USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 150:sc= 0.0166 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.512 K(o=0.51,f=-6.9!) USER MOD Single : A 5 GLN : amide:sc= -0.878 X(o=-0.88,f=-0.49) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 86:sc= 1.2 USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 15 HIS : no HE2:sc= -0.755 K(o=-0.75,f=-1.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= 1.1 (180deg=0.707) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.312 -0.371 4.658 1.00 0.00 N ATOM 2 CA ALA A 1 15.155 -1.073 3.364 1.00 0.00 C ATOM 3 C ALA A 1 13.685 -1.365 3.101 1.00 0.00 C ATOM 4 O ALA A 1 12.939 -1.714 4.016 1.00 0.00 O ATOM 5 CB ALA A 1 15.963 -2.360 3.349 1.00 0.00 C ATOM 0 H1 ALA A 1 16.234 -0.612 5.074 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.259 0.656 4.504 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.553 -0.664 5.306 1.00 0.00 H new ATOM 0 HA ALA A 1 15.531 -0.426 2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.833 -2.860 2.389 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.018 -2.129 3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.618 -3.015 4.149 1.00 0.00 H new ATOM 13 N CYS A 2 13.272 -1.204 1.857 1.00 0.00 N ATOM 14 CA CYS A 2 11.890 -1.430 1.469 1.00 0.00 C ATOM 15 C CYS A 2 11.789 -2.577 0.466 1.00 0.00 C ATOM 16 O CYS A 2 12.687 -2.779 -0.356 1.00 0.00 O ATOM 17 CB CYS A 2 11.311 -0.146 0.877 1.00 0.00 C ATOM 18 SG CYS A 2 12.122 0.392 -0.659 1.00 0.00 S ATOM 0 H CYS A 2 13.880 -0.915 1.091 1.00 0.00 H new ATOM 0 HA CYS A 2 11.315 -1.708 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.249 -0.295 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.391 0.651 1.616 1.00 0.00 H new ATOM 23 N ASN A 3 10.699 -3.328 0.543 1.00 0.00 N ATOM 24 CA ASN A 3 10.470 -4.459 -0.351 1.00 0.00 C ATOM 25 C ASN A 3 9.075 -4.355 -0.956 1.00 0.00 C ATOM 26 O ASN A 3 8.115 -4.060 -0.248 1.00 0.00 O ATOM 27 CB ASN A 3 10.635 -5.778 0.415 1.00 0.00 C ATOM 28 CG ASN A 3 10.462 -7.007 -0.462 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.380 -7.273 -0.979 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.522 -7.779 -0.611 1.00 0.00 N ATOM 0 H ASN A 3 9.953 -3.174 1.221 1.00 0.00 H new ATOM 0 HA ASN A 3 11.204 -4.440 -1.157 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.624 -5.803 0.873 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.907 -5.813 1.226 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.459 -8.629 -1.171 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.404 -7.525 -0.166 1.00 0.00 H new ATOM 37 N PHE A 4 8.969 -4.572 -2.264 1.00 0.00 N ATOM 38 CA PHE A 4 7.689 -4.473 -2.961 1.00 0.00 C ATOM 39 C PHE A 4 6.678 -5.501 -2.458 1.00 0.00 C ATOM 40 O PHE A 4 5.573 -5.139 -2.057 1.00 0.00 O ATOM 41 CB PHE A 4 7.890 -4.638 -4.470 1.00 0.00 C ATOM 42 CG PHE A 4 6.616 -4.531 -5.263 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.776 -3.440 -5.107 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.260 -5.521 -6.162 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.606 -3.340 -5.835 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.091 -5.428 -6.891 1.00 0.00 C ATOM 47 CZ PHE A 4 4.262 -4.336 -6.728 1.00 0.00 C ATOM 0 H PHE A 4 9.756 -4.818 -2.864 1.00 0.00 H new ATOM 0 HA PHE A 4 7.286 -3.482 -2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.590 -3.880 -4.820 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.348 -5.608 -4.663 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.039 -2.659 -4.409 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.905 -6.377 -6.295 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.961 -2.484 -5.706 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.825 -6.209 -7.588 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.347 -4.261 -7.297 1.00 0.00 H new ATOM 57 N GLN A 5 7.056 -6.772 -2.486 1.00 0.00 N ATOM 58 CA GLN A 5 6.172 -7.847 -2.042 1.00 0.00 C ATOM 59 C GLN A 5 5.802 -7.653 -0.577 1.00 0.00 C ATOM 60 O GLN A 5 4.633 -7.753 -0.204 1.00 0.00 O ATOM 61 CB GLN A 5 6.848 -9.211 -2.247 1.00 0.00 C ATOM 62 CG GLN A 5 5.877 -10.381 -2.398 1.00 0.00 C ATOM 63 CD GLN A 5 5.113 -10.706 -1.128 1.00 0.00 C ATOM 64 OE1 GLN A 5 5.705 -10.990 -0.087 1.00 0.00 O ATOM 65 NE2 GLN A 5 3.793 -10.672 -1.203 1.00 0.00 N ATOM 0 H GLN A 5 7.970 -7.086 -2.812 1.00 0.00 H new ATOM 0 HA GLN A 5 5.260 -7.819 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.478 -9.161 -3.135 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.506 -9.408 -1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.165 -10.151 -3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.432 -11.264 -2.714 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.338 -10.432 -2.084 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.230 -10.886 -0.380 1.00 0.00 H new ATOM 74 N SER A 6 6.800 -7.362 0.246 1.00 0.00 N ATOM 75 CA SER A 6 6.580 -7.144 1.668 1.00 0.00 C ATOM 76 C SER A 6 5.613 -5.983 1.894 1.00 0.00 C ATOM 77 O SER A 6 4.717 -6.065 2.734 1.00 0.00 O ATOM 78 CB SER A 6 7.910 -6.878 2.372 1.00 0.00 C ATOM 79 OG SER A 6 8.794 -7.977 2.219 1.00 0.00 O ATOM 0 H SER A 6 7.772 -7.271 -0.048 1.00 0.00 H new ATOM 0 HA SER A 6 6.134 -8.044 2.091 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.369 -5.978 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.734 -6.693 3.432 1.00 0.00 H new ATOM 0 HG SER A 6 9.639 -7.783 2.676 1.00 0.00 H new ATOM 85 N CYS A 7 5.794 -4.911 1.134 1.00 0.00 N ATOM 86 CA CYS A 7 4.934 -3.743 1.245 1.00 0.00 C ATOM 87 C CYS A 7 3.522 -4.076 0.772 1.00 0.00 C ATOM 88 O CYS A 7 2.540 -3.773 1.453 1.00 0.00 O ATOM 89 CB CYS A 7 5.510 -2.586 0.424 1.00 0.00 C ATOM 90 SG CYS A 7 4.657 -0.998 0.671 1.00 0.00 S ATOM 0 H CYS A 7 6.530 -4.827 0.433 1.00 0.00 H new ATOM 0 HA CYS A 7 4.886 -3.442 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.563 -2.463 0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.466 -2.848 -0.633 1.00 0.00 H new ATOM 95 N TRP A 8 3.430 -4.715 -0.392 1.00 0.00 N ATOM 96 CA TRP A 8 2.151 -5.105 -0.966 1.00 0.00 C ATOM 97 C TRP A 8 1.384 -5.992 0.006 1.00 0.00 C ATOM 98 O TRP A 8 0.205 -5.762 0.270 1.00 0.00 O ATOM 99 CB TRP A 8 2.391 -5.844 -2.282 1.00 0.00 C ATOM 100 CG TRP A 8 1.139 -6.135 -3.055 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.360 -7.253 -2.970 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.540 -5.305 -4.055 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.695 -7.157 -3.837 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.607 -5.973 -4.519 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.858 -4.058 -4.600 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.437 -5.438 -5.500 1.00 0.00 C ATOM 107 CZ3 TRP A 8 0.034 -3.528 -5.575 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.101 -4.216 -6.016 1.00 0.00 C ATOM 0 H TRP A 8 4.237 -4.974 -0.959 1.00 0.00 H new ATOM 0 HA TRP A 8 1.555 -4.212 -1.158 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.060 -5.249 -2.904 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.902 -6.783 -2.071 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.549 -8.091 -2.315 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.429 -7.855 -3.956 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.732 -3.518 -4.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.314 -5.968 -5.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.271 -2.566 -6.004 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.725 -3.774 -6.779 1.00 0.00 H new ATOM 119 N ALA A 9 2.067 -6.998 0.538 1.00 0.00 N ATOM 120 CA ALA A 9 1.466 -7.927 1.484 1.00 0.00 C ATOM 121 C ALA A 9 0.974 -7.204 2.733 1.00 0.00 C ATOM 122 O ALA A 9 -0.131 -7.462 3.211 1.00 0.00 O ATOM 123 CB ALA A 9 2.463 -9.012 1.863 1.00 0.00 C ATOM 0 H ALA A 9 3.046 -7.191 0.327 1.00 0.00 H new ATOM 0 HA ALA A 9 0.605 -8.388 1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.001 -9.700 2.571 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.763 -9.559 0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.341 -8.556 2.321 1.00 0.00 H new ATOM 129 N THR A 10 1.799 -6.303 3.255 1.00 0.00 N ATOM 130 CA THR A 10 1.455 -5.543 4.448 1.00 0.00 C ATOM 131 C THR A 10 0.232 -4.655 4.212 1.00 0.00 C ATOM 132 O THR A 10 -0.738 -4.700 4.971 1.00 0.00 O ATOM 133 CB THR A 10 2.646 -4.672 4.899 1.00 0.00 C ATOM 134 OG1 THR A 10 3.778 -5.507 5.173 1.00 0.00 O ATOM 135 CG2 THR A 10 2.299 -3.856 6.136 1.00 0.00 C ATOM 0 H THR A 10 2.716 -6.081 2.867 1.00 0.00 H new ATOM 0 HA THR A 10 1.215 -6.260 5.233 1.00 0.00 H new ATOM 0 HB THR A 10 2.884 -3.979 4.092 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.274 -5.668 4.343 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.159 -3.254 6.428 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.456 -3.202 5.915 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.033 -4.528 6.952 1.00 0.00 H new ATOM 143 N CYS A 11 0.282 -3.855 3.156 1.00 0.00 N ATOM 144 CA CYS A 11 -0.815 -2.959 2.825 1.00 0.00 C ATOM 145 C CYS A 11 -2.093 -3.734 2.501 1.00 0.00 C ATOM 146 O CYS A 11 -3.185 -3.317 2.879 1.00 0.00 O ATOM 147 CB CYS A 11 -0.430 -2.064 1.646 1.00 0.00 C ATOM 148 SG CYS A 11 1.048 -1.035 1.931 1.00 0.00 S ATOM 0 H CYS A 11 1.073 -3.809 2.513 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.012 -2.337 3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.258 -2.691 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.271 -1.412 1.411 1.00 0.00 H new ATOM 153 N GLN A 12 -1.949 -4.853 1.797 1.00 0.00 N ATOM 154 CA GLN A 12 -3.089 -5.679 1.410 1.00 0.00 C ATOM 155 C GLN A 12 -3.755 -6.321 2.622 1.00 0.00 C ATOM 156 O GLN A 12 -4.978 -6.400 2.696 1.00 0.00 O ATOM 157 CB GLN A 12 -2.641 -6.768 0.434 1.00 0.00 C ATOM 158 CG GLN A 12 -3.777 -7.625 -0.100 1.00 0.00 C ATOM 159 CD GLN A 12 -3.292 -8.777 -0.957 1.00 0.00 C ATOM 160 OE1 GLN A 12 -1.982 -8.897 -1.114 1.00 0.00 O flip ATOM 161 NE2 GLN A 12 -4.090 -9.558 -1.475 1.00 0.00 N flip ATOM 0 H GLN A 12 -1.048 -5.211 1.481 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.819 -5.029 0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.127 -6.300 -0.406 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.917 -7.412 0.932 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.353 -8.019 0.737 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.452 -7.001 -0.686 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.092 -9.433 -1.331 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.749 -10.330 -2.048 1.00 0.00 H new ATOM 170 N ALA A 13 -2.946 -6.795 3.556 1.00 0.00 N ATOM 171 CA ALA A 13 -3.468 -7.447 4.751 1.00 0.00 C ATOM 172 C ALA A 13 -4.133 -6.447 5.689 1.00 0.00 C ATOM 173 O ALA A 13 -5.230 -6.689 6.197 1.00 0.00 O ATOM 174 CB ALA A 13 -2.357 -8.186 5.479 1.00 0.00 C ATOM 0 H ALA A 13 -1.928 -6.742 3.512 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.225 -8.163 4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.763 -8.667 6.369 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.930 -8.942 4.820 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.580 -7.479 5.771 1.00 0.00 H new ATOM 180 N GLN A 14 -3.455 -5.332 5.929 1.00 0.00 N ATOM 181 CA GLN A 14 -3.963 -4.303 6.824 1.00 0.00 C ATOM 182 C GLN A 14 -5.183 -3.589 6.241 1.00 0.00 C ATOM 183 O GLN A 14 -6.199 -3.435 6.922 1.00 0.00 O ATOM 184 CB GLN A 14 -2.847 -3.319 7.172 1.00 0.00 C ATOM 185 CG GLN A 14 -1.776 -3.954 8.046 1.00 0.00 C ATOM 186 CD GLN A 14 -0.575 -3.061 8.309 1.00 0.00 C ATOM 187 OE1 GLN A 14 -0.558 -1.880 7.721 1.00 0.00 O flip ATOM 188 NE2 GLN A 14 0.342 -3.441 9.038 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.548 -5.118 5.514 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.299 -4.785 7.742 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.392 -2.948 6.254 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.272 -2.458 7.688 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.221 -4.235 9.000 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.434 -4.873 7.571 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.297 -4.361 9.477 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.147 -2.836 9.203 1.00 0.00 H new ATOM 197 N HIS A 15 -5.101 -3.169 4.982 1.00 0.00 N ATOM 198 CA HIS A 15 -6.224 -2.499 4.340 1.00 0.00 C ATOM 199 C HIS A 15 -7.249 -3.522 3.877 1.00 0.00 C ATOM 200 O HIS A 15 -6.894 -4.619 3.456 1.00 0.00 O ATOM 201 CB HIS A 15 -5.760 -1.629 3.170 1.00 0.00 C ATOM 202 CG HIS A 15 -4.959 -0.448 3.611 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.449 0.511 4.465 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.680 -0.092 3.344 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.513 1.399 4.710 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.425 1.063 4.045 1.00 0.00 N ATOM 0 H HIS A 15 -4.276 -3.280 4.392 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.691 -1.841 5.073 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.162 -2.234 2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.630 -1.284 2.612 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.394 0.530 4.849 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.989 -0.617 2.701 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.617 2.262 5.351 1.00 0.00 H new ATOM 215 N SER A 16 -8.517 -3.169 3.979 1.00 0.00 N ATOM 216 CA SER A 16 -9.590 -4.067 3.591 1.00 0.00 C ATOM 217 C SER A 16 -9.835 -4.044 2.077 1.00 0.00 C ATOM 218 O SER A 16 -8.889 -4.010 1.287 1.00 0.00 O ATOM 219 CB SER A 16 -10.854 -3.694 4.362 1.00 0.00 C ATOM 220 OG SER A 16 -10.614 -3.733 5.759 1.00 0.00 O ATOM 0 H SER A 16 -8.830 -2.263 4.329 1.00 0.00 H new ATOM 0 HA SER A 16 -9.301 -5.088 3.841 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.183 -2.696 4.071 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.659 -4.382 4.106 1.00 0.00 H new ATOM 0 HG SER A 16 -11.433 -3.490 6.239 1.00 0.00 H new ATOM 226 N ILE A 17 -11.103 -4.079 1.674 1.00 0.00 N ATOM 227 CA ILE A 17 -11.465 -4.087 0.257 1.00 0.00 C ATOM 228 C ILE A 17 -11.207 -2.742 -0.420 1.00 0.00 C ATOM 229 O ILE A 17 -11.427 -2.595 -1.621 1.00 0.00 O ATOM 230 CB ILE A 17 -12.945 -4.474 0.051 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.874 -3.428 0.670 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.214 -5.839 0.656 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.345 -3.704 0.442 1.00 0.00 C ATOM 0 H ILE A 17 -11.900 -4.102 2.310 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.824 -4.837 -0.206 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.144 -4.514 -1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.686 -3.378 1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.630 -2.449 0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.261 -6.104 0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.579 -6.582 0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.996 -5.813 1.724 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.939 -2.919 0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.550 -3.724 -0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.607 -4.667 0.880 1.00 0.00 H new ATOM 245 N TYR A 18 -10.738 -1.765 0.344 1.00 0.00 N ATOM 246 CA TYR A 18 -10.457 -0.447 -0.207 1.00 0.00 C ATOM 247 C TYR A 18 -8.971 -0.293 -0.509 1.00 0.00 C ATOM 248 O TYR A 18 -8.480 0.814 -0.737 1.00 0.00 O ATOM 249 CB TYR A 18 -10.923 0.652 0.751 1.00 0.00 C ATOM 250 CG TYR A 18 -12.424 0.860 0.761 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.298 -0.192 1.014 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.965 2.112 0.508 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.666 0.004 1.011 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.330 2.314 0.505 1.00 0.00 C ATOM 255 CZ TYR A 18 -15.175 1.259 0.757 1.00 0.00 C ATOM 256 OH TYR A 18 -16.538 1.456 0.750 1.00 0.00 O ATOM 0 H TYR A 18 -10.545 -1.859 1.341 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.010 -0.347 -1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.593 0.405 1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.438 1.589 0.478 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.902 -1.176 1.216 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.306 2.944 0.310 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.333 -0.823 1.207 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.733 3.296 0.306 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.732 2.397 0.556 1.00 0.00 H new ATOM 266 N PHE A 19 -8.270 -1.419 -0.534 1.00 0.00 N ATOM 267 CA PHE A 19 -6.849 -1.436 -0.840 1.00 0.00 C ATOM 268 C PHE A 19 -6.646 -1.253 -2.335 1.00 0.00 C ATOM 269 O PHE A 19 -7.235 -1.975 -3.140 1.00 0.00 O ATOM 270 CB PHE A 19 -6.232 -2.764 -0.385 1.00 0.00 C ATOM 271 CG PHE A 19 -4.842 -3.015 -0.898 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.774 -2.254 -0.460 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.611 -4.027 -1.813 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.495 -2.498 -0.930 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.338 -4.276 -2.286 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.278 -3.511 -1.843 1.00 0.00 C ATOM 0 H PHE A 19 -8.668 -2.339 -0.344 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.358 -0.620 -0.310 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.213 -2.786 0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.878 -3.580 -0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.939 -1.462 0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.437 -4.630 -2.161 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.668 -1.897 -0.583 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.172 -5.068 -3.001 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.281 -3.704 -2.210 1.00 0.00 H new ATOM 286 N ARG A 20 -5.815 -0.299 -2.710 1.00 0.00 N ATOM 287 CA ARG A 20 -5.551 -0.053 -4.113 1.00 0.00 C ATOM 288 C ARG A 20 -4.241 -0.722 -4.507 1.00 0.00 C ATOM 289 O ARG A 20 -4.243 -1.810 -5.082 1.00 0.00 O ATOM 290 CB ARG A 20 -5.509 1.453 -4.393 1.00 0.00 C ATOM 291 CG ARG A 20 -5.362 1.810 -5.866 1.00 0.00 C ATOM 292 CD ARG A 20 -6.453 1.174 -6.720 1.00 0.00 C ATOM 293 NE ARG A 20 -7.807 1.494 -6.252 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.362 2.711 -6.300 1.00 0.00 C ATOM 295 NH1 ARG A 20 -7.700 3.740 -6.812 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.595 2.897 -5.849 1.00 0.00 N ATOM 0 H ARG A 20 -5.315 0.314 -2.067 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.355 -0.479 -4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.422 1.908 -4.010 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.678 1.891 -3.840 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.397 2.893 -5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.385 1.482 -6.223 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.342 1.510 -7.751 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.321 0.092 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.365 0.734 -5.862 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.756 3.609 -7.175 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.135 4.662 -6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.121 2.112 -5.465 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.017 3.825 -5.886 1.00 0.00 H new ATOM 310 N ARG A 21 -3.128 -0.093 -4.172 1.00 0.00 N ATOM 311 CA ARG A 21 -1.824 -0.654 -4.475 1.00 0.00 C ATOM 312 C ARG A 21 -0.844 -0.366 -3.349 1.00 0.00 C ATOM 313 O ARG A 21 -1.160 0.364 -2.410 1.00 0.00 O ATOM 314 CB ARG A 21 -1.283 -0.114 -5.805 1.00 0.00 C ATOM 315 CG ARG A 21 -1.017 1.382 -5.810 1.00 0.00 C ATOM 316 CD ARG A 21 -0.405 1.827 -7.127 1.00 0.00 C ATOM 317 NE ARG A 21 -0.057 3.246 -7.122 1.00 0.00 N ATOM 318 CZ ARG A 21 0.514 3.879 -8.146 1.00 0.00 C ATOM 319 NH1 ARG A 21 0.771 3.230 -9.275 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.814 5.167 -8.037 1.00 0.00 N ATOM 0 H ARG A 21 -3.102 0.806 -3.690 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.939 -1.734 -4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.357 -0.637 -6.046 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.996 -0.347 -6.596 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.949 1.920 -5.639 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.346 1.637 -4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.489 1.236 -7.329 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.107 1.630 -7.937 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.264 3.786 -6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.531 2.242 -9.361 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.208 3.719 -10.056 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.607 5.667 -7.173 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.251 5.657 -8.818 1.00 0.00 H new ATOM 334 N ALA A 22 0.339 -0.935 -3.457 1.00 0.00 N ATOM 335 CA ALA A 22 1.387 -0.746 -2.475 1.00 0.00 C ATOM 336 C ALA A 22 2.720 -0.653 -3.189 1.00 0.00 C ATOM 337 O ALA A 22 2.939 -1.349 -4.181 1.00 0.00 O ATOM 338 CB ALA A 22 1.394 -1.883 -1.470 1.00 0.00 C ATOM 0 H ALA A 22 0.602 -1.544 -4.232 1.00 0.00 H new ATOM 0 HA ALA A 22 1.205 0.178 -1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.189 -1.720 -0.742 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.433 -1.920 -0.956 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.565 -2.826 -1.989 1.00 0.00 H new ATOM 344 N PHE A 23 3.598 0.208 -2.709 1.00 0.00 N ATOM 345 CA PHE A 23 4.901 0.383 -3.333 1.00 0.00 C ATOM 346 C PHE A 23 5.882 1.024 -2.369 1.00 0.00 C ATOM 347 O PHE A 23 5.504 1.465 -1.284 1.00 0.00 O ATOM 348 CB PHE A 23 4.778 1.234 -4.610 1.00 0.00 C ATOM 349 CG PHE A 23 4.162 2.597 -4.406 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.843 3.598 -3.727 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.903 2.880 -4.913 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.280 4.848 -3.553 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.336 4.129 -4.743 1.00 0.00 C ATOM 354 CZ PHE A 23 3.025 5.113 -4.062 1.00 0.00 C ATOM 0 H PHE A 23 3.436 0.796 -1.892 1.00 0.00 H new ATOM 0 HA PHE A 23 5.280 -0.603 -3.603 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.771 1.360 -5.042 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.180 0.686 -5.339 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.827 3.397 -3.329 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.359 2.115 -5.447 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.821 5.616 -3.020 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.354 4.335 -5.143 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.582 6.089 -3.928 1.00 0.00 H new ATOM 364 N CYS A 24 7.137 1.094 -2.769 1.00 0.00 N ATOM 365 CA CYS A 24 8.149 1.701 -1.936 1.00 0.00 C ATOM 366 C CYS A 24 8.388 3.136 -2.359 1.00 0.00 C ATOM 367 O CYS A 24 8.818 3.415 -3.482 1.00 0.00 O ATOM 368 CB CYS A 24 9.460 0.920 -1.994 1.00 0.00 C ATOM 369 SG CYS A 24 10.889 1.843 -1.338 1.00 0.00 S ATOM 0 H CYS A 24 7.476 0.739 -3.663 1.00 0.00 H new ATOM 0 HA CYS A 24 7.786 1.683 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.347 -0.006 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.662 0.641 -3.028 1.00 0.00 H new ATOM 374 N ASP A 25 8.122 4.035 -1.440 1.00 0.00 N ATOM 375 CA ASP A 25 8.317 5.453 -1.660 1.00 0.00 C ATOM 376 C ASP A 25 9.538 5.892 -0.881 1.00 0.00 C ATOM 377 O ASP A 25 9.559 5.777 0.345 1.00 0.00 O ATOM 378 CB ASP A 25 7.073 6.225 -1.213 1.00 0.00 C ATOM 379 CG ASP A 25 7.284 7.724 -1.172 1.00 0.00 C ATOM 380 OD1 ASP A 25 7.590 8.318 -2.221 1.00 0.00 O ATOM 381 OD2 ASP A 25 7.117 8.320 -0.087 1.00 0.00 O ATOM 0 H ASP A 25 7.762 3.804 -0.514 1.00 0.00 H new ATOM 0 HA ASP A 25 8.472 5.657 -2.719 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.250 5.999 -1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.775 5.879 -0.223 1.00 0.00 H new ATOM 386 N ARG A 26 10.559 6.356 -1.598 1.00 0.00 N ATOM 387 CA ARG A 26 11.813 6.785 -0.992 1.00 0.00 C ATOM 388 C ARG A 26 12.516 5.592 -0.344 1.00 0.00 C ATOM 389 O ARG A 26 13.339 4.926 -0.972 1.00 0.00 O ATOM 390 CB ARG A 26 11.556 7.890 0.032 1.00 0.00 C ATOM 391 CG ARG A 26 10.990 9.154 -0.584 1.00 0.00 C ATOM 392 CD ARG A 26 10.015 9.844 0.354 1.00 0.00 C ATOM 393 NE ARG A 26 8.911 10.455 -0.383 1.00 0.00 N ATOM 394 CZ ARG A 26 9.014 11.580 -1.095 1.00 0.00 C ATOM 395 NH1 ARG A 26 10.123 12.308 -1.044 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.996 11.990 -1.841 1.00 0.00 N ATOM 0 H ARG A 26 10.538 6.444 -2.614 1.00 0.00 H new ATOM 0 HA ARG A 26 12.464 7.187 -1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.864 7.521 0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.489 8.128 0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.804 9.836 -0.830 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.486 8.910 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.622 9.121 1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.539 10.608 0.928 1.00 0.00 H new ATOM 0 HE ARG A 26 8.003 9.992 -0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.903 12.009 -0.458 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.195 13.166 -1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.134 11.446 -1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.076 12.849 -2.384 1.00 0.00 H new ATOM 410 N SER A 27 12.162 5.317 0.898 1.00 0.00 N ATOM 411 CA SER A 27 12.718 4.196 1.638 1.00 0.00 C ATOM 412 C SER A 27 11.694 3.702 2.649 1.00 0.00 C ATOM 413 O SER A 27 12.037 3.196 3.721 1.00 0.00 O ATOM 414 CB SER A 27 14.014 4.618 2.334 1.00 0.00 C ATOM 415 OG SER A 27 13.848 5.854 3.013 1.00 0.00 O ATOM 0 H SER A 27 11.480 5.864 1.424 1.00 0.00 H new ATOM 0 HA SER A 27 12.953 3.383 0.951 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.318 3.848 3.043 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.813 4.708 1.598 1.00 0.00 H new ATOM 0 HG SER A 27 14.689 6.102 3.451 1.00 0.00 H new ATOM 421 N GLN A 28 10.427 3.875 2.303 1.00 0.00 N ATOM 422 CA GLN A 28 9.337 3.482 3.166 1.00 0.00 C ATOM 423 C GLN A 28 8.233 2.804 2.371 1.00 0.00 C ATOM 424 O GLN A 28 8.008 3.115 1.198 1.00 0.00 O ATOM 425 CB GLN A 28 8.777 4.720 3.867 1.00 0.00 C ATOM 426 CG GLN A 28 7.829 5.541 3.004 1.00 0.00 C ATOM 427 CD GLN A 28 7.330 6.786 3.700 1.00 0.00 C ATOM 428 OE1 GLN A 28 6.767 6.716 4.793 1.00 0.00 O ATOM 429 NE2 GLN A 28 7.510 7.932 3.062 1.00 0.00 N ATOM 0 H GLN A 28 10.132 4.290 1.419 1.00 0.00 H new ATOM 0 HA GLN A 28 9.714 2.774 3.904 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.253 4.408 4.770 1.00 0.00 H new ATOM 0 HB3 GLN A 28 9.606 5.353 4.182 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.338 5.825 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.977 4.923 2.720 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.982 7.944 2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.177 8.803 3.475 1.00 0.00 H new ATOM 438 N CYS A 29 7.531 1.901 3.024 1.00 0.00 N ATOM 439 CA CYS A 29 6.421 1.209 2.403 1.00 0.00 C ATOM 440 C CYS A 29 5.229 2.154 2.356 1.00 0.00 C ATOM 441 O CYS A 29 4.773 2.640 3.395 1.00 0.00 O ATOM 442 CB CYS A 29 6.072 -0.056 3.192 1.00 0.00 C ATOM 443 SG CYS A 29 4.511 -0.852 2.689 1.00 0.00 S ATOM 0 H CYS A 29 7.711 1.628 3.990 1.00 0.00 H new ATOM 0 HA CYS A 29 6.692 0.907 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.884 -0.774 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.012 0.196 4.251 1.00 0.00 H new ATOM 448 N LYS A 30 4.735 2.433 1.166 1.00 0.00 N ATOM 449 CA LYS A 30 3.609 3.332 1.021 1.00 0.00 C ATOM 450 C LYS A 30 2.362 2.552 0.636 1.00 0.00 C ATOM 451 O LYS A 30 2.348 1.834 -0.366 1.00 0.00 O ATOM 452 CB LYS A 30 3.911 4.412 -0.022 1.00 0.00 C ATOM 453 CG LYS A 30 2.911 5.557 -0.012 1.00 0.00 C ATOM 454 CD LYS A 30 2.976 6.343 1.291 1.00 0.00 C ATOM 455 CE LYS A 30 4.333 7.004 1.493 1.00 0.00 C ATOM 456 NZ LYS A 30 4.551 8.140 0.560 1.00 0.00 N ATOM 0 H LYS A 30 5.094 2.052 0.290 1.00 0.00 H new ATOM 0 HA LYS A 30 3.432 3.824 1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.910 4.810 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.922 3.957 -1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.111 6.224 -0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.904 5.163 -0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.198 7.106 1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.770 5.675 2.128 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.412 7.360 2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.120 6.264 1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.559 8.394 0.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.256 7.864 -0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.990 8.958 0.872 1.00 0.00 H new ATOM 470 N CYS A 31 1.323 2.701 1.437 1.00 0.00 N ATOM 471 CA CYS A 31 0.068 2.017 1.191 1.00 0.00 C ATOM 472 C CYS A 31 -0.925 2.945 0.516 1.00 0.00 C ATOM 473 O CYS A 31 -1.121 4.080 0.947 1.00 0.00 O ATOM 474 CB CYS A 31 -0.531 1.500 2.494 1.00 0.00 C ATOM 475 SG CYS A 31 0.485 0.271 3.378 1.00 0.00 S ATOM 0 H CYS A 31 1.325 3.293 2.268 1.00 0.00 H new ATOM 0 HA CYS A 31 0.274 1.173 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.707 2.348 3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.503 1.057 2.278 1.00 0.00 H new ATOM 480 N VAL A 32 -1.555 2.454 -0.535 1.00 0.00 N ATOM 481 CA VAL A 32 -2.540 3.226 -1.269 1.00 0.00 C ATOM 482 C VAL A 32 -3.918 2.642 -1.018 1.00 0.00 C ATOM 483 O VAL A 32 -4.123 1.431 -1.152 1.00 0.00 O ATOM 484 CB VAL A 32 -2.231 3.230 -2.773 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.115 4.222 -3.509 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.761 3.535 -2.993 1.00 0.00 C ATOM 0 H VAL A 32 -1.400 1.515 -0.902 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.509 4.258 -0.921 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.446 2.242 -3.179 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.875 4.204 -4.572 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.161 3.951 -3.369 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.944 5.224 -3.115 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.546 3.537 -4.062 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.526 4.513 -2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.154 2.774 -2.502 1.00 0.00 H new ATOM 496 N PHE A 33 -4.844 3.488 -0.611 1.00 0.00 N ATOM 497 CA PHE A 33 -6.188 3.044 -0.288 1.00 0.00 C ATOM 498 C PHE A 33 -7.174 4.197 -0.340 1.00 0.00 C ATOM 499 O PHE A 33 -6.819 5.351 -0.092 1.00 0.00 O ATOM 500 CB PHE A 33 -6.192 2.433 1.116 1.00 0.00 C ATOM 501 CG PHE A 33 -5.783 3.409 2.189 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.445 3.726 2.382 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.733 4.009 2.999 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.068 4.624 3.362 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.360 4.906 3.980 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.025 5.214 4.161 1.00 0.00 C ATOM 0 H PHE A 33 -4.691 4.490 -0.496 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.493 2.301 -1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.190 2.056 1.338 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.516 1.578 1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.691 3.266 1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.778 3.772 2.862 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.024 4.864 3.502 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.111 5.366 4.605 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.731 5.916 4.927 1.00 0.00 H new ATOM 516 N VAL A 34 -8.415 3.871 -0.643 1.00 0.00 N ATOM 517 CA VAL A 34 -9.469 4.865 -0.700 1.00 0.00 C ATOM 518 C VAL A 34 -10.296 4.824 0.573 1.00 0.00 C ATOM 519 O VAL A 34 -10.269 3.839 1.312 1.00 0.00 O ATOM 520 CB VAL A 34 -10.385 4.687 -1.921 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.678 5.159 -3.176 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.826 3.243 -2.061 1.00 0.00 C ATOM 0 H VAL A 34 -8.719 2.921 -0.855 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.984 5.836 -0.797 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.278 5.295 -1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.336 5.028 -4.035 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.420 6.213 -3.074 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.769 4.575 -3.323 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.473 3.143 -2.932 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.951 2.606 -2.184 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.372 2.941 -1.167 1.00 0.00 H new ATOM 532 N ARG A 35 -11.020 5.894 0.831 1.00 0.00 N ATOM 533 CA ARG A 35 -11.854 5.978 2.026 1.00 0.00 C ATOM 534 C ARG A 35 -13.326 5.902 1.656 1.00 0.00 C ATOM 535 O ARG A 35 -14.202 5.870 2.522 1.00 0.00 O ATOM 536 CB ARG A 35 -11.555 7.263 2.802 1.00 0.00 C ATOM 537 CG ARG A 35 -10.131 7.318 3.324 1.00 0.00 C ATOM 538 CD ARG A 35 -9.873 8.566 4.153 1.00 0.00 C ATOM 539 NE ARG A 35 -8.496 8.607 4.649 1.00 0.00 N ATOM 540 CZ ARG A 35 -8.008 7.781 5.580 1.00 0.00 C ATOM 541 NH1 ARG A 35 -8.811 6.937 6.216 1.00 0.00 N ATOM 542 NH2 ARG A 35 -6.719 7.818 5.893 1.00 0.00 N ATOM 0 H ARG A 35 -11.052 6.720 0.234 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.620 5.130 2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.733 8.122 2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.247 7.345 3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.933 6.434 3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.436 7.291 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.070 9.452 3.549 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -10.565 8.594 4.995 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.869 9.311 4.259 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.807 6.916 5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.432 6.309 6.925 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.099 8.477 5.423 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.348 7.187 6.604 1.00 0.00 H new ATOM 556 N GLY A 36 -13.582 5.867 0.361 1.00 0.00 N ATOM 557 CA GLY A 36 -14.933 5.789 -0.141 1.00 0.00 C ATOM 558 C GLY A 36 -14.937 5.679 -1.646 1.00 0.00 C ATOM 559 O GLY A 36 -15.694 4.852 -2.192 1.00 0.00 O ATOM 560 OXT GLY A 36 -14.152 6.406 -2.290 1.00 0.00 O ATOM 0 H GLY A 36 -12.864 5.892 -0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.438 4.926 0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.492 6.673 0.166 1.00 0.00 H new TER 564 GLY A 36