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= -0.017 X(o=-0.017,f=-0.28) USER MOD Single : A 12 ASN : amide:sc= -0.0617 X(o=-0.062,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 79:sc= 0.117 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=-0.0017) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.757 K(o=-0.76,f=-0.12) USER MOD Single : A 32 ASN : amide:sc= -1.1 K(o=-1.1,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.285 3.855 3.333 1.00 0.00 N ATOM 64 CA VAL A 5 4.744 2.476 3.446 1.00 0.00 C ATOM 65 C VAL A 5 5.975 2.378 4.340 1.00 0.00 C ATOM 66 O VAL A 5 6.345 1.292 4.785 1.00 0.00 O ATOM 67 CB VAL A 5 5.077 1.880 2.065 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.398 0.398 2.185 1.00 0.00 C ATOM 69 CG2 VAL A 5 3.927 2.108 1.096 1.00 0.00 C ATOM 0 HA VAL A 5 3.928 1.907 3.892 1.00 0.00 H new ATOM 0 HB VAL A 5 5.959 2.387 1.673 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.631 -0.005 1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.256 0.264 2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.538 -0.128 2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.179 1.681 0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.027 1.629 1.481 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.750 3.178 0.987 1.00 0.00 H new ATOM 79 N GLN A 6 6.605 3.519 4.597 1.00 0.00 N ATOM 80 CA GLN A 6 7.795 3.561 5.438 1.00 0.00 C ATOM 81 C GLN A 6 7.469 3.132 6.865 1.00 0.00 C ATOM 82 O GLN A 6 8.205 2.354 7.474 1.00 0.00 O ATOM 83 CB GLN A 6 8.394 4.969 5.441 1.00 0.00 C ATOM 84 CG GLN A 6 8.438 5.614 4.065 1.00 0.00 C ATOM 85 CD GLN A 6 9.072 4.716 3.020 1.00 0.00 C ATOM 86 OE1 GLN A 6 8.377 4.036 2.265 1.00 0.00 O ATOM 87 NE2 GLN A 6 10.399 4.710 2.971 1.00 0.00 N ATOM 0 H GLN A 6 6.312 4.426 4.235 1.00 0.00 H new ATOM 0 HA GLN A 6 8.525 2.864 5.026 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.812 5.601 6.111 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.406 4.924 5.844 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.425 5.868 3.754 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.997 6.548 4.123 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.936 5.290 3.616 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.881 4.126 2.288 1.00 0.00 H new ATOM 96 N LEU A 7 6.363 3.645 7.393 1.00 0.00 N ATOM 97 CA LEU A 7 5.940 3.315 8.750 1.00 0.00 C ATOM 98 C LEU A 7 5.821 1.805 8.931 1.00 0.00 C ATOM 99 O LEU A 7 6.071 1.279 10.015 1.00 0.00 O ATOM 100 CB LEU A 7 4.600 3.984 9.064 1.00 0.00 C ATOM 101 CG LEU A 7 3.904 3.524 10.345 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.747 4.686 11.314 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.550 2.908 10.024 1.00 0.00 C ATOM 0 H LEU A 7 5.743 4.290 6.903 1.00 0.00 H new ATOM 0 HA LEU A 7 6.697 3.687 9.441 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.760 5.060 9.128 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.925 3.811 8.226 1.00 0.00 H new ATOM 0 HG LEU A 7 4.524 2.763 10.820 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.250 4.340 12.220 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.730 5.083 11.569 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.149 5.470 10.849 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.069 2.586 10.947 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.923 3.647 9.526 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.688 2.049 9.368 1.00 0.00 H new ATOM 115 N ALA A 8 5.440 1.114 7.862 1.00 0.00 N ATOM 116 CA ALA A 8 5.293 -0.336 7.902 1.00 0.00 C ATOM 117 C ALA A 8 6.546 -1.000 8.462 1.00 0.00 C ATOM 118 O ALA A 8 6.464 -2.003 9.171 1.00 0.00 O ATOM 119 CB ALA A 8 4.985 -0.874 6.513 1.00 0.00 C ATOM 0 H ALA A 8 5.227 1.535 6.957 1.00 0.00 H new ATOM 0 HA ALA A 8 4.461 -0.573 8.565 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.878 -1.958 6.558 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.057 -0.432 6.149 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.799 -0.618 5.835 1.00 0.00 H new ATOM 125 N ILE A 9 7.704 -0.434 8.140 1.00 0.00 N ATOM 126 CA ILE A 9 8.974 -0.971 8.612 1.00 0.00 C ATOM 127 C ILE A 9 9.107 -0.821 10.124 1.00 0.00 C ATOM 128 O ILE A 9 9.763 -1.627 10.784 1.00 0.00 O ATOM 129 CB ILE A 9 10.168 -0.275 7.932 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.028 -0.346 6.410 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.476 -0.910 8.379 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.040 0.500 5.670 1.00 0.00 C ATOM 0 H ILE A 9 7.789 0.397 7.554 1.00 0.00 H new ATOM 0 HA ILE A 9 8.984 -2.029 8.352 1.00 0.00 H new ATOM 0 HB ILE A 9 10.176 0.774 8.229 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.132 -1.383 6.092 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.024 -0.025 6.130 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.310 -0.407 7.890 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.577 -0.813 9.460 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.479 -1.966 8.108 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.881 0.401 4.596 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.922 1.544 5.959 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.047 0.165 5.920 1.00 0.00 H new ATOM 144 N PHE A 10 8.477 0.215 10.668 1.00 0.00 N ATOM 145 CA PHE A 10 8.523 0.471 12.103 1.00 0.00 C ATOM 146 C PHE A 10 7.499 -0.385 12.841 1.00 0.00 C ATOM 147 O PHE A 10 7.692 -0.739 14.004 1.00 0.00 O ATOM 148 CB PHE A 10 8.267 1.953 12.386 1.00 0.00 C ATOM 149 CG PHE A 10 8.235 2.286 13.851 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.380 2.180 14.623 1.00 0.00 C ATOM 151 CD2 PHE A 10 7.061 2.705 14.454 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.354 2.486 15.971 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.028 3.012 15.802 1.00 0.00 C ATOM 154 CZ PHE A 10 8.177 2.903 16.561 1.00 0.00 C ATOM 0 H PHE A 10 7.928 0.891 10.137 1.00 0.00 H new ATOM 0 HA PHE A 10 9.517 0.206 12.463 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.044 2.546 11.903 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.318 2.242 11.935 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.303 1.855 14.167 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.160 2.793 13.865 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.254 2.399 16.562 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.106 3.336 16.261 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.155 3.143 17.614 1.00 0.00 H new ATOM 164 N ALA A 11 6.408 -0.713 12.157 1.00 0.00 N ATOM 165 CA ALA A 11 5.353 -1.528 12.746 1.00 0.00 C ATOM 166 C ALA A 11 5.691 -3.013 12.656 1.00 0.00 C ATOM 167 O ALA A 11 5.479 -3.766 13.605 1.00 0.00 O ATOM 168 CB ALA A 11 4.023 -1.245 12.064 1.00 0.00 C ATOM 0 H ALA A 11 6.232 -0.427 11.194 1.00 0.00 H new ATOM 0 HA ALA A 11 5.271 -1.264 13.800 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.245 -1.861 12.515 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.768 -0.192 12.186 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.102 -1.479 11.002 1.00 0.00 H new ATOM 174 N ASN A 12 6.217 -3.426 11.507 1.00 0.00 N ATOM 175 CA ASN A 12 6.583 -4.821 11.292 1.00 0.00 C ATOM 176 C ASN A 12 7.707 -5.240 12.236 1.00 0.00 C ATOM 177 O ASN A 12 7.732 -6.370 12.724 1.00 0.00 O ATOM 178 CB ASN A 12 7.013 -5.040 9.840 1.00 0.00 C ATOM 179 CG ASN A 12 6.505 -6.354 9.279 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.289 -7.232 8.920 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.187 -6.494 9.201 1.00 0.00 N ATOM 0 H ASN A 12 6.399 -2.815 10.711 1.00 0.00 H new ATOM 0 HA ASN A 12 5.708 -5.436 11.501 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.643 -4.219 9.226 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.101 -5.018 9.779 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.787 -7.356 8.832 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.575 -5.739 9.511 1.00 0.00 H new ATOM 188 N MET A 13 8.634 -4.322 12.487 1.00 0.00 N ATOM 189 CA MET A 13 9.759 -4.596 13.373 1.00 0.00 C ATOM 190 C MET A 13 9.307 -4.640 14.829 1.00 0.00 C ATOM 191 O MET A 13 9.838 -5.408 15.632 1.00 0.00 O ATOM 192 CB MET A 13 10.845 -3.533 13.197 1.00 0.00 C ATOM 193 CG MET A 13 11.771 -3.404 14.396 1.00 0.00 C ATOM 194 SD MET A 13 13.126 -2.250 14.107 1.00 0.00 S ATOM 195 CE MET A 13 14.540 -3.309 14.398 1.00 0.00 C ATOM 0 H MET A 13 8.629 -3.383 12.090 1.00 0.00 H new ATOM 0 HA MET A 13 10.168 -5.571 13.108 1.00 0.00 H new ATOM 0 HB2 MET A 13 11.438 -3.774 12.315 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.371 -2.569 13.009 1.00 0.00 H new ATOM 0 HG2 MET A 13 11.195 -3.073 15.261 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.180 -4.384 14.641 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.458 -2.738 14.257 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.504 -3.692 15.418 1.00 0.00 H new ATOM 0 HE3 MET A 13 14.521 -4.143 13.696 1.00 0.00 H new ATOM 205 N LEU A 14 8.323 -3.812 15.163 1.00 0.00 N ATOM 206 CA LEU A 14 7.799 -3.757 16.524 1.00 0.00 C ATOM 207 C LEU A 14 7.205 -5.100 16.933 1.00 0.00 C ATOM 208 O LEU A 14 7.011 -5.370 18.118 1.00 0.00 O ATOM 209 CB LEU A 14 6.738 -2.661 16.638 1.00 0.00 C ATOM 210 CG LEU A 14 6.764 -1.832 17.923 1.00 0.00 C ATOM 211 CD1 LEU A 14 6.470 -2.710 19.130 1.00 0.00 C ATOM 212 CD2 LEU A 14 8.109 -1.138 18.082 1.00 0.00 C ATOM 0 H LEU A 14 7.872 -3.170 14.511 1.00 0.00 H new ATOM 0 HA LEU A 14 8.625 -3.526 17.197 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.851 -1.985 15.791 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.755 -3.124 16.548 1.00 0.00 H new ATOM 0 HG LEU A 14 5.989 -1.069 17.857 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.493 -2.103 20.035 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.484 -3.161 19.020 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.223 -3.495 19.201 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.110 -0.553 19.001 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.901 -1.885 18.127 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.281 -0.478 17.232 1.00 0.00 H new ATOM 224 N GLY A 15 6.919 -5.942 15.944 1.00 0.00 N ATOM 225 CA GLY A 15 6.351 -7.248 16.222 1.00 0.00 C ATOM 226 C GLY A 15 7.319 -8.376 15.922 1.00 0.00 C ATOM 227 O GLY A 15 7.381 -9.362 16.657 1.00 0.00 O ATOM 0 H GLY A 15 7.071 -5.743 14.955 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.055 -7.297 17.270 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.447 -7.382 15.628 1.00 0.00 H new ATOM 231 N VAL A 16 8.074 -8.233 14.838 1.00 0.00 N ATOM 232 CA VAL A 16 9.043 -9.248 14.442 1.00 0.00 C ATOM 233 C VAL A 16 9.967 -9.607 15.600 1.00 0.00 C ATOM 234 O VAL A 16 10.530 -10.701 15.642 1.00 0.00 O ATOM 235 CB VAL A 16 9.894 -8.776 13.248 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.133 -9.645 13.099 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.069 -8.786 11.970 1.00 0.00 C ATOM 0 H VAL A 16 8.033 -7.424 14.218 1.00 0.00 H new ATOM 0 HA VAL A 16 8.475 -10.130 14.147 1.00 0.00 H new ATOM 0 HB VAL A 16 10.218 -7.753 13.437 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.722 -9.297 12.250 1.00 0.00 H new ATOM 0 HG12 VAL A 16 11.733 -9.582 14.007 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.834 -10.680 12.932 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.685 -8.450 11.136 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.714 -9.798 11.774 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.215 -8.118 12.083 1.00 0.00 H new ATOM 247 N SER A 17 10.119 -8.679 16.539 1.00 0.00 N ATOM 248 CA SER A 17 10.978 -8.896 17.697 1.00 0.00 C ATOM 249 C SER A 17 10.435 -10.021 18.573 1.00 0.00 C ATOM 250 O SER A 17 11.131 -10.999 18.850 1.00 0.00 O ATOM 251 CB SER A 17 11.100 -7.610 18.517 1.00 0.00 C ATOM 252 OG SER A 17 11.829 -6.622 17.810 1.00 0.00 O ATOM 0 H SER A 17 9.658 -7.769 16.521 1.00 0.00 H new ATOM 0 HA SER A 17 11.966 -9.184 17.336 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.106 -7.232 18.756 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.596 -7.824 19.464 1.00 0.00 H new ATOM 0 HG SER A 17 11.246 -6.198 17.146 1.00 0.00 H new ATOM 258 N LEU A 18 9.188 -9.876 19.005 1.00 0.00 N ATOM 259 CA LEU A 18 8.549 -10.880 19.850 1.00 0.00 C ATOM 260 C LEU A 18 8.385 -12.198 19.100 1.00 0.00 C ATOM 261 O LEU A 18 8.336 -13.268 19.708 1.00 0.00 O ATOM 262 CB LEU A 18 7.186 -10.379 20.329 1.00 0.00 C ATOM 263 CG LEU A 18 7.121 -8.912 20.757 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.741 -8.574 21.298 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.192 -8.613 21.796 1.00 0.00 C ATOM 0 H LEU A 18 8.598 -9.073 18.785 1.00 0.00 H new ATOM 0 HA LEU A 18 9.190 -11.053 20.715 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.462 -10.535 19.529 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.870 -10.996 21.170 1.00 0.00 H new ATOM 0 HG LEU A 18 7.307 -8.289 19.882 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.714 -7.526 21.597 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.994 -8.750 20.524 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.524 -9.204 22.161 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.132 -7.565 22.090 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.037 -9.244 22.671 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.176 -8.815 21.373 1.00 0.00 H new ATOM 277 N PHE A 19 8.304 -12.114 17.777 1.00 0.00 N ATOM 278 CA PHE A 19 8.147 -13.300 16.943 1.00 0.00 C ATOM 279 C PHE A 19 9.474 -14.037 16.790 1.00 0.00 C ATOM 280 O PHE A 19 9.637 -15.155 17.281 1.00 0.00 O ATOM 281 CB PHE A 19 7.603 -12.914 15.566 1.00 0.00 C ATOM 282 CG PHE A 19 7.327 -14.093 14.678 1.00 0.00 C ATOM 283 CD1 PHE A 19 6.932 -15.307 15.218 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.463 -13.989 13.303 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.679 -16.394 14.404 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.210 -15.072 12.483 1.00 0.00 C ATOM 287 CZ PHE A 19 6.816 -16.276 13.034 1.00 0.00 C ATOM 0 H PHE A 19 8.344 -11.237 17.259 1.00 0.00 H new ATOM 0 HA PHE A 19 7.436 -13.966 17.433 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.683 -12.343 15.695 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.319 -12.257 15.072 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.821 -15.404 16.288 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.770 -13.050 12.867 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.374 -17.335 14.838 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.320 -14.977 11.413 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.615 -17.123 12.395 1.00 0.00 H new ATOM 297 N LEU A 20 10.420 -13.403 16.107 1.00 0.00 N ATOM 298 CA LEU A 20 11.735 -13.997 15.887 1.00 0.00 C ATOM 299 C LEU A 20 12.332 -14.495 17.199 1.00 0.00 C ATOM 300 O LEU A 20 13.051 -15.496 17.226 1.00 0.00 O ATOM 301 CB LEU A 20 12.675 -12.979 15.240 1.00 0.00 C ATOM 302 CG LEU A 20 13.326 -11.969 16.186 1.00 0.00 C ATOM 303 CD1 LEU A 20 14.640 -12.512 16.723 1.00 0.00 C ATOM 304 CD2 LEU A 20 13.545 -10.640 15.478 1.00 0.00 C ATOM 0 H LEU A 20 10.302 -12.477 15.695 1.00 0.00 H new ATOM 0 HA LEU A 20 11.615 -14.848 15.216 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.465 -13.522 14.722 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.116 -12.429 14.482 1.00 0.00 H new ATOM 0 HG LEU A 20 12.654 -11.803 17.028 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.089 -11.780 17.394 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.456 -13.438 17.267 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.319 -12.708 15.893 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.009 -9.933 16.166 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.197 -10.789 14.617 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.586 -10.244 15.143 1.00 0.00 H new ATOM 316 N LEU A 21 12.030 -13.793 18.285 1.00 0.00 N ATOM 317 CA LEU A 21 12.536 -14.165 19.602 1.00 0.00 C ATOM 318 C LEU A 21 11.999 -15.529 20.026 1.00 0.00 C ATOM 319 O LEU A 21 12.759 -16.410 20.427 1.00 0.00 O ATOM 320 CB LEU A 21 12.148 -13.107 20.637 1.00 0.00 C ATOM 321 CG LEU A 21 13.100 -11.918 20.770 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.425 -10.776 21.514 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.380 -12.337 21.479 1.00 0.00 C ATOM 0 H LEU A 21 11.437 -12.963 18.280 1.00 0.00 H new ATOM 0 HA LEU A 21 13.623 -14.225 19.543 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.158 -12.728 20.386 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.066 -13.592 21.610 1.00 0.00 H new ATOM 0 HG LEU A 21 13.360 -11.570 19.770 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.117 -9.938 21.600 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.537 -10.459 20.966 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.136 -11.111 22.510 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.046 -11.478 21.565 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.139 -12.711 22.474 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.873 -13.123 20.906 1.00 0.00 H new ATOM 335 N VAL A 22 10.683 -15.696 19.933 1.00 0.00 N ATOM 336 CA VAL A 22 10.045 -16.953 20.303 1.00 0.00 C ATOM 337 C VAL A 22 10.458 -18.078 19.361 1.00 0.00 C ATOM 338 O VAL A 22 10.772 -19.185 19.798 1.00 0.00 O ATOM 339 CB VAL A 22 8.510 -16.827 20.293 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.863 -18.148 20.681 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.061 -15.710 21.223 1.00 0.00 C ATOM 0 H VAL A 22 10.039 -14.976 19.605 1.00 0.00 H new ATOM 0 HA VAL A 22 10.376 -17.190 21.314 1.00 0.00 H new ATOM 0 HB VAL A 22 8.190 -16.577 19.282 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.778 -18.040 20.668 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.159 -18.920 19.971 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.188 -18.432 21.682 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.974 -15.635 21.203 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.392 -15.927 22.239 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.496 -14.766 20.894 1.00 0.00 H new ATOM 351 N VAL A 23 10.456 -17.787 18.064 1.00 0.00 N ATOM 352 CA VAL A 23 10.832 -18.774 17.058 1.00 0.00 C ATOM 353 C VAL A 23 12.224 -19.332 17.330 1.00 0.00 C ATOM 354 O VAL A 23 12.416 -20.547 17.395 1.00 0.00 O ATOM 355 CB VAL A 23 10.800 -18.171 15.641 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.009 -19.255 14.595 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.489 -17.435 15.405 1.00 0.00 C ATOM 0 H VAL A 23 10.198 -16.876 17.685 1.00 0.00 H new ATOM 0 HA VAL A 23 10.102 -19.581 17.118 1.00 0.00 H new ATOM 0 HB VAL A 23 11.614 -17.452 15.552 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.983 -18.810 13.600 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.976 -19.733 14.754 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.218 -20.000 14.680 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.483 -17.015 14.399 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.657 -18.131 15.513 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.387 -16.631 16.134 1.00 0.00 H new ATOM 367 N LEU A 24 13.193 -18.437 17.489 1.00 0.00 N ATOM 368 CA LEU A 24 14.570 -18.840 17.755 1.00 0.00 C ATOM 369 C LEU A 24 14.696 -19.471 19.138 1.00 0.00 C ATOM 370 O LEU A 24 15.588 -20.283 19.382 1.00 0.00 O ATOM 371 CB LEU A 24 15.505 -17.635 17.645 1.00 0.00 C ATOM 372 CG LEU A 24 16.695 -17.792 16.697 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.631 -16.759 15.583 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.005 -17.674 17.462 1.00 0.00 C ATOM 0 H LEU A 24 13.051 -17.428 17.438 1.00 0.00 H new ATOM 0 HA LEU A 24 14.855 -19.583 17.010 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.919 -16.775 17.321 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.887 -17.405 18.640 1.00 0.00 H new ATOM 0 HG LEU A 24 16.648 -18.784 16.247 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.486 -16.887 14.919 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.709 -16.891 15.017 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.652 -15.758 16.013 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.841 -17.788 16.772 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.060 -16.696 17.940 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.054 -18.453 18.223 1.00 0.00 H new ATOM 386 N TYR A 25 13.795 -19.093 20.038 1.00 0.00 N ATOM 387 CA TYR A 25 13.805 -19.622 21.397 1.00 0.00 C ATOM 388 C TYR A 25 13.385 -21.088 21.414 1.00 0.00 C ATOM 389 O TYR A 25 14.049 -21.930 22.021 1.00 0.00 O ATOM 390 CB TYR A 25 12.873 -18.803 22.292 1.00 0.00 C ATOM 391 CG TYR A 25 12.910 -19.218 23.745 1.00 0.00 C ATOM 392 CD1 TYR A 25 12.078 -20.223 24.222 1.00 0.00 C ATOM 393 CD2 TYR A 25 13.777 -18.606 24.641 1.00 0.00 C ATOM 394 CE1 TYR A 25 12.108 -20.605 25.549 1.00 0.00 C ATOM 395 CE2 TYR A 25 13.815 -18.982 25.970 1.00 0.00 C ATOM 396 CZ TYR A 25 12.978 -19.982 26.419 1.00 0.00 C ATOM 397 OH TYR A 25 13.011 -20.361 27.742 1.00 0.00 O ATOM 0 H TYR A 25 13.049 -18.423 19.851 1.00 0.00 H new ATOM 0 HA TYR A 25 14.823 -19.550 21.780 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.144 -17.750 22.217 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.852 -18.897 21.922 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.396 -20.714 23.544 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.433 -17.822 24.293 1.00 0.00 H new ATOM 0 HE1 TYR A 25 11.454 -21.388 25.903 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.496 -18.496 26.653 1.00 0.00 H new ATOM 0 HH TYR A 25 13.679 -19.825 28.219 1.00 0.00 H new ATOM 407 N HIS A 26 12.277 -21.388 20.744 1.00 0.00 N ATOM 408 CA HIS A 26 11.768 -22.753 20.680 1.00 0.00 C ATOM 409 C HIS A 26 12.741 -23.662 19.935 1.00 0.00 C ATOM 410 O HIS A 26 12.989 -24.795 20.350 1.00 0.00 O ATOM 411 CB HIS A 26 10.402 -22.779 19.993 1.00 0.00 C ATOM 412 CG HIS A 26 9.264 -23.035 20.933 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.480 -22.029 21.458 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.778 -24.192 21.440 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.563 -22.556 22.249 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.721 -23.867 22.255 1.00 0.00 N ATOM 0 H HIS A 26 11.715 -20.704 20.238 1.00 0.00 H new ATOM 0 HA HIS A 26 11.661 -23.122 21.700 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.239 -21.826 19.490 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.407 -23.550 19.222 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.152 -25.186 21.241 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.812 -22.008 22.798 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.151 -24.531 22.780 1.00 0.00 H new ATOM 424 N TYR A 27 13.289 -23.159 18.835 1.00 0.00 N ATOM 425 CA TYR A 27 14.233 -23.927 18.031 1.00 0.00 C ATOM 426 C TYR A 27 15.496 -24.242 18.827 1.00 0.00 C ATOM 427 O TYR A 27 15.879 -25.403 18.971 1.00 0.00 O ATOM 428 CB TYR A 27 14.596 -23.157 16.760 1.00 0.00 C ATOM 429 CG TYR A 27 15.812 -23.705 16.048 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.689 -24.702 15.088 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.084 -23.226 16.335 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.798 -25.206 14.435 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.198 -23.722 15.686 1.00 0.00 C ATOM 434 CZ TYR A 27 18.050 -24.713 14.737 1.00 0.00 C ATOM 435 OH TYR A 27 19.157 -25.211 14.090 1.00 0.00 O ATOM 0 H TYR A 27 13.096 -22.223 18.479 1.00 0.00 H new ATOM 0 HA TYR A 27 13.756 -24.867 17.755 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.746 -23.177 16.078 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.775 -22.113 17.016 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.710 -25.090 14.848 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.204 -22.452 17.079 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.685 -25.982 13.692 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.179 -23.336 15.920 1.00 0.00 H new ATOM 0 HH TYR A 27 19.960 -24.756 14.418 1.00 0.00 H new ATOM 445 N VAL A 28 16.138 -23.199 19.342 1.00 0.00 N ATOM 446 CA VAL A 28 17.357 -23.363 20.125 1.00 0.00 C ATOM 447 C VAL A 28 17.098 -24.191 21.379 1.00 0.00 C ATOM 448 O VAL A 28 17.938 -24.991 21.791 1.00 0.00 O ATOM 449 CB VAL A 28 17.947 -22.000 20.537 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.141 -22.192 21.459 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.338 -21.196 19.306 1.00 0.00 C ATOM 0 H VAL A 28 15.835 -22.231 19.231 1.00 0.00 H new ATOM 0 HA VAL A 28 18.073 -23.884 19.490 1.00 0.00 H new ATOM 0 HB VAL A 28 17.184 -21.442 21.081 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.544 -21.219 21.739 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.826 -22.726 22.355 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.909 -22.769 20.944 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.753 -20.236 19.615 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.085 -21.747 18.734 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.457 -21.028 18.686 1.00 0.00 H new ATOM 461 N ALA A 29 15.929 -23.994 21.980 1.00 0.00 N ATOM 462 CA ALA A 29 15.558 -24.725 23.186 1.00 0.00 C ATOM 463 C ALA A 29 15.375 -26.210 22.893 1.00 0.00 C ATOM 464 O ALA A 29 15.674 -27.060 23.731 1.00 0.00 O ATOM 465 CB ALA A 29 14.287 -24.143 23.785 1.00 0.00 C ATOM 0 H ALA A 29 15.223 -23.335 21.652 1.00 0.00 H new ATOM 0 HA ALA A 29 16.368 -24.621 23.908 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.021 -24.698 24.685 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.451 -23.096 24.040 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.476 -24.217 23.060 1.00 0.00 H new ATOM 471 N VAL A 30 14.882 -26.516 21.697 1.00 0.00 N ATOM 472 CA VAL A 30 14.659 -27.900 21.293 1.00 0.00 C ATOM 473 C VAL A 30 15.922 -28.506 20.691 1.00 0.00 C ATOM 474 O VAL A 30 16.086 -29.725 20.668 1.00 0.00 O ATOM 475 CB VAL A 30 13.513 -28.008 20.270 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.371 -29.440 19.776 1.00 0.00 C ATOM 477 CG2 VAL A 30 12.209 -27.513 20.876 1.00 0.00 C ATOM 0 H VAL A 30 14.629 -25.825 20.991 1.00 0.00 H new ATOM 0 HA VAL A 30 14.387 -28.453 22.192 1.00 0.00 H new ATOM 0 HB VAL A 30 13.752 -27.376 19.415 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.556 -29.497 19.054 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.300 -29.755 19.300 1.00 0.00 H new ATOM 0 HG13 VAL A 30 13.155 -30.096 20.619 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.410 -27.597 20.139 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.961 -28.116 21.749 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.319 -26.471 21.175 1.00 0.00 H new ATOM 487 N ASN A 31 16.812 -27.647 20.206 1.00 0.00 N ATOM 488 CA ASN A 31 18.061 -28.098 19.604 1.00 0.00 C ATOM 489 C ASN A 31 19.182 -28.132 20.638 1.00 0.00 C ATOM 490 O ASN A 31 20.198 -28.799 20.445 1.00 0.00 O ATOM 491 CB ASN A 31 18.451 -27.183 18.441 1.00 0.00 C ATOM 492 CG ASN A 31 18.202 -27.826 17.091 1.00 0.00 C ATOM 493 OD1 ASN A 31 19.000 -28.637 16.621 1.00 0.00 O ATOM 494 ND2 ASN A 31 17.092 -27.464 16.459 1.00 0.00 N ATOM 0 H ASN A 31 16.691 -26.634 20.218 1.00 0.00 H new ATOM 0 HA ASN A 31 17.909 -29.109 19.226 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.885 -26.254 18.508 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.506 -26.921 18.526 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.872 -27.862 15.546 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.459 -26.788 16.887 1.00 0.00 H new ATOM 501 N ASN A 32 18.990 -27.407 21.735 1.00 0.00 N ATOM 502 CA ASN A 32 19.985 -27.354 22.800 1.00 0.00 C ATOM 503 C ASN A 32 19.456 -28.011 24.072 1.00 0.00 C ATOM 504 O ASN A 32 18.762 -27.392 24.878 1.00 0.00 O ATOM 505 CB ASN A 32 20.377 -25.903 23.088 1.00 0.00 C ATOM 506 CG ASN A 32 21.004 -25.225 21.886 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.934 -25.731 20.766 1.00 0.00 O ATOM 508 ND2 ASN A 32 21.623 -24.072 22.113 1.00 0.00 N ATOM 0 H ASN A 32 18.155 -26.848 21.910 1.00 0.00 H new ATOM 0 HA ASN A 32 20.866 -27.903 22.468 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.493 -25.345 23.397 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.077 -25.877 23.923 1.00 0.00 H new ATOM 0 HD21 ASN A 32 22.064 -23.570 21.343 1.00 0.00 H new ATOM 0 HD22 ASN A 32 21.657 -23.689 23.058 1.00 0.00 H new