=-0.024) USER MOD Single : A 12 ASN : amide:sc= -0.0788 X(o=-0.079,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 71:sc= 0.864 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.779 K(o=-0.78,f=-0.13) USER MOD Single : A 32 ASN : amide:sc= -1.67! K(o=-1.7!,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.384 3.731 3.207 1.00 0.00 N ATOM 64 CA VAL A 5 4.858 2.359 3.345 1.00 0.00 C ATOM 65 C VAL A 5 6.066 2.285 4.272 1.00 0.00 C ATOM 66 O VAL A 5 6.440 1.208 4.733 1.00 0.00 O ATOM 67 CB VAL A 5 5.235 1.756 1.979 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.556 0.276 2.119 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.115 1.974 0.973 1.00 0.00 C ATOM 0 HA VAL A 5 4.039 1.783 3.775 1.00 0.00 H new ATOM 0 HB VAL A 5 6.127 2.264 1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.820 -0.133 1.144 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.394 0.149 2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.685 -0.250 2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.399 1.542 0.013 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.205 1.494 1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.938 3.043 0.851 1.00 0.00 H new ATOM 79 N GLN A 6 6.671 3.438 4.539 1.00 0.00 N ATOM 80 CA GLN A 6 7.837 3.503 5.412 1.00 0.00 C ATOM 81 C GLN A 6 7.480 3.076 6.831 1.00 0.00 C ATOM 82 O GLN A 6 8.210 2.310 7.463 1.00 0.00 O ATOM 83 CB GLN A 6 8.413 4.920 5.423 1.00 0.00 C ATOM 84 CG GLN A 6 8.485 5.559 4.045 1.00 0.00 C ATOM 85 CD GLN A 6 9.161 4.667 3.023 1.00 0.00 C ATOM 86 OE1 GLN A 6 8.548 4.258 2.036 1.00 0.00 O ATOM 87 NE2 GLN A 6 10.432 4.361 3.253 1.00 0.00 N ATOM 0 H GLN A 6 6.373 4.339 4.164 1.00 0.00 H new ATOM 0 HA GLN A 6 8.588 2.815 5.024 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.802 5.546 6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.414 4.893 5.854 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.477 5.795 3.705 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.027 6.502 4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.901 4.722 4.084 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.939 3.765 2.599 1.00 0.00 H new ATOM 96 N LEU A 7 6.354 3.574 7.328 1.00 0.00 N ATOM 97 CA LEU A 7 5.899 3.244 8.674 1.00 0.00 C ATOM 98 C LEU A 7 5.801 1.733 8.861 1.00 0.00 C ATOM 99 O LEU A 7 6.030 1.217 9.954 1.00 0.00 O ATOM 100 CB LEU A 7 4.542 3.893 8.949 1.00 0.00 C ATOM 101 CG LEU A 7 3.819 3.428 10.214 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.617 4.592 11.172 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.484 2.788 9.861 1.00 0.00 C ATOM 0 H LEU A 7 5.739 4.208 6.819 1.00 0.00 H new ATOM 0 HA LEU A 7 6.630 3.632 9.383 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.684 4.972 9.012 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.892 3.706 8.094 1.00 0.00 H new ATOM 0 HG LEU A 7 4.438 2.680 10.709 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.101 4.242 12.066 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.586 5.006 11.451 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.019 5.363 10.687 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.984 2.463 10.773 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.858 3.514 9.343 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.653 1.927 9.214 1.00 0.00 H new ATOM 115 N ALA A 8 5.460 1.031 7.785 1.00 0.00 N ATOM 116 CA ALA A 8 5.335 -0.421 7.829 1.00 0.00 C ATOM 117 C ALA A 8 6.584 -1.061 8.426 1.00 0.00 C ATOM 118 O ALA A 8 6.499 -2.063 9.138 1.00 0.00 O ATOM 119 CB ALA A 8 5.074 -0.970 6.434 1.00 0.00 C ATOM 0 H ALA A 8 5.266 1.444 6.873 1.00 0.00 H new ATOM 0 HA ALA A 8 4.489 -0.670 8.470 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.983 -2.055 6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.150 -0.545 6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.902 -0.704 5.777 1.00 0.00 H new ATOM 125 N ILE A 9 7.741 -0.478 8.133 1.00 0.00 N ATOM 126 CA ILE A 9 9.006 -0.992 8.642 1.00 0.00 C ATOM 127 C ILE A 9 9.095 -0.832 10.155 1.00 0.00 C ATOM 128 O ILE A 9 9.747 -1.624 10.837 1.00 0.00 O ATOM 129 CB ILE A 9 10.206 -0.280 7.990 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.093 -0.334 6.465 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.511 -0.910 8.452 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.205 0.400 5.750 1.00 0.00 C ATOM 0 H ILE A 9 7.829 0.351 7.545 1.00 0.00 H new ATOM 0 HA ILE A 9 9.041 -2.052 8.388 1.00 0.00 H new ATOM 0 HB ILE A 9 10.200 0.765 8.299 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.093 -1.376 6.146 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.136 0.092 6.164 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.350 -0.396 7.982 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.593 -0.824 9.535 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.527 -1.963 8.170 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.060 0.319 4.673 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.193 1.451 6.040 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.165 -0.040 6.021 1.00 0.00 H new ATOM 144 N PHE A 10 8.434 0.196 10.676 1.00 0.00 N ATOM 145 CA PHE A 10 8.438 0.460 12.111 1.00 0.00 C ATOM 146 C PHE A 10 7.407 -0.409 12.826 1.00 0.00 C ATOM 147 O PHE A 10 7.575 -0.753 13.995 1.00 0.00 O ATOM 148 CB PHE A 10 8.150 1.938 12.379 1.00 0.00 C ATOM 149 CG PHE A 10 8.299 2.325 13.823 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.505 2.146 14.481 1.00 0.00 C ATOM 151 CD2 PHE A 10 7.233 2.868 14.522 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.646 2.501 15.809 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.368 3.226 15.851 1.00 0.00 C ATOM 154 CZ PHE A 10 8.576 3.041 16.495 1.00 0.00 C ATOM 0 H PHE A 10 7.889 0.860 10.127 1.00 0.00 H new ATOM 0 HA PHE A 10 9.427 0.214 12.499 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.824 2.547 11.776 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.136 2.167 12.052 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.345 1.724 13.950 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.286 3.013 14.023 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.592 2.356 16.310 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.530 3.650 16.385 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.683 3.318 17.533 1.00 0.00 H new ATOM 164 N ALA A 11 6.341 -0.759 12.114 1.00 0.00 N ATOM 165 CA ALA A 11 5.284 -1.588 12.679 1.00 0.00 C ATOM 166 C ALA A 11 5.648 -3.067 12.605 1.00 0.00 C ATOM 167 O ALA A 11 5.422 -3.820 13.552 1.00 0.00 O ATOM 168 CB ALA A 11 3.969 -1.330 11.959 1.00 0.00 C ATOM 0 H ALA A 11 6.187 -0.481 11.145 1.00 0.00 H new ATOM 0 HA ALA A 11 5.169 -1.321 13.729 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.188 -1.956 12.391 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.694 -0.281 12.068 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.081 -1.568 10.901 1.00 0.00 H new ATOM 174 N ASN A 12 6.212 -3.477 11.474 1.00 0.00 N ATOM 175 CA ASN A 12 6.606 -4.868 11.276 1.00 0.00 C ATOM 176 C ASN A 12 7.712 -5.263 12.251 1.00 0.00 C ATOM 177 O ASN A 12 7.744 -6.390 12.745 1.00 0.00 O ATOM 178 CB ASN A 12 7.077 -5.086 9.837 1.00 0.00 C ATOM 179 CG ASN A 12 6.606 -6.411 9.270 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.413 -7.277 8.932 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.292 -6.575 9.162 1.00 0.00 N ATOM 0 H ASN A 12 6.407 -2.866 10.680 1.00 0.00 H new ATOM 0 HA ASN A 12 5.737 -5.497 11.466 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.709 -4.274 9.210 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.166 -5.046 9.804 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.916 -7.446 8.787 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.659 -5.830 9.455 1.00 0.00 H new ATOM 188 N MET A 13 8.616 -4.328 12.522 1.00 0.00 N ATOM 189 CA MET A 13 9.722 -4.579 13.439 1.00 0.00 C ATOM 190 C MET A 13 9.233 -4.624 14.883 1.00 0.00 C ATOM 191 O MET A 13 9.756 -5.378 15.704 1.00 0.00 O ATOM 192 CB MET A 13 10.795 -3.498 13.285 1.00 0.00 C ATOM 193 CG MET A 13 11.687 -3.349 14.507 1.00 0.00 C ATOM 194 SD MET A 13 13.029 -2.174 14.249 1.00 0.00 S ATOM 195 CE MET A 13 14.243 -3.217 13.446 1.00 0.00 C ATOM 0 H MET A 13 8.605 -3.390 12.120 1.00 0.00 H new ATOM 0 HA MET A 13 10.154 -5.549 13.191 1.00 0.00 H new ATOM 0 HB2 MET A 13 11.415 -3.733 12.420 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.311 -2.543 13.080 1.00 0.00 H new ATOM 0 HG2 MET A 13 11.084 -3.025 15.355 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.106 -4.321 14.767 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.135 -2.631 13.222 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.508 -4.042 14.107 1.00 0.00 H new ATOM 0 HE3 MET A 13 13.827 -3.613 12.520 1.00 0.00 H new ATOM 205 N LEU A 14 8.226 -3.812 15.187 1.00 0.00 N ATOM 206 CA LEU A 14 7.665 -3.759 16.533 1.00 0.00 C ATOM 207 C LEU A 14 7.088 -5.112 16.936 1.00 0.00 C ATOM 208 O LEU A 14 6.872 -5.379 18.117 1.00 0.00 O ATOM 209 CB LEU A 14 6.580 -2.684 16.612 1.00 0.00 C ATOM 210 CG LEU A 14 6.548 -1.856 17.897 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.422 -0.619 17.756 1.00 0.00 C ATOM 212 CD2 LEU A 14 5.119 -1.464 18.244 1.00 0.00 C ATOM 0 H LEU A 14 7.781 -3.181 14.520 1.00 0.00 H new ATOM 0 HA LEU A 14 8.468 -3.507 17.226 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.707 -2.005 15.769 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.610 -3.166 16.490 1.00 0.00 H new ATOM 0 HG LEU A 14 6.944 -2.466 18.709 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.387 -0.042 18.680 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.450 -0.921 17.555 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.056 -0.007 16.932 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.116 -0.875 19.161 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.697 -0.873 17.432 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.520 -2.363 18.388 1.00 0.00 H new ATOM 224 N GLY A 15 6.842 -5.964 15.945 1.00 0.00 N ATOM 225 CA GLY A 15 6.294 -7.280 16.216 1.00 0.00 C ATOM 226 C GLY A 15 7.291 -8.390 15.945 1.00 0.00 C ATOM 227 O GLY A 15 7.359 -9.368 16.690 1.00 0.00 O ATOM 0 H GLY A 15 7.013 -5.766 14.959 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.974 -7.330 17.257 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.407 -7.434 15.602 1.00 0.00 H new ATOM 231 N VAL A 16 8.064 -8.240 14.875 1.00 0.00 N ATOM 232 CA VAL A 16 9.061 -9.238 14.506 1.00 0.00 C ATOM 233 C VAL A 16 9.986 -9.550 15.678 1.00 0.00 C ATOM 234 O VAL A 16 10.587 -10.622 15.739 1.00 0.00 O ATOM 235 CB VAL A 16 9.908 -8.770 13.308 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.163 -9.620 13.177 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.088 -8.813 12.028 1.00 0.00 C ATOM 0 H VAL A 16 8.019 -7.437 14.248 1.00 0.00 H new ATOM 0 HA VAL A 16 8.517 -10.140 14.226 1.00 0.00 H new ATOM 0 HB VAL A 16 10.214 -7.738 13.482 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.749 -9.275 12.325 1.00 0.00 H new ATOM 0 HG12 VAL A 16 11.758 -9.533 14.086 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.882 -10.662 13.026 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.702 -8.479 11.191 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.751 -9.833 11.846 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.223 -8.157 12.128 1.00 0.00 H new ATOM 247 N SER A 17 10.094 -8.605 16.607 1.00 0.00 N ATOM 248 CA SER A 17 10.948 -8.777 17.776 1.00 0.00 C ATOM 249 C SER A 17 10.446 -9.920 18.653 1.00 0.00 C ATOM 250 O SER A 17 11.143 -10.915 18.857 1.00 0.00 O ATOM 251 CB SER A 17 11.003 -7.482 18.588 1.00 0.00 C ATOM 252 OG SER A 17 11.381 -6.385 17.775 1.00 0.00 O ATOM 0 H SER A 17 9.601 -7.713 16.572 1.00 0.00 H new ATOM 0 HA SER A 17 11.952 -9.023 17.429 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.028 -7.288 19.035 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.713 -7.593 19.407 1.00 0.00 H new ATOM 0 HG SER A 17 10.648 -6.163 17.164 1.00 0.00 H new ATOM 258 N LEU A 18 9.231 -9.771 19.169 1.00 0.00 N ATOM 259 CA LEU A 18 8.633 -10.790 20.024 1.00 0.00 C ATOM 260 C LEU A 18 8.445 -12.099 19.263 1.00 0.00 C ATOM 261 O LEU A 18 8.356 -13.170 19.863 1.00 0.00 O ATOM 262 CB LEU A 18 7.287 -10.304 20.565 1.00 0.00 C ATOM 263 CG LEU A 18 7.238 -8.850 21.036 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.880 -8.530 21.640 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.348 -8.577 22.040 1.00 0.00 C ATOM 0 H LEU A 18 8.641 -8.954 19.010 1.00 0.00 H new ATOM 0 HA LEU A 18 9.310 -10.971 20.859 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.536 -10.438 19.787 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.001 -10.945 21.399 1.00 0.00 H new ATOM 0 HG LEU A 18 7.390 -8.203 20.172 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.864 -7.491 21.969 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.103 -8.685 20.891 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.698 -9.184 22.493 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.298 -7.538 22.364 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.228 -9.232 22.903 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.315 -8.765 21.573 1.00 0.00 H new ATOM 277 N PHE A 19 8.389 -12.004 17.939 1.00 0.00 N ATOM 278 CA PHE A 19 8.214 -13.180 17.095 1.00 0.00 C ATOM 279 C PHE A 19 9.531 -13.933 16.931 1.00 0.00 C ATOM 280 O PHE A 19 9.674 -15.066 17.393 1.00 0.00 O ATOM 281 CB PHE A 19 7.671 -12.774 15.723 1.00 0.00 C ATOM 282 CG PHE A 19 7.376 -13.941 14.826 1.00 0.00 C ATOM 283 CD1 PHE A 19 6.970 -15.155 15.356 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.505 -13.825 13.451 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.698 -16.231 14.533 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.234 -14.898 12.622 1.00 0.00 C ATOM 287 CZ PHE A 19 6.830 -16.102 13.164 1.00 0.00 C ATOM 0 H PHE A 19 8.462 -11.125 17.427 1.00 0.00 H new ATOM 0 HA PHE A 19 7.496 -13.841 17.581 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.760 -12.192 15.860 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.395 -12.123 15.233 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.865 -15.262 16.426 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.821 -12.886 13.022 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.383 -17.172 14.959 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.338 -14.794 11.552 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.618 -16.942 12.519 1.00 0.00 H new ATOM 297 N LEU A 20 10.490 -13.296 16.269 1.00 0.00 N ATOM 298 CA LEU A 20 11.797 -13.904 16.042 1.00 0.00 C ATOM 299 C LEU A 20 12.379 -14.444 17.345 1.00 0.00 C ATOM 300 O LEU A 20 13.033 -15.488 17.359 1.00 0.00 O ATOM 301 CB LEU A 20 12.756 -12.885 15.425 1.00 0.00 C ATOM 302 CG LEU A 20 13.360 -11.863 16.389 1.00 0.00 C ATOM 303 CD1 LEU A 20 14.651 -12.394 16.991 1.00 0.00 C ATOM 304 CD2 LEU A 20 13.605 -10.540 15.678 1.00 0.00 C ATOM 0 H LEU A 20 10.388 -12.359 15.880 1.00 0.00 H new ATOM 0 HA LEU A 20 11.668 -14.736 15.350 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.570 -13.427 14.944 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.226 -12.345 14.640 1.00 0.00 H new ATOM 0 HG LEU A 20 12.650 -11.692 17.198 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.066 -11.653 17.674 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.446 -13.315 17.536 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.368 -12.595 16.195 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.035 -9.824 16.379 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.295 -10.695 14.849 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.661 -10.152 15.297 1.00 0.00 H new ATOM 316 N LEU A 21 12.136 -13.729 18.437 1.00 0.00 N ATOM 317 CA LEU A 21 12.635 -14.137 19.746 1.00 0.00 C ATOM 318 C LEU A 21 12.074 -15.499 20.142 1.00 0.00 C ATOM 319 O LEU A 21 12.817 -16.398 20.535 1.00 0.00 O ATOM 320 CB LEU A 21 12.265 -13.094 20.802 1.00 0.00 C ATOM 321 CG LEU A 21 13.366 -12.103 21.180 1.00 0.00 C ATOM 322 CD1 LEU A 21 13.795 -11.293 19.967 1.00 0.00 C ATOM 323 CD2 LEU A 21 12.895 -11.183 22.298 1.00 0.00 C ATOM 0 H LEU A 21 11.596 -12.863 18.443 1.00 0.00 H new ATOM 0 HA LEU A 21 13.721 -14.215 19.686 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.405 -12.530 20.441 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.948 -13.616 21.705 1.00 0.00 H new ATOM 0 HG LEU A 21 14.228 -12.666 21.538 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.579 -10.593 20.256 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.174 -11.965 19.196 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.940 -10.740 19.578 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.691 -10.484 22.554 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.018 -10.627 21.967 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.638 -11.778 23.175 1.00 0.00 H new ATOM 335 N VAL A 22 10.757 -15.645 20.033 1.00 0.00 N ATOM 336 CA VAL A 22 10.096 -16.899 20.376 1.00 0.00 C ATOM 337 C VAL A 22 10.496 -18.012 19.413 1.00 0.00 C ATOM 338 O VAL A 22 10.802 -19.129 19.831 1.00 0.00 O ATOM 339 CB VAL A 22 8.564 -16.748 20.361 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.893 -18.070 20.703 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.127 -15.655 21.324 1.00 0.00 C ATOM 0 H VAL A 22 10.127 -14.911 19.710 1.00 0.00 H new ATOM 0 HA VAL A 22 10.418 -17.161 21.384 1.00 0.00 H new ATOM 0 HB VAL A 22 8.255 -16.460 19.356 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.810 -17.943 20.687 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.181 -18.824 19.971 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.206 -18.391 21.696 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.041 -15.562 21.300 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.447 -15.910 22.334 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.579 -14.708 21.029 1.00 0.00 H new ATOM 351 N VAL A 23 10.491 -17.700 18.121 1.00 0.00 N ATOM 352 CA VAL A 23 10.854 -18.673 17.098 1.00 0.00 C ATOM 353 C VAL A 23 12.243 -19.248 17.355 1.00 0.00 C ATOM 354 O VAL A 23 12.427 -20.465 17.387 1.00 0.00 O ATOM 355 CB VAL A 23 10.822 -18.047 15.691 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.015 -19.116 14.627 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.518 -17.294 15.473 1.00 0.00 C ATOM 0 H VAL A 23 10.239 -16.781 17.758 1.00 0.00 H new ATOM 0 HA VAL A 23 10.117 -19.474 17.148 1.00 0.00 H new ATOM 0 HB VAL A 23 11.644 -17.335 15.609 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.990 -18.655 13.639 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.977 -19.606 14.774 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.217 -19.854 14.704 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.512 -16.858 14.474 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.679 -17.983 15.573 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.427 -16.501 16.215 1.00 0.00 H new ATOM 367 N LEU A 24 13.218 -18.365 17.539 1.00 0.00 N ATOM 368 CA LEU A 24 14.592 -18.784 17.794 1.00 0.00 C ATOM 369 C LEU A 24 14.715 -19.440 19.165 1.00 0.00 C ATOM 370 O LEU A 24 15.619 -20.242 19.402 1.00 0.00 O ATOM 371 CB LEU A 24 15.537 -17.585 17.703 1.00 0.00 C ATOM 372 CG LEU A 24 16.696 -17.717 16.715 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.575 -16.681 15.608 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.029 -17.577 17.435 1.00 0.00 C ATOM 0 H LEU A 24 13.083 -17.354 17.516 1.00 0.00 H new ATOM 0 HA LEU A 24 14.870 -19.516 17.035 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.952 -16.707 17.430 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.950 -17.398 18.694 1.00 0.00 H new ATOM 0 HG LEU A 24 16.652 -18.708 16.263 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.409 -16.790 14.914 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.637 -16.828 15.073 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.593 -15.681 16.042 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.843 -17.674 16.716 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.083 -16.600 17.915 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.118 -18.357 18.191 1.00 0.00 H new ATOM 386 N TYR A 25 13.800 -19.096 20.064 1.00 0.00 N ATOM 387 CA TYR A 25 13.806 -19.652 21.412 1.00 0.00 C ATOM 388 C TYR A 25 13.376 -21.116 21.400 1.00 0.00 C ATOM 389 O TYR A 25 14.033 -21.973 21.992 1.00 0.00 O ATOM 390 CB TYR A 25 12.879 -18.845 22.323 1.00 0.00 C ATOM 391 CG TYR A 25 12.885 -19.313 23.761 1.00 0.00 C ATOM 392 CD1 TYR A 25 14.049 -19.789 24.352 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.727 -19.281 24.528 1.00 0.00 C ATOM 394 CE1 TYR A 25 14.059 -20.219 25.665 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.728 -19.707 25.842 1.00 0.00 C ATOM 396 CZ TYR A 25 12.897 -20.175 26.406 1.00 0.00 C ATOM 397 OH TYR A 25 12.902 -20.602 27.714 1.00 0.00 O ATOM 0 H TYR A 25 13.045 -18.435 19.884 1.00 0.00 H new ATOM 0 HA TYR A 25 14.824 -19.594 21.797 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.174 -17.796 22.290 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.862 -18.903 21.935 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.961 -19.823 23.775 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.810 -18.917 24.089 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.972 -20.588 26.109 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.819 -19.674 26.424 1.00 0.00 H new ATOM 0 HH TYR A 25 12.004 -20.504 28.094 1.00 0.00 H new ATOM 407 N HIS A 26 12.268 -21.395 20.720 1.00 0.00 N ATOM 408 CA HIS A 26 11.750 -22.755 20.629 1.00 0.00 C ATOM 409 C HIS A 26 12.705 -23.649 19.843 1.00 0.00 C ATOM 410 O HIS A 26 12.949 -24.795 20.220 1.00 0.00 O ATOM 411 CB HIS A 26 10.372 -22.755 19.966 1.00 0.00 C ATOM 412 CG HIS A 26 9.251 -23.051 20.915 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.797 -22.145 21.850 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.491 -24.161 21.068 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.807 -22.685 22.539 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.601 -23.908 22.084 1.00 0.00 N ATOM 0 H HIS A 26 11.712 -20.698 20.225 1.00 0.00 H new ATOM 0 HA HIS A 26 11.659 -23.151 21.640 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.200 -21.782 19.505 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.363 -23.494 19.165 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.570 -25.075 20.498 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.259 -22.208 23.338 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.896 -24.559 22.430 1.00 0.00 H new ATOM 424 N TYR A 27 13.240 -23.117 18.750 1.00 0.00 N ATOM 425 CA TYR A 27 14.165 -23.867 17.909 1.00 0.00 C ATOM 426 C TYR A 27 15.430 -24.231 18.681 1.00 0.00 C ATOM 427 O TYR A 27 15.799 -25.402 18.777 1.00 0.00 O ATOM 428 CB TYR A 27 14.529 -23.056 16.665 1.00 0.00 C ATOM 429 CG TYR A 27 15.731 -23.594 15.921 1.00 0.00 C ATOM 430 CD1 TYR A 27 17.015 -23.161 16.230 1.00 0.00 C ATOM 431 CD2 TYR A 27 15.583 -24.536 14.911 1.00 0.00 C ATOM 432 CE1 TYR A 27 18.115 -23.649 15.553 1.00 0.00 C ATOM 433 CE2 TYR A 27 16.678 -25.031 14.229 1.00 0.00 C ATOM 434 CZ TYR A 27 17.942 -24.584 14.554 1.00 0.00 C ATOM 435 OH TYR A 27 19.036 -25.074 13.878 1.00 0.00 O ATOM 0 H TYR A 27 13.049 -22.169 18.426 1.00 0.00 H new ATOM 0 HA TYR A 27 13.671 -24.788 17.601 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.673 -23.038 15.990 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.726 -22.025 16.959 1.00 0.00 H new ATOM 0 HD1 TYR A 27 17.155 -22.430 17.013 1.00 0.00 H new ATOM 0 HD2 TYR A 27 14.595 -24.888 14.654 1.00 0.00 H new ATOM 0 HE1 TYR A 27 19.106 -23.300 15.804 1.00 0.00 H new ATOM 0 HE2 TYR A 27 16.545 -25.763 13.446 1.00 0.00 H new ATOM 0 HH TYR A 27 18.741 -25.725 13.207 1.00 0.00 H new ATOM 445 N VAL A 28 16.091 -23.217 19.231 1.00 0.00 N ATOM 446 CA VAL A 28 17.314 -23.428 19.997 1.00 0.00 C ATOM 447 C VAL A 28 17.051 -24.292 21.226 1.00 0.00 C ATOM 448 O VAL A 28 17.866 -25.141 21.585 1.00 0.00 O ATOM 449 CB VAL A 28 17.933 -22.091 20.445 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.130 -22.334 21.352 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.330 -21.256 19.237 1.00 0.00 C ATOM 0 H VAL A 28 15.800 -22.242 19.160 1.00 0.00 H new ATOM 0 HA VAL A 28 18.015 -23.942 19.339 1.00 0.00 H new ATOM 0 HB VAL A 28 17.185 -21.536 21.011 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.554 -21.378 21.658 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.811 -22.889 22.234 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.883 -22.909 20.814 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.766 -20.315 19.573 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.061 -21.802 18.641 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.448 -21.052 18.630 1.00 0.00 H new ATOM 461 N ALA A 29 15.908 -24.068 21.866 1.00 0.00 N ATOM 462 CA ALA A 29 15.536 -24.827 23.053 1.00 0.00 C ATOM 463 C ALA A 29 15.334 -26.301 22.721 1.00 0.00 C ATOM 464 O ALA A 29 15.618 -27.177 23.539 1.00 0.00 O ATOM 465 CB ALA A 29 14.276 -24.247 23.677 1.00 0.00 C ATOM 0 H ALA A 29 15.224 -23.367 21.582 1.00 0.00 H new ATOM 0 HA ALA A 29 16.352 -24.752 23.772 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.010 -24.824 24.563 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.454 -23.210 23.960 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.459 -24.291 22.956 1.00 0.00 H new ATOM 471 N VAL A 30 14.841 -26.570 21.516 1.00 0.00 N ATOM 472 CA VAL A 30 14.601 -27.939 21.076 1.00 0.00 C ATOM 473 C VAL A 30 15.851 -28.539 20.443 1.00 0.00 C ATOM 474 O VAL A 30 16.014 -29.758 20.402 1.00 0.00 O ATOM 475 CB VAL A 30 13.443 -28.007 20.063 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.284 -29.423 19.529 1.00 0.00 C ATOM 477 CG2 VAL A 30 12.150 -27.521 20.700 1.00 0.00 C ATOM 0 H VAL A 30 14.600 -25.857 20.827 1.00 0.00 H new ATOM 0 HA VAL A 30 14.334 -28.515 21.962 1.00 0.00 H new ATOM 0 HB VAL A 30 13.677 -27.352 19.224 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.461 -29.452 18.815 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.205 -29.731 19.034 1.00 0.00 H new ATOM 0 HG13 VAL A 30 13.072 -30.102 20.355 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.342 -27.576 19.970 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.908 -28.149 21.557 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.272 -26.489 21.030 1.00 0.00 H new ATOM 487 N ASN A 31 16.732 -27.675 19.950 1.00 0.00 N ATOM 488 CA ASN A 31 17.969 -28.120 19.318 1.00 0.00 C ATOM 489 C ASN A 31 19.086 -28.260 20.348 1.00 0.00 C ATOM 490 O ASN A 31 20.066 -28.969 20.123 1.00 0.00 O ATOM 491 CB ASN A 31 18.389 -27.137 18.223 1.00 0.00 C ATOM 492 CG ASN A 31 18.142 -27.683 16.830 1.00 0.00 C ATOM 493 OD1 ASN A 31 18.950 -28.446 16.298 1.00 0.00 O ATOM 494 ND2 ASN A 31 17.022 -27.294 16.233 1.00 0.00 N ATOM 0 H ASN A 31 16.612 -26.662 19.976 1.00 0.00 H new ATOM 0 HA ASN A 31 17.788 -29.097 18.870 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.840 -26.203 18.347 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.447 -26.902 18.336 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.801 -27.628 15.295 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.382 -26.661 16.712 1.00 0.00 H new ATOM 501 N ASN A 32 18.930 -27.579 21.478 1.00 0.00 N ATOM 502 CA ASN A 32 19.925 -27.628 22.543 1.00 0.00 C ATOM 503 C ASN A 32 19.420 -28.452 23.723 1.00 0.00 C ATOM 504 O ASN A 32 18.366 -28.178 24.299 1.00 0.00 O ATOM 505 CB ASN A 32 20.274 -26.213 23.008 1.00 0.00 C ATOM 506 CG ASN A 32 21.112 -25.461 21.992 1.00 0.00 C ATOM 507 OD1 ASN A 32 22.186 -24.950 22.313 1.00 0.00 O ATOM 508 ND2 ASN A 32 20.624 -25.389 20.759 1.00 0.00 N ATOM 0 H ASN A 32 18.124 -26.987 21.680 1.00 0.00 H new ATOM 0 HA ASN A 32 20.821 -28.105 22.147 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.355 -25.659 23.198 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.815 -26.267 23.953 1.00 0.00 H new ATOM 0 HD21 ASN A 32 21.143 -24.895 20.033 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.730 -25.827 20.538 1.00 0.00 H new