USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 260 hydrogens (12 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0.145 X(o=0.14,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0775 X(o=-0.077,f=-7.6e-05) USER MOD Single : A 14 ASN : amide:sc= -2.39 K(o=-2.4,f=-4.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 AQN OS3 : rot 88:sc= 2.03 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 0.617 15.904 -0.438 1.00 0.00 C HETATM 2 O ACE A 0 0.653 15.814 -1.674 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.522 16.879 0.276 1.00 0.00 C HETATM 0 H1 ACE A 0 0.918 17.594 0.835 1.00 0.00 H new HETATM 0 H2 ACE A 0 2.171 16.337 0.963 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.131 17.412 -0.454 1.00 0.00 H new ATOM 7 N LYS A 1 -0.188 15.184 0.365 1.00 0.00 N ATOM 8 CA LYS A 1 -1.120 14.201 -0.161 1.00 0.00 C ATOM 9 C LYS A 1 -0.808 12.886 0.514 1.00 0.00 C ATOM 10 O LYS A 1 0.231 12.322 0.209 1.00 0.00 O ATOM 11 CB LYS A 1 -1.029 14.135 -1.710 1.00 0.00 C ATOM 12 CG LYS A 1 -1.863 12.949 -2.259 1.00 0.00 C ATOM 13 CD LYS A 1 -2.139 13.004 -3.786 1.00 0.00 C ATOM 14 CE LYS A 1 -3.009 14.221 -4.192 1.00 0.00 C ATOM 15 NZ LYS A 1 -3.838 13.922 -5.385 1.00 1.00 N ATOM 0 H LYS A 1 -0.203 15.274 1.381 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.154 14.471 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.390 15.069 -2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.012 14.025 -2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.342 12.019 -2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.816 12.918 -1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.190 13.046 -4.321 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.639 12.086 -4.094 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.655 14.502 -3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.366 15.076 -4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.408 14.757 -5.630 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 -3.220 13.678 -6.185 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 -4.469 13.121 -5.178 1.00 1.00 H new ATOM 29 N PHE A 2 -1.686 12.402 1.430 1.00 0.00 N ATOM 30 CA PHE A 2 -1.472 11.122 2.111 1.00 0.00 C ATOM 31 C PHE A 2 -2.501 10.144 1.596 1.00 0.00 C ATOM 32 O PHE A 2 -3.168 9.471 2.363 1.00 0.00 O ATOM 33 CB PHE A 2 -1.511 11.302 3.656 1.00 0.00 C ATOM 34 CG PHE A 2 -2.679 12.187 4.113 1.00 0.00 C ATOM 35 CD1 PHE A 2 -3.948 11.650 4.356 1.00 0.00 C ATOM 36 CD2 PHE A 2 -2.481 13.559 4.294 1.00 0.00 C ATOM 37 CE1 PHE A 2 -5.023 12.484 4.660 1.00 0.00 C ATOM 38 CE2 PHE A 2 -3.551 14.395 4.623 1.00 0.00 C ATOM 39 CZ PHE A 2 -4.829 13.860 4.789 1.00 0.00 C ATOM 0 H PHE A 2 -2.541 12.885 1.705 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.481 10.725 1.893 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.592 10.324 4.131 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.572 11.742 3.992 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.096 10.581 4.308 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.492 13.977 4.178 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.009 12.064 4.796 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.389 15.455 4.749 1.00 0.00 H new ATOM 0 HZ PHE A 2 -5.663 14.507 5.016 1.00 0.00 H new ATOM 49 N GLU A 3 -2.627 10.064 0.257 1.00 0.00 N ATOM 50 CA GLU A 3 -3.625 9.197 -0.358 1.00 0.00 C ATOM 51 C GLU A 3 -3.170 7.760 -0.245 1.00 0.00 C ATOM 52 O GLU A 3 -2.663 7.200 -1.203 1.00 0.00 O ATOM 53 CB GLU A 3 -3.819 9.675 -1.821 1.00 0.00 C ATOM 54 CG GLU A 3 -4.991 8.977 -2.549 1.00 0.00 C ATOM 55 CD GLU A 3 -5.152 9.644 -3.893 1.00 0.00 C ATOM 56 OE1 GLU A 3 -5.598 10.824 -3.926 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -4.830 8.999 -4.926 1.00 -0.50 O ATOM 0 H GLU A 3 -2.053 10.587 -0.405 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.591 9.251 0.143 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.990 10.751 -1.823 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.899 9.497 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.787 7.913 -2.671 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.909 9.061 -1.967 1.00 0.00 H new ATOM 64 N ASP A 4 -3.356 7.165 0.953 1.00 0.00 N ATOM 65 CA ASP A 4 -2.959 5.777 1.182 1.00 0.00 C ATOM 66 C ASP A 4 -3.580 4.832 0.177 1.00 0.00 C ATOM 67 O ASP A 4 -4.475 5.244 -0.542 1.00 0.00 O ATOM 68 CB ASP A 4 -3.333 5.389 2.639 1.00 0.00 C ATOM 69 CG ASP A 4 -4.768 5.702 2.971 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.646 5.510 2.089 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -5.029 6.145 4.122 1.00 -0.50 O ATOM 0 H ASP A 4 -3.774 7.625 1.762 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.881 5.689 1.045 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.154 4.324 2.785 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.680 5.920 3.332 1.00 0.00 H new ATOM 76 N TRP A 5 -3.100 3.567 0.121 1.00 0.00 N ATOM 77 CA TRP A 5 -3.587 2.611 -0.872 1.00 0.00 C ATOM 78 C TRP A 5 -3.804 1.290 -0.190 1.00 0.00 C ATOM 79 O TRP A 5 -3.449 1.185 0.972 1.00 0.00 O ATOM 80 CB TRP A 5 -2.576 2.479 -2.038 1.00 0.00 C ATOM 81 CG TRP A 5 -1.199 2.108 -1.564 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.317 2.968 -1.036 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.530 0.758 -1.599 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.793 2.342 -0.754 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.722 1.038 -1.085 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.889 -0.528 -2.008 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.704 0.060 -0.957 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.119 -1.496 -1.965 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.385 -1.214 -1.436 1.00 0.00 C ATOM 0 H TRP A 5 -2.385 3.199 0.748 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.528 2.958 -1.298 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.931 1.724 -2.739 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.528 3.422 -2.582 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.497 4.020 -0.869 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.611 2.784 -0.336 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.890 -0.762 -2.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.664 0.274 -0.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.083 -2.485 -2.349 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.129 -1.996 -1.397 1.00 0.00 H new ATOM 100 N LEU A 6 -4.399 0.298 -0.894 1.00 0.00 N ATOM 101 CA LEU A 6 -4.776 -0.951 -0.244 1.00 0.00 C ATOM 102 C LEU A 6 -4.268 -2.098 -1.091 1.00 0.00 C ATOM 103 O LEU A 6 -4.829 -2.341 -2.148 1.00 0.00 O ATOM 104 CB LEU A 6 -6.314 -0.872 -0.042 1.00 0.00 C ATOM 105 CG LEU A 6 -6.846 -1.743 1.132 1.00 0.00 C ATOM 106 CD1 LEU A 6 -8.351 -1.456 1.374 1.00 0.00 C ATOM 107 CD2 LEU A 6 -6.627 -3.252 0.870 1.00 0.00 C ATOM 0 H LEU A 6 -4.619 0.348 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.332 -1.119 0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.594 0.167 0.135 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.807 -1.183 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.280 -1.475 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.711 -2.072 2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.485 -0.403 1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.916 -1.691 0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.012 -3.827 1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.153 -3.544 -0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.562 -3.450 0.752 1.00 0.00 H new ATOM 119 N CYS A 7 -3.197 -2.796 -0.637 1.00 0.00 N ATOM 120 CA CYS A 7 -2.598 -3.851 -1.448 1.00 0.00 C ATOM 121 C CYS A 7 -3.665 -4.809 -1.911 1.00 0.00 C ATOM 122 O CYS A 7 -4.410 -5.291 -1.075 1.00 0.00 O ATOM 123 CB CYS A 7 -1.481 -4.549 -0.621 1.00 0.00 C ATOM 124 SG CYS A 7 -0.530 -5.821 -1.513 1.00 -1.00 S ATOM 0 H CYS A 7 -2.749 -2.643 0.266 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.138 -3.435 -2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.789 -3.788 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.935 -5.008 0.257 1.00 0.00 H new ATOM 129 N ASN A 8 -3.767 -5.083 -3.232 1.00 0.00 N ATOM 130 CA ASN A 8 -4.814 -5.979 -3.714 1.00 0.00 C ATOM 131 C ASN A 8 -4.399 -7.429 -3.578 1.00 0.00 C ATOM 132 O ASN A 8 -5.224 -8.288 -3.849 1.00 0.00 O ATOM 133 CB ASN A 8 -5.170 -5.658 -5.194 1.00 0.00 C ATOM 134 CG ASN A 8 -6.659 -5.567 -5.409 1.00 0.00 C ATOM 135 OD1 ASN A 8 -7.149 -4.498 -5.739 1.00 0.00 O ATOM 136 ND2 ASN A 8 -7.411 -6.670 -5.227 1.00 0.00 N ATOM 0 H ASN A 8 -3.153 -4.705 -3.954 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.699 -5.820 -3.097 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.704 -4.716 -5.483 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.757 -6.431 -5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.421 -6.627 -5.365 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.971 -7.548 -4.951 1.00 0.00 H new ATOM 143 N LYS A 9 -3.140 -7.716 -3.173 1.00 0.00 N ATOM 144 CA LYS A 9 -2.661 -9.091 -3.080 1.00 0.00 C ATOM 145 C LYS A 9 -2.984 -9.624 -1.703 1.00 0.00 C ATOM 146 O LYS A 9 -3.525 -10.716 -1.631 1.00 0.00 O ATOM 147 CB LYS A 9 -1.146 -9.071 -3.448 1.00 0.00 C ATOM 148 CG LYS A 9 -0.602 -10.398 -4.051 1.00 0.00 C ATOM 149 CD LYS A 9 -0.101 -11.406 -2.985 1.00 0.00 C ATOM 150 CE LYS A 9 1.390 -11.154 -2.632 1.00 0.00 C ATOM 151 NZ LYS A 9 1.866 -12.122 -1.623 1.00 1.00 N ATOM 0 H LYS A 9 -2.451 -7.011 -2.910 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.149 -9.775 -3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.971 -8.266 -4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.572 -8.834 -2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.388 -10.868 -4.642 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.216 -10.168 -4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.710 -11.321 -2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.223 -12.423 -3.357 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.999 -11.233 -3.533 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.511 -10.139 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.865 -11.932 -1.404 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 1.298 -12.028 -0.757 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 1.771 -13.088 -1.997 1.00 1.00 H new ATOM 165 N CYS A 10 -2.681 -8.865 -0.621 1.00 0.00 N ATOM 166 CA CYS A 10 -3.043 -9.291 0.733 1.00 0.00 C ATOM 167 C CYS A 10 -4.139 -8.465 1.375 1.00 0.00 C ATOM 168 O CYS A 10 -4.476 -8.743 2.515 1.00 0.00 O ATOM 169 CB CYS A 10 -1.783 -9.199 1.618 1.00 0.00 C ATOM 170 SG CYS A 10 -1.456 -7.462 2.041 1.00 -1.00 S ATOM 0 H CYS A 10 -2.194 -7.970 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.429 -10.307 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.922 -9.785 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.927 -9.623 1.093 1.00 0.00 H new ATOM 175 N CYS A 11 -4.714 -7.453 0.691 1.00 0.00 N ATOM 176 CA CYS A 11 -5.832 -6.717 1.272 1.00 0.00 C ATOM 177 C CYS A 11 -5.483 -6.012 2.567 1.00 0.00 C ATOM 178 O CYS A 11 -6.222 -6.167 3.526 1.00 0.00 O ATOM 179 CB CYS A 11 -7.048 -7.672 1.409 1.00 0.00 C ATOM 180 SG CYS A 11 -8.604 -6.716 1.389 1.00 0.00 S ATOM 0 H CYS A 11 -4.426 -7.141 -0.237 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.097 -5.904 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.046 -8.395 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.972 -8.239 2.337 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.613 -7.527 1.502 1.00 0.00 H new ATOM 186 N LEU A 12 -4.373 -5.230 2.603 1.00 0.00 N ATOM 187 CA LEU A 12 -3.985 -4.500 3.814 1.00 0.00 C ATOM 188 C LEU A 12 -3.762 -3.047 3.455 1.00 0.00 C ATOM 189 O LEU A 12 -3.264 -2.788 2.372 1.00 0.00 O ATOM 190 CB LEU A 12 -2.706 -5.162 4.387 1.00 0.00 C ATOM 191 CG LEU A 12 -2.227 -4.682 5.790 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.599 -3.259 5.817 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.294 -4.836 6.903 1.00 0.00 C ATOM 0 H LEU A 12 -3.744 -5.097 1.811 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.763 -4.539 4.576 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.875 -6.238 4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.894 -4.999 3.678 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.417 -5.376 6.015 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.297 -3.014 6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.727 -3.234 5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.333 -2.531 5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.886 -4.481 7.849 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.176 -4.250 6.645 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.571 -5.886 6.998 1.00 0.00 H new ATOM 205 N ASN A 13 -4.140 -2.097 4.342 1.00 0.00 N ATOM 206 CA ASN A 13 -4.062 -0.681 3.996 1.00 0.00 C ATOM 207 C ASN A 13 -2.671 -0.157 4.265 1.00 0.00 C ATOM 208 O ASN A 13 -2.242 -0.227 5.405 1.00 0.00 O ATOM 209 CB ASN A 13 -5.185 0.082 4.744 1.00 0.00 C ATOM 210 CG ASN A 13 -5.699 1.241 3.930 1.00 0.00 C ATOM 211 OD1 ASN A 13 -6.695 1.073 3.245 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.055 2.423 3.972 1.00 0.00 N ATOM 0 H ASN A 13 -4.493 -2.291 5.279 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.232 -0.526 2.931 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.005 -0.601 4.966 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.806 0.446 5.699 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.397 3.210 3.421 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.225 2.531 4.555 1.00 0.00 H new ATOM 219 N ASN A 14 -1.956 0.347 3.229 1.00 0.00 N ATOM 220 CA ASN A 14 -0.550 0.725 3.380 1.00 0.00 C ATOM 221 C ASN A 14 -0.455 2.219 3.231 1.00 0.00 C ATOM 222 O ASN A 14 -1.322 2.765 2.568 1.00 0.00 O ATOM 223 CB ASN A 14 0.278 0.084 2.235 1.00 0.00 C ATOM 224 CG ASN A 14 -0.434 -1.149 1.746 1.00 0.00 C ATOM 225 OD1 ASN A 14 -1.119 -1.056 0.740 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.327 -2.295 2.444 1.00 0.00 N ATOM 0 H ASN A 14 -2.335 0.496 2.294 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.175 0.394 4.348 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.404 0.795 1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.276 -0.173 2.590 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.829 -3.128 2.137 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.256 -2.330 3.280 1.00 0.00 H new ATOM 233 N PHE A 15 0.567 2.897 3.798 1.00 0.00 N ATOM 234 CA PHE A 15 0.631 4.345 3.618 1.00 0.00 C ATOM 235 C PHE A 15 1.065 4.684 2.216 1.00 0.00 C ATOM 236 O PHE A 15 1.641 3.848 1.538 1.00 0.00 O ATOM 237 CB PHE A 15 1.579 5.050 4.624 1.00 0.00 C ATOM 238 CG PHE A 15 0.880 5.261 5.969 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.183 6.165 6.055 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.292 4.577 7.116 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.875 6.331 7.253 1.00 0.00 C ATOM 242 CE2 PHE A 15 0.608 4.750 8.319 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.488 5.612 8.386 1.00 0.00 C ATOM 0 H PHE A 15 1.316 2.484 4.353 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.378 4.713 3.806 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.478 4.450 4.766 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.897 6.011 4.219 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.470 6.739 5.186 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.142 3.913 7.071 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.709 7.015 7.305 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.927 4.215 9.201 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.035 5.722 9.311 1.00 0.00 H new ATOM 253 N ARG A 16 0.791 5.933 1.778 1.00 0.00 N ATOM 254 CA ARG A 16 1.241 6.361 0.460 1.00 0.00 C ATOM 255 C ARG A 16 2.745 6.386 0.433 1.00 0.00 C ATOM 256 O ARG A 16 3.329 5.915 -0.530 1.00 0.00 O ATOM 257 CB ARG A 16 0.695 7.767 0.101 1.00 0.00 C ATOM 258 CG ARG A 16 0.861 8.045 -1.415 1.00 0.00 C ATOM 259 CD ARG A 16 0.971 9.566 -1.676 1.00 0.00 C ATOM 260 NE ARG A 16 1.005 9.870 -3.105 1.00 0.00 N ATOM 261 CZ ARG A 16 1.338 11.047 -3.585 1.00 1.00 C ATOM 262 NH1 ARG A 16 1.636 12.075 -2.826 1.00 0.00 N ATOM 263 NH2 ARG A 16 1.377 11.207 -4.887 1.00 0.00 N ATOM 0 H ARG A 16 0.275 6.635 2.309 1.00 0.00 H new ATOM 0 HA ARG A 16 0.860 5.653 -0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.358 7.836 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.225 8.527 0.676 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.752 7.540 -1.788 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.011 7.636 -1.961 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.125 10.076 -1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.873 9.952 -1.201 1.00 0.00 H new ATOM 0 HE ARG A 16 0.758 9.131 -3.763 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.616 11.982 -1.810 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.888 12.967 -3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.151 10.427 -5.504 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.633 12.112 -5.282 1.00 0.00 H new ATOM 277 N LYS A 17 3.381 6.936 1.491 1.00 0.00 N ATOM 278 CA LYS A 17 4.837 7.034 1.501 1.00 0.00 C ATOM 279 C LYS A 17 5.467 5.720 1.101 1.00 0.00 C ATOM 280 O LYS A 17 6.497 5.736 0.449 1.00 0.00 O ATOM 281 CB LYS A 17 5.376 7.514 2.880 1.00 0.00 C ATOM 282 CG LYS A 17 5.447 6.362 3.913 1.00 0.00 C ATOM 283 CD LYS A 17 5.715 6.850 5.359 1.00 0.00 C ATOM 284 CE LYS A 17 6.118 5.636 6.237 1.00 0.00 C ATOM 285 NZ LYS A 17 6.080 5.913 7.686 1.00 1.00 N ATOM 0 H LYS A 17 2.916 7.306 2.320 1.00 0.00 H new ATOM 0 HA LYS A 17 5.118 7.787 0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.369 7.945 2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.733 8.305 3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.509 5.807 3.892 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.235 5.668 3.619 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.509 7.597 5.363 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.824 7.329 5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.450 4.803 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.124 5.319 5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.360 5.060 8.210 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 6.737 6.688 7.909 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 5.116 6.187 7.962 1.00 1.00 H new ATOM 299 N ARG A 18 4.857 4.574 1.481 1.00 0.00 N ATOM 300 CA ARG A 18 5.429 3.284 1.118 1.00 0.00 C ATOM 301 C ARG A 18 5.066 2.956 -0.312 1.00 0.00 C ATOM 302 O ARG A 18 3.885 2.787 -0.574 1.00 0.00 O ATOM 303 CB ARG A 18 4.832 2.172 2.019 1.00 0.00 C ATOM 304 CG ARG A 18 5.302 2.255 3.497 1.00 0.00 C ATOM 305 CD ARG A 18 6.493 1.300 3.787 1.00 0.00 C ATOM 306 NE ARG A 18 7.643 1.590 2.936 1.00 0.00 N ATOM 307 CZ ARG A 18 8.529 2.530 3.182 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.470 3.333 4.217 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.531 2.677 2.348 1.00 0.00 N ATOM 0 H ARG A 18 3.994 4.528 2.023 1.00 0.00 H new ATOM 0 HA ARG A 18 6.511 3.336 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.744 2.235 1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.107 1.199 1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.595 3.279 3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.470 2.006 4.156 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.784 1.390 4.834 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.177 0.268 3.632 1.00 0.00 H new ATOM 0 HE ARG A 18 7.768 1.026 2.095 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.705 3.247 4.886 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.189 4.043 4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.609 2.070 1.532 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.232 3.399 2.515 1.00 0.00 H new ATOM 323 N LEU A 19 6.044 2.827 -1.241 1.00 0.00 N ATOM 324 CA LEU A 19 5.706 2.295 -2.561 1.00 0.00 C ATOM 325 C LEU A 19 5.384 0.818 -2.490 1.00 0.00 C ATOM 326 O LEU A 19 4.869 0.325 -3.483 1.00 0.00 O ATOM 327 CB LEU A 19 6.822 2.441 -3.643 1.00 0.00 C ATOM 328 CG LEU A 19 6.700 3.726 -4.513 1.00 0.00 C ATOM 329 CD1 LEU A 19 7.301 4.951 -3.782 1.00 0.00 C ATOM 330 CD2 LEU A 19 7.402 3.518 -5.880 1.00 0.00 C ATOM 0 H LEU A 19 7.024 3.073 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 19 4.850 2.900 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.794 2.440 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.796 1.569 -4.296 1.00 0.00 H new ATOM 0 HG LEU A 19 5.641 3.920 -4.685 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.203 5.835 -4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.769 5.112 -2.845 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.355 4.769 -3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.309 4.424 -6.478 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.457 3.297 -5.717 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.934 2.686 -6.406 1.00 0.00 H new ATOM 342 N LYS A 20 5.678 0.092 -1.386 1.00 0.00 N ATOM 343 CA LYS A 20 5.506 -1.358 -1.384 1.00 0.00 C ATOM 344 C LYS A 20 4.738 -1.787 -0.166 1.00 0.00 C ATOM 345 O LYS A 20 4.675 -1.044 0.799 1.00 0.00 O ATOM 346 CB LYS A 20 6.875 -2.078 -1.494 1.00 0.00 C ATOM 347 CG LYS A 20 7.865 -1.624 -0.386 1.00 0.00 C ATOM 348 CD LYS A 20 9.230 -2.358 -0.440 1.00 0.00 C ATOM 349 CE LYS A 20 9.969 -2.137 -1.786 1.00 0.00 C ATOM 350 NZ LYS A 20 11.437 -2.158 -1.608 1.00 1.00 N ATOM 0 H LYS A 20 6.026 0.485 -0.512 1.00 0.00 H new ATOM 0 HA LYS A 20 4.925 -1.647 -2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.724 -3.155 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.311 -1.879 -2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.034 -0.551 -0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.409 -1.792 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.860 -2.009 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.071 -3.425 -0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.676 -2.912 -2.495 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.667 -1.182 -2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.900 -2.007 -2.527 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.718 -1.403 -0.951 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.727 -3.079 -1.221 1.00 1.00 H new ATOM 364 N CYS A 21 4.117 -2.982 -0.205 1.00 0.00 N ATOM 365 CA CYS A 21 3.222 -3.339 0.882 1.00 0.00 C ATOM 366 C CYS A 21 4.047 -3.604 2.114 1.00 0.00 C ATOM 367 O CYS A 21 5.109 -4.191 1.983 1.00 0.00 O ATOM 368 CB CYS A 21 2.370 -4.569 0.500 1.00 0.00 C ATOM 369 SG CYS A 21 1.178 -4.899 1.828 1.00 -1.00 S ATOM 0 H CYS A 21 4.218 -3.678 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 21 2.532 -2.520 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.847 -4.387 -0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.011 -5.437 0.345 1.00 0.00 H new ATOM 374 N PHE A 22 3.565 -3.178 3.304 1.00 0.00 N ATOM 375 CA PHE A 22 4.291 -3.427 4.547 1.00 0.00 C ATOM 376 C PHE A 22 3.692 -4.601 5.284 1.00 0.00 C ATOM 377 O PHE A 22 3.675 -4.596 6.504 1.00 0.00 O ATOM 378 CB PHE A 22 4.254 -2.116 5.370 1.00 0.00 C ATOM 379 CG PHE A 22 5.038 -2.191 6.689 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.419 -2.409 6.675 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.380 -2.033 7.910 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.125 -2.518 7.873 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.090 -2.115 9.114 1.00 0.00 C ATOM 384 CZ PHE A 22 6.464 -2.370 9.094 1.00 0.00 C ATOM 0 H PHE A 22 2.689 -2.669 3.418 1.00 0.00 H new ATOM 0 HA PHE A 22 5.329 -3.698 4.356 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.658 -1.305 4.763 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.216 -1.864 5.589 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.941 -2.493 5.733 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.316 -1.846 7.926 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.186 -2.718 7.856 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.577 -1.982 10.055 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.013 -2.452 10.020 1.00 0.00 H new ATOM 394 N ARG A 23 3.215 -5.622 4.535 1.00 0.00 N ATOM 395 CA ARG A 23 2.708 -6.850 5.139 1.00 0.00 C ATOM 396 C ARG A 23 3.223 -7.992 4.286 1.00 0.00 C ATOM 397 O ARG A 23 4.021 -8.764 4.793 1.00 0.00 O ATOM 398 CB ARG A 23 1.160 -6.854 5.300 1.00 0.00 C ATOM 399 CG ARG A 23 0.706 -8.063 6.176 1.00 0.00 C ATOM 400 CD ARG A 23 -0.568 -8.823 5.699 1.00 0.00 C ATOM 401 NE ARG A 23 -1.836 -8.437 6.322 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.960 -9.097 6.125 1.00 1.00 C ATOM 403 NH1 ARG A 23 -3.064 -10.122 5.311 1.00 0.00 N ATOM 404 NH2 ARG A 23 -4.039 -8.733 6.778 1.00 0.00 N ATOM 0 H ARG A 23 3.176 -5.608 3.516 1.00 0.00 H new ATOM 0 HA ARG A 23 3.068 -6.950 6.163 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.834 -5.921 5.760 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.686 -6.909 4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.529 -8.775 6.229 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.530 -7.704 7.190 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.663 -8.686 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.414 -9.888 5.873 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.850 -7.622 6.935 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.248 -10.445 4.791 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.961 -10.595 5.198 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.001 -7.948 7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.915 -9.235 6.635 1.00 0.00 H new ATOM 418 N CYS A 24 2.811 -8.111 3.000 1.00 0.00 N ATOM 419 CA CYS A 24 3.365 -9.149 2.137 1.00 0.00 C ATOM 420 C CYS A 24 4.645 -8.739 1.446 1.00 0.00 C ATOM 421 O CYS A 24 5.319 -9.627 0.948 1.00 0.00 O ATOM 422 CB CYS A 24 2.332 -9.608 1.081 1.00 0.00 C ATOM 423 SG CYS A 24 1.863 -8.305 -0.110 1.00 -1.00 S ATOM 0 H CYS A 24 2.114 -7.511 2.558 1.00 0.00 H new ATOM 0 HA CYS A 24 3.608 -9.979 2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.740 -10.458 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.436 -9.959 1.592 1.00 0.00 H new ATOM 428 N GLY A 25 5.020 -7.440 1.383 1.00 0.00 N ATOM 429 CA GLY A 25 6.250 -7.055 0.691 1.00 0.00 C ATOM 430 C GLY A 25 6.040 -6.737 -0.768 1.00 0.00 C ATOM 431 O GLY A 25 6.756 -5.890 -1.276 1.00 0.00 O ATOM 0 H GLY A 25 4.497 -6.667 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.680 -6.185 1.187 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.976 -7.863 0.779 1.00 0.00 H new ATOM 435 N ALA A 26 5.098 -7.408 -1.468 1.00 0.00 N ATOM 436 CA ALA A 26 4.947 -7.164 -2.901 1.00 0.00 C ATOM 437 C ALA A 26 4.734 -5.706 -3.205 1.00 0.00 C ATOM 438 O ALA A 26 4.308 -4.974 -2.327 1.00 0.00 O ATOM 439 CB ALA A 26 3.756 -7.964 -3.487 1.00 0.00 C ATOM 0 H ALA A 26 4.457 -8.096 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 26 5.878 -7.494 -3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.671 -7.760 -4.554 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.923 -9.030 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.835 -7.665 -2.986 1.00 0.00 H new ATOM 445 N ASP A 27 5.051 -5.276 -4.449 1.00 0.00 N ATOM 446 CA ASP A 27 4.931 -3.859 -4.772 1.00 0.00 C ATOM 447 C ASP A 27 3.492 -3.538 -5.087 1.00 0.00 C ATOM 448 O ASP A 27 2.705 -4.454 -5.266 1.00 0.00 O ATOM 449 CB ASP A 27 5.857 -3.506 -5.965 1.00 0.00 C ATOM 450 CG ASP A 27 6.017 -2.017 -6.115 1.00 0.00 C ATOM 451 OD1 ASP A 27 6.830 -1.424 -5.354 1.00 -0.50 O ATOM 452 OD2 ASP A 27 5.325 -1.422 -6.984 1.00 -0.50 O ATOM 0 H ASP A 27 5.378 -5.872 -5.209 1.00 0.00 H new ATOM 0 HA ASP A 27 5.242 -3.259 -3.917 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.834 -3.965 -5.817 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.444 -3.923 -6.884 1.00 0.00 H new ATOM 457 N LYS A 28 3.147 -2.237 -5.169 1.00 0.00 N ATOM 458 CA LYS A 28 1.801 -1.856 -5.586 1.00 0.00 C ATOM 459 C LYS A 28 1.486 -2.463 -6.929 1.00 0.00 C ATOM 460 O LYS A 28 0.342 -2.835 -7.136 1.00 0.00 O ATOM 461 CB LYS A 28 1.695 -0.313 -5.707 1.00 0.00 C ATOM 462 CG LYS A 28 1.739 0.325 -4.292 1.00 0.00 C ATOM 463 CD LYS A 28 2.225 1.795 -4.261 1.00 0.00 C ATOM 464 CE LYS A 28 1.131 2.791 -4.729 1.00 0.00 C ATOM 465 NZ LYS A 28 1.723 3.854 -5.568 1.00 1.00 N ATOM 0 H LYS A 28 3.770 -1.458 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 28 1.095 -2.218 -4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.514 0.071 -6.316 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.768 -0.041 -6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.741 0.277 -3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.394 -0.273 -3.658 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.535 2.051 -3.248 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.103 1.898 -4.899 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.364 2.260 -5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.640 3.234 -3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.977 4.512 -5.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 2.438 4.372 -5.019 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 2.171 3.427 -6.404 1.00 1.00 H new ATOM 479 N PHE A 29 2.483 -2.570 -7.838 1.00 0.00 N ATOM 480 CA PHE A 29 2.232 -3.127 -9.164 1.00 0.00 C ATOM 481 C PHE A 29 2.750 -4.543 -9.271 1.00 0.00 C ATOM 482 O PHE A 29 3.121 -4.944 -10.361 1.00 0.00 O ATOM 483 CB PHE A 29 2.892 -2.177 -10.200 1.00 0.00 C ATOM 484 CG PHE A 29 1.979 -1.938 -11.407 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.875 -1.092 -11.260 1.00 0.00 C ATOM 486 CD2 PHE A 29 2.234 -2.532 -12.645 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.062 -0.796 -12.355 1.00 0.00 C ATOM 488 CE2 PHE A 29 1.423 -2.234 -13.743 1.00 0.00 C ATOM 489 CZ PHE A 29 0.344 -1.360 -13.601 1.00 0.00 C ATOM 0 H PHE A 29 3.447 -2.281 -7.671 1.00 0.00 H new ATOM 0 HA PHE A 29 1.161 -3.191 -9.358 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.125 -1.224 -9.724 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.837 -2.604 -10.536 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.650 -0.665 -10.294 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.058 -3.222 -12.754 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.783 -0.133 -12.239 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.631 -2.681 -14.704 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.273 -1.120 -14.455 1.00 0.00 H new ATOM 499 N ASP A 30 2.783 -5.311 -8.155 1.00 0.00 N ATOM 500 CA ASP A 30 3.302 -6.679 -8.171 1.00 0.00 C ATOM 501 C ASP A 30 4.823 -6.693 -8.334 1.00 0.00 C ATOM 502 O ASP A 30 5.542 -7.111 -7.427 1.00 0.00 O ATOM 503 CB ASP A 30 2.571 -7.609 -9.178 1.00 0.00 C ATOM 504 CG ASP A 30 2.834 -9.071 -8.925 1.00 0.00 C ATOM 505 OD1 ASP A 30 3.730 -9.408 -8.102 1.00 -0.50 O ATOM 506 OD2 ASP A 30 2.133 -9.906 -9.558 1.00 -0.50 O ATOM 0 H ASP A 30 2.455 -4.998 -7.241 1.00 0.00 H new ATOM 0 HA ASP A 30 3.080 -7.109 -7.194 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.498 -7.423 -9.123 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.886 -7.358 -10.191 1.00 0.00 H new HETATM 511 N NH2 A 31 5.363 -6.241 -9.487 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 1.984 1.315 7.681 1.00 0.00 C HETATM 516 C2 AQN A 32 0.770 1.488 8.352 1.00 0.00 C HETATM 517 C3 AQN A 32 -0.490 1.757 7.568 1.00 0.00 C HETATM 518 O3 AQN A 32 -0.427 1.961 6.367 1.00 0.00 O HETATM 519 C4 AQN A 32 -1.821 1.792 8.280 1.00 0.00 C HETATM 520 C5 AQN A 32 -2.985 1.968 7.537 1.00 0.00 C HETATM 521 C6 AQN A 32 -4.235 1.964 8.161 1.00 0.00 C HETATM 522 C7 AQN A 32 -4.309 1.818 9.548 1.00 0.00 C HETATM 523 C8 AQN A 32 -3.141 1.672 10.299 1.00 0.00 C HETATM 524 C9 AQN A 32 -1.896 1.655 9.666 1.00 0.00 C HETATM 525 C10 AQN A 32 -0.620 1.494 10.458 1.00 0.00 C HETATM 526 O10 AQN A 32 -0.678 1.424 11.675 1.00 0.00 O HETATM 527 C11 AQN A 32 0.714 1.428 9.746 1.00 0.00 C HETATM 528 C12 AQN A 32 1.905 1.306 10.465 1.00 0.00 C HETATM 529 C13 AQN A 32 3.131 1.249 9.801 1.00 0.00 C HETATM 530 C14 AQN A 32 3.178 1.260 8.406 1.00 0.00 C HETATM 531 S15 AQN A 32 4.743 1.270 7.565 1.00 0.00 S HETATM 532 OS1 AQN A 32 4.547 0.723 6.240 1.00 0.00 O HETATM 533 OS2 AQN A 32 4.984 2.746 7.452 1.00 -1.00 O HETATM 534 OS3 AQN A 32 5.753 0.701 8.434 1.00 0.00 O HETATM 0 HOS3 AQN A 32 5.783 -0.271 8.309 1.00 0.00 H new HETATM 0 H8 AQN A 32 -3.201 1.571 11.383 1.00 0.00 H new HETATM 0 H7 AQN A 32 -5.279 1.818 10.045 1.00 0.00 H new HETATM 0 H6 AQN A 32 -5.145 2.074 7.570 1.00 0.00 H new HETATM 0 H5 AQN A 32 -2.921 2.110 6.458 1.00 0.00 H new HETATM 0 H13 AQN A 32 4.056 1.196 10.374 1.00 0.00 H new HETATM 0 H12 AQN A 32 1.877 1.255 11.553 1.00 0.00 H new HETATM 0 H1 AQN A 32 2.000 1.223 6.595 1.00 0.00 H new HETATM 542 ZN ZN A 33 0.243 -6.697 0.565 1.00 2.00 ZN