USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=6 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+ -166:sc= 0 (180deg=-0.136) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0612) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0814 K(o=-0.081,f=-2.3) USER MOD Single : A 14 ASN :FLIP amide:sc= 1.46 F(o=-0.53,f=1.5) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0431) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 AQN OS3 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.122 15.210 2.233 1.00 0.00 C HETATM 2 O ACE A 0 -1.263 15.161 2.715 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.949 16.035 2.906 1.00 0.00 C HETATM 0 H1 ACE A 0 1.779 15.389 3.193 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.306 16.800 2.217 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.536 16.512 3.795 1.00 0.00 H new ATOM 7 N LYS A 1 0.272 14.569 1.117 1.00 0.00 N ATOM 8 CA LYS A 1 -0.661 13.737 0.367 1.00 0.00 C ATOM 9 C LYS A 1 -0.461 12.301 0.790 1.00 0.00 C ATOM 10 O LYS A 1 0.290 11.586 0.144 1.00 0.00 O ATOM 11 CB LYS A 1 -0.402 13.957 -1.147 1.00 0.00 C ATOM 12 CG LYS A 1 -1.391 13.150 -2.028 1.00 0.00 C ATOM 13 CD LYS A 1 -1.516 13.710 -3.472 1.00 0.00 C ATOM 14 CE LYS A 1 -0.216 13.743 -4.313 1.00 0.00 C ATOM 15 NZ LYS A 1 0.657 14.924 -4.095 1.00 1.00 N ATOM 0 H LYS A 1 1.214 14.615 0.728 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.700 14.000 0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.492 15.018 -1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.620 13.663 -1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.063 12.112 -2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.374 13.153 -1.557 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.254 13.113 -4.007 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.910 14.725 -3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.359 12.843 -4.096 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.486 13.702 -5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.365 14.978 -4.855 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 0.079 15.788 -4.098 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 1.140 14.834 -3.178 1.00 1.00 H new ATOM 29 N PHE A 2 -1.136 11.875 1.884 1.00 0.00 N ATOM 30 CA PHE A 2 -1.027 10.495 2.346 1.00 0.00 C ATOM 31 C PHE A 2 -2.178 9.728 1.744 1.00 0.00 C ATOM 32 O PHE A 2 -3.061 9.292 2.466 1.00 0.00 O ATOM 33 CB PHE A 2 -1.078 10.438 3.894 1.00 0.00 C ATOM 34 CG PHE A 2 0.211 10.999 4.510 1.00 0.00 C ATOM 35 CD1 PHE A 2 0.399 12.381 4.618 1.00 0.00 C ATOM 36 CD2 PHE A 2 1.203 10.136 4.984 1.00 0.00 C ATOM 37 CE1 PHE A 2 1.561 12.892 5.204 1.00 0.00 C ATOM 38 CE2 PHE A 2 2.349 10.643 5.600 1.00 0.00 C ATOM 39 CZ PHE A 2 2.531 12.023 5.707 1.00 0.00 C ATOM 0 H PHE A 2 -1.749 12.465 2.446 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.077 10.058 2.037 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.935 11.008 4.254 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.221 9.407 4.219 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.357 13.057 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.082 9.069 4.873 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.708 13.960 5.268 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.094 9.968 5.994 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.420 12.417 6.178 1.00 0.00 H new ATOM 49 N GLU A 3 -2.183 9.560 0.404 1.00 0.00 N ATOM 50 CA GLU A 3 -3.281 8.845 -0.239 1.00 0.00 C ATOM 51 C GLU A 3 -2.993 7.364 -0.202 1.00 0.00 C ATOM 52 O GLU A 3 -2.651 6.785 -1.221 1.00 0.00 O ATOM 53 CB GLU A 3 -3.498 9.431 -1.657 1.00 0.00 C ATOM 54 CG GLU A 3 -4.702 8.799 -2.397 1.00 0.00 C ATOM 55 CD GLU A 3 -5.196 9.793 -3.413 1.00 0.00 C ATOM 56 OE1 GLU A 3 -4.390 10.175 -4.306 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -6.385 10.201 -3.314 1.00 -0.50 O ATOM 0 H GLU A 3 -1.459 9.902 -0.228 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.225 8.978 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.651 10.507 -1.579 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.595 9.279 -2.249 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.405 7.871 -2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.494 8.549 -1.692 1.00 0.00 H new ATOM 64 N ASP A 4 -3.139 6.764 1.002 1.00 0.00 N ATOM 65 CA ASP A 4 -2.863 5.340 1.195 1.00 0.00 C ATOM 66 C ASP A 4 -3.518 4.459 0.156 1.00 0.00 C ATOM 67 O ASP A 4 -4.453 4.919 -0.481 1.00 0.00 O ATOM 68 CB ASP A 4 -3.374 4.923 2.600 1.00 0.00 C ATOM 69 CG ASP A 4 -4.838 5.270 2.729 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.692 4.478 2.252 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -5.146 6.346 3.307 1.00 -0.50 O ATOM 0 H ASP A 4 -3.445 7.250 1.845 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.786 5.202 1.098 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.229 3.853 2.748 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.799 5.433 3.373 1.00 0.00 H new ATOM 76 N TRP A 5 -3.042 3.200 -0.011 1.00 0.00 N ATOM 77 CA TRP A 5 -3.610 2.306 -1.018 1.00 0.00 C ATOM 78 C TRP A 5 -3.792 0.915 -0.472 1.00 0.00 C ATOM 79 O TRP A 5 -3.123 0.574 0.490 1.00 0.00 O ATOM 80 CB TRP A 5 -2.713 2.242 -2.275 1.00 0.00 C ATOM 81 CG TRP A 5 -1.248 2.042 -1.976 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.341 3.027 -1.906 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.495 0.757 -1.743 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.847 2.530 -1.695 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.813 1.185 -1.630 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.827 -0.595 -1.653 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.880 0.300 -1.498 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.236 -1.498 -1.558 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.565 -1.062 -1.529 1.00 0.00 C ATOM 0 H TRP A 5 -2.280 2.798 0.534 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.584 2.712 -1.292 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.057 1.428 -2.913 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.834 3.165 -2.842 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.562 4.079 -2.009 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.694 3.089 -1.592 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.854 -0.928 -1.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.896 0.647 -1.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.026 -2.556 -1.506 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.362 -1.791 -1.531 1.00 0.00 H new ATOM 100 N LEU A 6 -4.696 0.121 -1.099 1.00 0.00 N ATOM 101 CA LEU A 6 -4.962 -1.229 -0.625 1.00 0.00 C ATOM 102 C LEU A 6 -4.141 -2.187 -1.448 1.00 0.00 C ATOM 103 O LEU A 6 -4.137 -2.038 -2.660 1.00 0.00 O ATOM 104 CB LEU A 6 -6.474 -1.575 -0.750 1.00 0.00 C ATOM 105 CG LEU A 6 -6.898 -2.671 0.269 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.261 -2.050 1.639 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.107 -3.486 -0.251 1.00 0.00 C ATOM 0 H LEU A 6 -5.236 0.400 -1.918 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.692 -1.306 0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.068 -0.676 -0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.687 -1.917 -1.763 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.044 -3.337 0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.553 -2.840 2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.397 -1.520 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.089 -1.352 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.378 -4.244 0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.953 -2.818 -0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.842 -3.971 -1.191 1.00 0.00 H new ATOM 119 N CYS A 7 -3.436 -3.159 -0.831 1.00 0.00 N ATOM 120 CA CYS A 7 -2.594 -4.039 -1.636 1.00 0.00 C ATOM 121 C CYS A 7 -3.476 -4.908 -2.488 1.00 0.00 C ATOM 122 O CYS A 7 -4.621 -5.104 -2.112 1.00 0.00 O ATOM 123 CB CYS A 7 -1.690 -4.910 -0.729 1.00 0.00 C ATOM 124 SG CYS A 7 -0.414 -5.787 -1.690 1.00 -1.00 S ATOM 0 H CYS A 7 -3.436 -3.342 0.172 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.946 -3.438 -2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.212 -4.280 0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.303 -5.634 -0.192 1.00 0.00 H new ATOM 129 N ASN A 8 -2.941 -5.429 -3.621 1.00 0.00 N ATOM 130 CA ASN A 8 -3.713 -6.338 -4.468 1.00 0.00 C ATOM 131 C ASN A 8 -3.214 -7.745 -4.221 1.00 0.00 C ATOM 132 O ASN A 8 -3.131 -8.531 -5.150 1.00 0.00 O ATOM 133 CB ASN A 8 -3.579 -5.854 -5.943 1.00 0.00 C ATOM 134 CG ASN A 8 -4.922 -5.786 -6.628 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.668 -6.752 -6.562 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.268 -4.665 -7.300 1.00 0.00 N ATOM 0 H ASN A 8 -1.997 -5.233 -3.954 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.778 -6.340 -4.237 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.109 -4.871 -5.963 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.924 -6.531 -6.491 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.172 -4.610 -7.769 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.625 -3.874 -7.338 1.00 0.00 H new ATOM 143 N LYS A 9 -2.882 -8.067 -2.949 1.00 0.00 N ATOM 144 CA LYS A 9 -2.324 -9.376 -2.619 1.00 0.00 C ATOM 145 C LYS A 9 -2.870 -9.782 -1.266 1.00 0.00 C ATOM 146 O LYS A 9 -3.558 -10.790 -1.218 1.00 0.00 O ATOM 147 CB LYS A 9 -0.771 -9.293 -2.689 1.00 0.00 C ATOM 148 CG LYS A 9 -0.130 -10.495 -3.432 1.00 0.00 C ATOM 149 CD LYS A 9 -0.218 -11.802 -2.602 1.00 0.00 C ATOM 150 CE LYS A 9 0.123 -13.042 -3.470 1.00 0.00 C ATOM 151 NZ LYS A 9 -0.934 -13.356 -4.462 1.00 1.00 N ATOM 0 H LYS A 9 -2.993 -7.440 -2.152 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.614 -10.152 -3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.485 -8.369 -3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.370 -9.243 -1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.631 -10.639 -4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.915 -10.272 -3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.469 -11.746 -1.757 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.222 -11.908 -2.191 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.064 -12.867 -3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.274 -13.904 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.731 -14.273 -4.907 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.857 -13.400 -3.984 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -0.957 -12.615 -5.191 1.00 1.00 H new ATOM 165 N CYS A 10 -2.606 -9.011 -0.179 1.00 0.00 N ATOM 166 CA CYS A 10 -3.220 -9.293 1.123 1.00 0.00 C ATOM 167 C CYS A 10 -4.228 -8.245 1.552 1.00 0.00 C ATOM 168 O CYS A 10 -4.579 -8.222 2.721 1.00 0.00 O ATOM 169 CB CYS A 10 -2.109 -9.419 2.192 1.00 0.00 C ATOM 170 SG CYS A 10 -1.419 -7.761 2.492 1.00 -1.00 S ATOM 0 H CYS A 10 -1.981 -8.205 -0.188 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.770 -10.228 1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.514 -9.835 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.329 -10.100 1.851 1.00 0.00 H new ATOM 175 N CYS A 11 -4.726 -7.377 0.646 1.00 0.00 N ATOM 176 CA CYS A 11 -5.763 -6.424 1.033 1.00 0.00 C ATOM 177 C CYS A 11 -5.472 -5.669 2.317 1.00 0.00 C ATOM 178 O CYS A 11 -6.381 -5.502 3.116 1.00 0.00 O ATOM 179 CB CYS A 11 -7.130 -7.169 1.030 1.00 0.00 C ATOM 180 SG CYS A 11 -7.844 -7.144 -0.649 1.00 0.00 S ATOM 0 H CYS A 11 -4.431 -7.323 -0.329 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.793 -5.620 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.994 -8.198 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.815 -6.695 1.733 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.984 -7.769 -0.645 1.00 0.00 H new ATOM 186 N LEU A 12 -4.222 -5.183 2.526 1.00 0.00 N ATOM 187 CA LEU A 12 -3.906 -4.380 3.714 1.00 0.00 C ATOM 188 C LEU A 12 -3.799 -2.936 3.274 1.00 0.00 C ATOM 189 O LEU A 12 -3.171 -2.712 2.250 1.00 0.00 O ATOM 190 CB LEU A 12 -2.588 -4.937 4.340 1.00 0.00 C ATOM 191 CG LEU A 12 -2.143 -4.319 5.707 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.411 -2.961 5.576 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.269 -4.283 6.781 1.00 0.00 C ATOM 0 H LEU A 12 -3.436 -5.334 1.894 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.676 -4.436 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.703 -6.013 4.474 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.782 -4.790 3.622 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.398 -5.022 6.080 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.136 -2.599 6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.512 -3.089 4.973 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.070 -2.237 5.096 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.882 -3.841 7.699 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.103 -3.685 6.414 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.612 -5.298 6.983 1.00 0.00 H new ATOM 205 N ASN A 13 -4.377 -1.960 4.025 1.00 0.00 N ATOM 206 CA ASN A 13 -4.270 -0.558 3.623 1.00 0.00 C ATOM 207 C ASN A 13 -3.003 0.040 4.189 1.00 0.00 C ATOM 208 O ASN A 13 -2.847 -0.017 5.400 1.00 0.00 O ATOM 209 CB ASN A 13 -5.510 0.248 4.096 1.00 0.00 C ATOM 210 CG ASN A 13 -5.789 1.382 3.143 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.858 1.905 2.553 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.064 1.788 2.962 1.00 0.00 N ATOM 0 H ASN A 13 -4.903 -2.124 4.883 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.232 -0.508 2.535 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.378 -0.408 4.156 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.337 0.640 5.098 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.269 2.552 2.318 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.822 1.331 3.470 1.00 0.00 H new ATOM 219 N ASN A 14 -2.099 0.600 3.344 1.00 0.00 N ATOM 220 CA ASN A 14 -0.818 1.104 3.839 1.00 0.00 C ATOM 221 C ASN A 14 -0.505 2.445 3.222 1.00 0.00 C ATOM 222 O ASN A 14 -1.047 2.744 2.171 1.00 0.00 O ATOM 223 CB ASN A 14 0.323 0.094 3.552 1.00 0.00 C ATOM 224 CG ASN A 14 0.200 -0.423 2.141 1.00 0.00 C ATOM 225 OD1 ASN A 14 -0.360 -1.634 1.926 1.00 0.00 O flip ATOM 226 ND2 ASN A 14 0.606 0.290 1.233 1.00 0.00 N flip ATOM 0 H ASN A 14 -2.240 0.707 2.340 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.896 1.228 4.919 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.291 0.575 3.690 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.275 -0.734 4.259 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.022 1.197 1.444 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.529 -0.023 0.265 1.00 0.00 H new ATOM 233 N PHE A 15 0.352 3.264 3.876 1.00 0.00 N ATOM 234 CA PHE A 15 0.562 4.630 3.408 1.00 0.00 C ATOM 235 C PHE A 15 1.047 4.693 1.984 1.00 0.00 C ATOM 236 O PHE A 15 1.556 3.710 1.469 1.00 0.00 O ATOM 237 CB PHE A 15 1.560 5.438 4.284 1.00 0.00 C ATOM 238 CG PHE A 15 0.951 5.887 5.620 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.206 6.680 5.637 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.545 5.539 6.833 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.788 7.059 6.844 1.00 0.00 C ATOM 242 CE2 PHE A 15 0.952 5.894 8.046 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.216 6.654 8.055 1.00 0.00 C ATOM 0 H PHE A 15 0.889 3.002 4.703 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.427 5.082 3.482 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.442 4.828 4.479 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.895 6.315 3.730 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.649 7.000 4.706 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.474 4.989 6.834 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.681 7.666 6.845 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.399 5.580 8.978 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.677 6.929 8.992 1.00 0.00 H new ATOM 253 N ARG A 16 0.878 5.873 1.342 1.00 0.00 N ATOM 254 CA ARG A 16 1.320 6.017 -0.038 1.00 0.00 C ATOM 255 C ARG A 16 2.825 6.032 -0.077 1.00 0.00 C ATOM 256 O ARG A 16 3.411 5.360 -0.909 1.00 0.00 O ATOM 257 CB ARG A 16 0.780 7.299 -0.728 1.00 0.00 C ATOM 258 CG ARG A 16 0.532 7.032 -2.236 1.00 0.00 C ATOM 259 CD ARG A 16 0.181 8.320 -3.027 1.00 0.00 C ATOM 260 NE ARG A 16 -0.707 8.031 -4.161 1.00 0.00 N ATOM 261 CZ ARG A 16 -1.332 8.958 -4.854 1.00 1.00 C ATOM 262 NH1 ARG A 16 -1.157 10.238 -4.640 1.00 0.00 N ATOM 263 NH2 ARG A 16 -2.155 8.579 -5.803 1.00 0.00 N ATOM 0 H ARG A 16 0.452 6.704 1.752 1.00 0.00 H new ATOM 0 HA ARG A 16 0.918 5.167 -0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.147 7.615 -0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.494 8.114 -0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.422 6.576 -2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.280 6.313 -2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.299 9.037 -2.361 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.097 8.786 -3.390 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.847 7.056 -4.426 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.515 10.550 -3.912 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.663 10.923 -5.202 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.297 7.586 -5.988 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.653 9.277 -6.356 1.00 0.00 H new ATOM 277 N LYS A 17 3.443 6.812 0.838 1.00 0.00 N ATOM 278 CA LYS A 17 4.899 6.899 0.873 1.00 0.00 C ATOM 279 C LYS A 17 5.515 5.535 0.709 1.00 0.00 C ATOM 280 O LYS A 17 6.422 5.400 -0.096 1.00 0.00 O ATOM 281 CB LYS A 17 5.360 7.523 2.217 1.00 0.00 C ATOM 282 CG LYS A 17 6.912 7.581 2.300 1.00 0.00 C ATOM 283 CD LYS A 17 7.352 8.292 3.612 1.00 0.00 C ATOM 284 CE LYS A 17 8.897 8.415 3.721 1.00 0.00 C ATOM 285 NZ LYS A 17 9.454 9.497 2.880 1.00 1.00 N ATOM 0 H LYS A 17 2.961 7.373 1.541 1.00 0.00 H new ATOM 0 HA LYS A 17 5.227 7.532 0.049 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.949 8.528 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.969 6.936 3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.323 6.572 2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.310 8.115 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.906 9.286 3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.972 7.737 4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.169 8.595 4.761 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.352 7.468 3.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.487 9.529 2.995 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 9.222 9.316 1.882 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 9.045 10.408 3.170 1.00 1.00 H new ATOM 299 N ARG A 18 5.026 4.529 1.465 1.00 0.00 N ATOM 300 CA ARG A 18 5.581 3.191 1.299 1.00 0.00 C ATOM 301 C ARG A 18 5.414 2.788 -0.146 1.00 0.00 C ATOM 302 O ARG A 18 4.282 2.732 -0.599 1.00 0.00 O ATOM 303 CB ARG A 18 4.809 2.144 2.136 1.00 0.00 C ATOM 304 CG ARG A 18 5.117 2.197 3.656 1.00 0.00 C ATOM 305 CD ARG A 18 6.306 1.283 4.061 1.00 0.00 C ATOM 306 NE ARG A 18 7.600 1.746 3.571 1.00 0.00 N ATOM 307 CZ ARG A 18 8.309 2.696 4.144 1.00 1.00 C ATOM 308 NH1 ARG A 18 7.909 3.386 5.185 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.492 2.973 3.646 1.00 0.00 N ATOM 0 H ARG A 18 4.285 4.618 2.160 1.00 0.00 H new ATOM 0 HA ARG A 18 6.623 3.219 1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.739 2.293 1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.047 1.148 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.341 3.225 3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.229 1.898 4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.344 1.213 5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.124 0.277 3.683 1.00 0.00 H new ATOM 0 HE ARG A 18 7.979 1.306 2.732 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.996 3.199 5.601 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.511 4.109 5.579 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.838 2.457 2.837 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.065 3.704 4.068 1.00 0.00 H new ATOM 323 N LEU A 19 6.513 2.501 -0.878 1.00 0.00 N ATOM 324 CA LEU A 19 6.353 2.055 -2.259 1.00 0.00 C ATOM 325 C LEU A 19 5.880 0.616 -2.261 1.00 0.00 C ATOM 326 O LEU A 19 5.133 0.287 -3.170 1.00 0.00 O ATOM 327 CB LEU A 19 7.683 2.262 -3.036 1.00 0.00 C ATOM 328 CG LEU A 19 7.544 2.224 -4.587 1.00 0.00 C ATOM 329 CD1 LEU A 19 6.929 3.529 -5.167 1.00 0.00 C ATOM 330 CD2 LEU A 19 8.935 1.981 -5.235 1.00 0.00 C ATOM 0 H LEU A 19 7.475 2.569 -0.546 1.00 0.00 H new ATOM 0 HA LEU A 19 5.597 2.647 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.111 3.222 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.391 1.492 -2.729 1.00 0.00 H new ATOM 0 HG LEU A 19 6.863 1.407 -4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.856 3.446 -6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.935 3.681 -4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.565 4.376 -4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.832 1.955 -6.320 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.613 2.787 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.338 1.030 -4.886 1.00 0.00 H new ATOM 342 N LYS A 20 6.279 -0.231 -1.274 1.00 0.00 N ATOM 343 CA LYS A 20 5.776 -1.609 -1.213 1.00 0.00 C ATOM 344 C LYS A 20 4.832 -1.793 -0.052 1.00 0.00 C ATOM 345 O LYS A 20 4.815 -0.953 0.828 1.00 0.00 O ATOM 346 CB LYS A 20 6.893 -2.683 -1.115 1.00 0.00 C ATOM 347 CG LYS A 20 7.697 -2.859 -2.432 1.00 0.00 C ATOM 348 CD LYS A 20 8.884 -1.871 -2.541 1.00 0.00 C ATOM 349 CE LYS A 20 9.586 -2.005 -3.915 1.00 0.00 C ATOM 350 NZ LYS A 20 10.845 -1.225 -3.985 1.00 1.00 N ATOM 0 H LYS A 20 6.932 0.018 -0.531 1.00 0.00 H new ATOM 0 HA LYS A 20 5.255 -1.758 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.579 -2.411 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.445 -3.638 -0.841 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.073 -3.881 -2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.030 -2.716 -3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.527 -0.850 -2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.599 -2.065 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.802 -3.056 -4.109 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.909 -1.668 -4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.215 -1.250 -4.957 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 10.658 -0.239 -3.711 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.546 -1.638 -3.337 1.00 1.00 H new ATOM 364 N CYS A 21 4.022 -2.876 -0.022 1.00 0.00 N ATOM 365 CA CYS A 21 3.073 -3.028 1.075 1.00 0.00 C ATOM 366 C CYS A 21 3.834 -3.163 2.367 1.00 0.00 C ATOM 367 O CYS A 21 4.953 -3.651 2.330 1.00 0.00 O ATOM 368 CB CYS A 21 2.218 -4.304 0.873 1.00 0.00 C ATOM 369 SG CYS A 21 1.048 -4.534 2.247 1.00 -1.00 S ATOM 0 H CYS A 21 4.012 -3.622 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 21 2.421 -2.155 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.670 -4.233 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.870 -5.174 0.797 1.00 0.00 H new ATOM 374 N PHE A 22 3.231 -2.754 3.508 1.00 0.00 N ATOM 375 CA PHE A 22 3.877 -2.946 4.804 1.00 0.00 C ATOM 376 C PHE A 22 3.264 -4.156 5.464 1.00 0.00 C ATOM 377 O PHE A 22 2.859 -4.076 6.612 1.00 0.00 O ATOM 378 CB PHE A 22 3.739 -1.625 5.607 1.00 0.00 C ATOM 379 CG PHE A 22 4.572 -1.603 6.899 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.968 -1.683 6.838 1.00 0.00 C ATOM 381 CD2 PHE A 22 3.949 -1.481 8.142 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.728 -1.668 8.007 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.711 -1.428 9.315 1.00 0.00 C ATOM 384 CZ PHE A 22 6.102 -1.531 9.247 1.00 0.00 C ATOM 0 H PHE A 22 2.318 -2.300 3.547 1.00 0.00 H new ATOM 0 HA PHE A 22 4.945 -3.151 4.727 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.042 -0.791 4.974 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.690 -1.469 5.858 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.460 -1.757 5.879 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.872 -1.427 8.199 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.802 -1.763 7.953 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.224 -1.308 10.271 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.692 -1.505 10.151 1.00 0.00 H new ATOM 394 N ARG A 23 3.220 -5.293 4.726 1.00 0.00 N ATOM 395 CA ARG A 23 2.765 -6.555 5.301 1.00 0.00 C ATOM 396 C ARG A 23 3.367 -7.702 4.513 1.00 0.00 C ATOM 397 O ARG A 23 4.113 -8.457 5.112 1.00 0.00 O ATOM 398 CB ARG A 23 1.216 -6.688 5.364 1.00 0.00 C ATOM 399 CG ARG A 23 0.766 -7.347 6.695 1.00 0.00 C ATOM 400 CD ARG A 23 -0.635 -7.998 6.591 1.00 0.00 C ATOM 401 NE ARG A 23 -0.560 -9.207 5.778 1.00 0.00 N ATOM 402 CZ ARG A 23 -0.125 -10.371 6.207 1.00 1.00 C ATOM 403 NH1 ARG A 23 0.294 -10.593 7.430 1.00 0.00 N ATOM 404 NH2 ARG A 23 -0.106 -11.375 5.363 1.00 0.00 N ATOM 0 H ARG A 23 3.493 -5.349 3.745 1.00 0.00 H new ATOM 0 HA ARG A 23 3.105 -6.582 6.336 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.759 -5.703 5.270 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.864 -7.284 4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.494 -8.104 6.986 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.756 -6.595 7.484 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.008 -8.241 7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.341 -7.295 6.149 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.867 -9.145 4.807 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.295 -9.836 8.114 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.619 -11.522 7.697 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.423 -11.240 4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.226 -12.290 5.667 1.00 0.00 H new ATOM 418 N CYS A 24 3.068 -7.841 3.193 1.00 0.00 N ATOM 419 CA CYS A 24 3.684 -8.894 2.379 1.00 0.00 C ATOM 420 C CYS A 24 4.736 -8.364 1.424 1.00 0.00 C ATOM 421 O CYS A 24 5.175 -9.118 0.570 1.00 0.00 O ATOM 422 CB CYS A 24 2.595 -9.687 1.609 1.00 0.00 C ATOM 423 SG CYS A 24 1.944 -8.696 0.226 1.00 -1.00 S ATOM 0 H CYS A 24 2.414 -7.242 2.688 1.00 0.00 H new ATOM 0 HA CYS A 24 4.200 -9.564 3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.015 -10.619 1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.784 -9.954 2.286 1.00 0.00 H new ATOM 428 N GLY A 25 5.176 -7.091 1.545 1.00 0.00 N ATOM 429 CA GLY A 25 6.262 -6.600 0.704 1.00 0.00 C ATOM 430 C GLY A 25 5.997 -6.621 -0.783 1.00 0.00 C ATOM 431 O GLY A 25 6.970 -6.513 -1.513 1.00 0.00 O ATOM 0 H GLY A 25 4.799 -6.409 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.492 -5.576 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.151 -7.197 0.905 1.00 0.00 H new ATOM 435 N ALA A 26 4.734 -6.745 -1.252 1.00 0.00 N ATOM 436 CA ALA A 26 4.486 -6.737 -2.692 1.00 0.00 C ATOM 437 C ALA A 26 4.026 -5.362 -3.099 1.00 0.00 C ATOM 438 O ALA A 26 3.239 -4.781 -2.371 1.00 0.00 O ATOM 439 CB ALA A 26 3.386 -7.757 -3.068 1.00 0.00 C ATOM 0 H ALA A 26 3.904 -6.848 -0.669 1.00 0.00 H new ATOM 0 HA ALA A 26 5.408 -7.007 -3.206 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.220 -7.732 -4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.701 -8.758 -2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.461 -7.501 -2.552 1.00 0.00 H new ATOM 445 N ASP A 27 4.511 -4.826 -4.240 1.00 0.00 N ATOM 446 CA ASP A 27 4.067 -3.498 -4.657 1.00 0.00 C ATOM 447 C ASP A 27 2.613 -3.523 -5.056 1.00 0.00 C ATOM 448 O ASP A 27 2.143 -4.561 -5.493 1.00 0.00 O ATOM 449 CB ASP A 27 4.952 -2.933 -5.801 1.00 0.00 C ATOM 450 CG ASP A 27 4.881 -1.427 -5.891 1.00 0.00 C ATOM 451 OD1 ASP A 27 3.761 -0.873 -6.048 1.00 -0.50 O ATOM 452 OD2 ASP A 27 5.954 -0.774 -5.803 1.00 -0.50 O ATOM 0 H ASP A 27 5.183 -5.278 -4.860 1.00 0.00 H new ATOM 0 HA ASP A 27 4.175 -2.828 -3.804 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.986 -3.237 -5.641 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.636 -3.367 -6.750 1.00 0.00 H new ATOM 457 N LYS A 28 1.893 -2.386 -4.925 1.00 0.00 N ATOM 458 CA LYS A 28 0.531 -2.327 -5.442 1.00 0.00 C ATOM 459 C LYS A 28 0.488 -2.722 -6.904 1.00 0.00 C ATOM 460 O LYS A 28 -0.554 -3.206 -7.317 1.00 0.00 O ATOM 461 CB LYS A 28 -0.110 -0.912 -5.330 1.00 0.00 C ATOM 462 CG LYS A 28 0.771 0.202 -5.965 1.00 0.00 C ATOM 463 CD LYS A 28 -0.018 1.408 -6.533 1.00 0.00 C ATOM 464 CE LYS A 28 -0.699 2.259 -5.434 1.00 0.00 C ATOM 465 NZ LYS A 28 -0.801 3.666 -5.873 1.00 1.00 N ATOM 0 H LYS A 28 2.228 -1.531 -4.480 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.036 -3.024 -4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.085 -0.920 -5.818 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.282 -0.678 -4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.471 0.565 -5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.365 -0.237 -6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.660 2.041 -7.106 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.777 1.044 -7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.692 1.864 -5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.126 2.199 -4.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.259 4.230 -5.129 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 0.151 4.043 -6.056 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.367 3.718 -6.744 1.00 1.00 H new ATOM 479 N PHE A 29 1.578 -2.519 -7.690 1.00 0.00 N ATOM 480 CA PHE A 29 1.529 -2.765 -9.130 1.00 0.00 C ATOM 481 C PHE A 29 2.488 -3.882 -9.486 1.00 0.00 C ATOM 482 O PHE A 29 3.072 -3.853 -10.557 1.00 0.00 O ATOM 483 CB PHE A 29 1.871 -1.427 -9.846 1.00 0.00 C ATOM 484 CG PHE A 29 0.890 -1.095 -10.978 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.788 -1.936 -12.090 1.00 0.00 C ATOM 486 CD2 PHE A 29 0.092 0.054 -10.916 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.087 -1.628 -13.133 1.00 0.00 C ATOM 488 CE2 PHE A 29 -0.775 0.368 -11.963 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.865 -0.471 -13.074 1.00 0.00 C ATOM 0 H PHE A 29 2.480 -2.191 -7.345 1.00 0.00 H new ATOM 0 HA PHE A 29 0.540 -3.090 -9.453 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.865 -0.617 -9.116 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.881 -1.484 -10.251 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.391 -2.831 -12.142 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.148 0.701 -10.053 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.162 -2.286 -13.986 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.378 1.263 -11.913 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.534 -0.226 -13.885 1.00 0.00 H new ATOM 499 N ASP A 30 2.657 -4.883 -8.591 1.00 0.00 N ATOM 500 CA ASP A 30 3.562 -5.996 -8.883 1.00 0.00 C ATOM 501 C ASP A 30 2.782 -7.140 -9.536 1.00 0.00 C ATOM 502 O ASP A 30 3.245 -7.733 -10.509 1.00 0.00 O ATOM 503 CB ASP A 30 4.294 -6.505 -7.609 1.00 0.00 C ATOM 504 CG ASP A 30 5.789 -6.348 -7.718 1.00 0.00 C ATOM 505 OD1 ASP A 30 6.259 -5.206 -7.977 1.00 -0.50 O ATOM 506 OD2 ASP A 30 6.505 -7.372 -7.541 1.00 -0.50 O ATOM 0 H ASP A 30 2.188 -4.935 -7.687 1.00 0.00 H new ATOM 0 HA ASP A 30 4.325 -5.631 -9.571 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.934 -5.955 -6.740 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.050 -7.555 -7.446 1.00 0.00 H new HETATM 511 N NH2 A 31 1.586 -7.496 -9.014 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 2.259 2.539 7.797 1.00 0.00 C HETATM 516 C2 AQN A 32 1.059 2.591 8.509 1.00 0.00 C HETATM 517 C3 AQN A 32 -0.262 2.660 7.780 1.00 0.00 C HETATM 518 O3 AQN A 32 -0.274 2.843 6.574 1.00 0.00 O HETATM 519 C4 AQN A 32 -1.560 2.518 8.539 1.00 0.00 C HETATM 520 C5 AQN A 32 -2.776 2.442 7.855 1.00 0.00 C HETATM 521 C6 AQN A 32 -3.973 2.326 8.564 1.00 0.00 C HETATM 522 C7 AQN A 32 -3.955 2.285 9.959 1.00 0.00 C HETATM 523 C8 AQN A 32 -2.739 2.349 10.644 1.00 0.00 C HETATM 524 C9 AQN A 32 -1.540 2.462 9.936 1.00 0.00 C HETATM 525 C10 AQN A 32 -0.220 2.523 10.672 1.00 0.00 C HETATM 526 O10 AQN A 32 -0.204 2.517 11.893 1.00 0.00 O HETATM 527 C11 AQN A 32 1.081 2.588 9.905 1.00 0.00 C HETATM 528 C12 AQN A 32 2.305 2.643 10.578 1.00 0.00 C HETATM 529 C13 AQN A 32 3.500 2.700 9.859 1.00 0.00 C HETATM 530 C14 AQN A 32 3.477 2.671 8.464 1.00 0.00 C HETATM 531 S15 AQN A 32 4.975 2.753 7.519 1.00 0.00 S HETATM 532 OS1 AQN A 32 5.515 1.412 7.415 1.00 0.00 O HETATM 533 OS2 AQN A 32 4.723 3.533 6.325 1.00 0.00 O HETATM 534 OS3 AQN A 32 5.878 3.561 8.404 1.00 -1.00 O HETATM 0 HOS3 AQN A 32 6.750 3.669 7.970 1.00 -1.00 H new HETATM 0 H8 AQN A 32 -2.726 2.311 11.733 1.00 0.00 H new HETATM 0 H7 AQN A 32 -4.890 2.203 10.514 1.00 0.00 H new HETATM 0 H6 AQN A 32 -4.921 2.268 8.029 1.00 0.00 H new HETATM 0 H5 AQN A 32 -2.790 2.473 6.766 1.00 0.00 H new HETATM 0 H13 AQN A 32 4.451 2.767 10.387 1.00 0.00 H new HETATM 0 H12 AQN A 32 2.326 2.641 11.668 1.00 0.00 H new HETATM 0 H1 AQN A 32 2.244 2.395 6.717 1.00 0.00 H new HETATM 542 ZN ZN A 33 0.286 -6.641 0.752 1.00 2.00 ZN