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 X(o=0,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= -0.355 USER MOD Single : A 13 ASN : amide:sc= -0.0934 K(o=-0.093,f=-5!) USER MOD Single : A 14 ASN : amide:sc= -1.19 K(o=-1.2,f=-3.2!) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.423 15.211 2.309 1.00 0.00 C HETATM 2 O ACE A 0 -1.368 14.911 3.054 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.663 16.137 2.803 1.00 0.00 C HETATM 0 H1 ACE A 0 1.623 15.622 2.770 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.704 17.022 2.168 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.447 16.437 3.829 1.00 0.00 H new ATOM 7 N LYS A 1 -0.264 14.770 1.049 1.00 0.00 N ATOM 8 CA LYS A 1 -1.253 13.869 0.468 1.00 0.00 C ATOM 9 C LYS A 1 -0.969 12.452 0.901 1.00 0.00 C ATOM 10 O LYS A 1 -0.274 11.749 0.184 1.00 0.00 O ATOM 11 CB LYS A 1 -1.270 13.993 -1.080 1.00 0.00 C ATOM 12 CG LYS A 1 -2.317 13.028 -1.715 1.00 0.00 C ATOM 13 CD LYS A 1 -3.173 13.701 -2.818 1.00 0.00 C ATOM 14 CE LYS A 1 -2.345 14.143 -4.052 1.00 0.00 C ATOM 15 NZ LYS A 1 -3.205 14.832 -5.042 1.00 1.00 N ATOM 0 H LYS A 1 0.514 15.016 0.438 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.243 14.149 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.501 15.020 -1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.279 13.769 -1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.799 12.168 -2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.975 12.650 -0.933 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.950 13.007 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.677 14.571 -2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.541 14.808 -3.737 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.877 13.273 -4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.631 15.120 -5.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 -3.958 14.187 -5.357 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 -3.631 15.674 -4.605 1.00 1.00 H new ATOM 29 N PHE A 2 -1.522 12.013 2.055 1.00 0.00 N ATOM 30 CA PHE A 2 -1.416 10.606 2.433 1.00 0.00 C ATOM 31 C PHE A 2 -2.573 9.841 1.832 1.00 0.00 C ATOM 32 O PHE A 2 -3.359 9.257 2.559 1.00 0.00 O ATOM 33 CB PHE A 2 -1.383 10.440 3.975 1.00 0.00 C ATOM 34 CG PHE A 2 -0.115 11.057 4.574 1.00 0.00 C ATOM 35 CD1 PHE A 2 1.125 10.448 4.351 1.00 0.00 C ATOM 36 CD2 PHE A 2 -0.177 12.215 5.359 1.00 0.00 C ATOM 37 CE1 PHE A 2 2.287 10.982 4.918 1.00 0.00 C ATOM 38 CE2 PHE A 2 0.978 12.730 5.950 1.00 0.00 C ATOM 39 CZ PHE A 2 2.213 12.111 5.727 1.00 0.00 C ATOM 0 H PHE A 2 -2.030 12.601 2.716 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.480 10.205 2.046 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.262 10.913 4.413 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.430 9.381 4.230 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.185 9.561 3.738 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.124 12.713 5.508 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.243 10.517 4.727 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.918 13.606 6.579 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.108 12.509 6.182 1.00 0.00 H new ATOM 49 N GLU A 3 -2.678 9.830 0.484 1.00 0.00 N ATOM 50 CA GLU A 3 -3.685 9.010 -0.182 1.00 0.00 C ATOM 51 C GLU A 3 -3.192 7.584 -0.131 1.00 0.00 C ATOM 52 O GLU A 3 -2.651 7.086 -1.105 1.00 0.00 O ATOM 53 CB GLU A 3 -3.858 9.477 -1.651 1.00 0.00 C ATOM 54 CG GLU A 3 -4.950 8.671 -2.399 1.00 0.00 C ATOM 55 CD GLU A 3 -4.661 8.732 -3.876 1.00 0.00 C ATOM 56 OE1 GLU A 3 -4.626 9.863 -4.431 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -4.453 7.646 -4.486 1.00 -0.50 O ATOM 0 H GLU A 3 -2.085 10.372 -0.144 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.655 9.097 0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.117 10.536 -1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.909 9.374 -2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.958 7.636 -2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.937 9.084 -2.189 1.00 0.00 H new ATOM 64 N ASP A 4 -3.374 6.903 1.020 1.00 0.00 N ATOM 65 CA ASP A 4 -2.869 5.541 1.161 1.00 0.00 C ATOM 66 C ASP A 4 -3.465 4.640 0.102 1.00 0.00 C ATOM 67 O ASP A 4 -4.417 5.056 -0.540 1.00 0.00 O ATOM 68 CB ASP A 4 -3.223 5.027 2.576 1.00 0.00 C ATOM 69 CG ASP A 4 -2.664 5.902 3.667 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.981 6.911 3.340 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -2.907 5.584 4.862 1.00 -0.50 O ATOM 0 H ASP A 4 -3.856 7.271 1.840 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.787 5.535 1.029 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.307 4.973 2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.841 4.013 2.697 1.00 0.00 H new ATOM 76 N TRP A 5 -2.918 3.417 -0.094 1.00 0.00 N ATOM 77 CA TRP A 5 -3.404 2.523 -1.146 1.00 0.00 C ATOM 78 C TRP A 5 -3.666 1.161 -0.571 1.00 0.00 C ATOM 79 O TRP A 5 -3.135 0.880 0.491 1.00 0.00 O ATOM 80 CB TRP A 5 -2.378 2.384 -2.295 1.00 0.00 C ATOM 81 CG TRP A 5 -1.010 2.061 -1.763 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.122 2.976 -1.351 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.355 0.709 -1.605 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.981 2.382 -0.974 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.903 1.048 -1.141 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.731 -0.609 -1.837 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.893 0.086 -0.941 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.274 -1.576 -1.700 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.568 -1.226 -1.295 1.00 0.00 C ATOM 0 H TRP A 5 -2.150 3.039 0.460 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.321 2.954 -1.547 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.699 1.600 -2.981 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.340 3.311 -2.867 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.291 4.043 -1.333 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.797 2.868 -0.601 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.742 -0.873 -2.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.860 0.342 -0.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.046 -2.610 -1.911 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.332 -1.988 -1.255 1.00 0.00 H new ATOM 100 N LEU A 6 -4.483 0.337 -1.268 1.00 0.00 N ATOM 101 CA LEU A 6 -4.897 -0.945 -0.714 1.00 0.00 C ATOM 102 C LEU A 6 -4.202 -2.040 -1.483 1.00 0.00 C ATOM 103 O LEU A 6 -4.364 -2.095 -2.692 1.00 0.00 O ATOM 104 CB LEU A 6 -6.446 -1.029 -0.806 1.00 0.00 C ATOM 105 CG LEU A 6 -7.090 -1.902 0.316 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.987 -1.034 1.239 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.928 -3.049 -0.293 1.00 0.00 C ATOM 0 H LEU A 6 -4.855 0.543 -2.195 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.619 -1.055 0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.860 -0.022 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.723 -1.438 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.282 -2.332 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.426 -1.662 2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.384 -0.253 1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.781 -0.577 0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.367 -3.644 0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.722 -2.631 -0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.287 -3.683 -0.906 1.00 0.00 H new ATOM 119 N CYS A 7 -3.408 -2.907 -0.813 1.00 0.00 N ATOM 120 CA CYS A 7 -2.655 -3.916 -1.551 1.00 0.00 C ATOM 121 C CYS A 7 -3.615 -4.827 -2.267 1.00 0.00 C ATOM 122 O CYS A 7 -4.719 -4.993 -1.775 1.00 0.00 O ATOM 123 CB CYS A 7 -1.736 -4.675 -0.555 1.00 0.00 C ATOM 124 SG CYS A 7 -0.592 -5.891 -1.261 1.00 -1.00 S ATOM 0 H CYS A 7 -3.282 -2.922 0.199 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.019 -3.461 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.151 -3.939 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.370 -5.186 0.170 1.00 0.00 H new ATOM 129 N ASN A 8 -3.209 -5.412 -3.420 1.00 0.00 N ATOM 130 CA ASN A 8 -4.097 -6.316 -4.149 1.00 0.00 C ATOM 131 C ASN A 8 -3.627 -7.740 -3.944 1.00 0.00 C ATOM 132 O ASN A 8 -3.718 -8.555 -4.849 1.00 0.00 O ATOM 133 CB ASN A 8 -4.107 -5.896 -5.645 1.00 0.00 C ATOM 134 CG ASN A 8 -5.503 -5.950 -6.210 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.819 -6.871 -6.946 1.00 0.00 O ATOM 136 ND2 ASN A 8 -6.361 -4.966 -5.865 1.00 0.00 N ATOM 0 H ASN A 8 -2.294 -5.272 -3.847 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.121 -6.257 -3.780 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.708 -4.887 -5.746 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.454 -6.555 -6.216 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.316 -4.974 -6.223 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.054 -4.215 -5.247 1.00 0.00 H new ATOM 143 N LYS A 9 -3.109 -8.024 -2.728 1.00 0.00 N ATOM 144 CA LYS A 9 -2.490 -9.311 -2.426 1.00 0.00 C ATOM 145 C LYS A 9 -2.965 -9.704 -1.041 1.00 0.00 C ATOM 146 O LYS A 9 -3.606 -10.739 -0.938 1.00 0.00 O ATOM 147 CB LYS A 9 -0.953 -9.101 -2.566 1.00 0.00 C ATOM 148 CG LYS A 9 -0.204 -10.214 -3.347 1.00 0.00 C ATOM 149 CD LYS A 9 0.016 -11.493 -2.501 1.00 0.00 C ATOM 150 CE LYS A 9 0.748 -12.563 -3.353 1.00 0.00 C ATOM 151 NZ LYS A 9 1.279 -13.654 -2.513 1.00 1.00 N ATOM 0 H LYS A 9 -3.113 -7.370 -1.945 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.760 -10.130 -3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.776 -8.148 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.520 -9.025 -1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.771 -10.469 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.761 -9.832 -3.679 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.603 -11.257 -1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.942 -11.882 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.060 -12.974 -4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.565 -12.095 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.762 -14.352 -3.114 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 1.954 -13.265 -1.824 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 0.496 -14.116 -2.008 1.00 1.00 H new ATOM 165 N CYS A 10 -2.696 -8.882 0.007 1.00 0.00 N ATOM 166 CA CYS A 10 -3.268 -9.110 1.337 1.00 0.00 C ATOM 167 C CYS A 10 -4.341 -8.102 1.711 1.00 0.00 C ATOM 168 O CYS A 10 -4.798 -8.161 2.842 1.00 0.00 O ATOM 169 CB CYS A 10 -2.134 -9.041 2.386 1.00 0.00 C ATOM 170 SG CYS A 10 -1.478 -7.340 2.401 1.00 -1.00 S ATOM 0 H CYS A 10 -2.090 -8.064 -0.054 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.742 -10.091 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.511 -9.312 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.344 -9.751 2.140 1.00 0.00 H new ATOM 175 N CYS A 11 -4.779 -7.184 0.818 1.00 0.00 N ATOM 176 CA CYS A 11 -5.913 -6.317 1.135 1.00 0.00 C ATOM 177 C CYS A 11 -5.697 -5.385 2.310 1.00 0.00 C ATOM 178 O CYS A 11 -6.678 -5.021 2.941 1.00 0.00 O ATOM 179 CB CYS A 11 -7.159 -7.225 1.325 1.00 0.00 C ATOM 180 SG CYS A 11 -8.707 -6.378 0.886 1.00 0.00 S ATOM 0 H CYS A 11 -4.369 -7.034 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.055 -5.629 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.051 -8.119 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.210 -7.555 2.363 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.709 -7.187 1.063 1.00 0.00 H new ATOM 186 N LEU A 12 -4.438 -4.986 2.613 1.00 0.00 N ATOM 187 CA LEU A 12 -4.164 -4.122 3.762 1.00 0.00 C ATOM 188 C LEU A 12 -3.916 -2.708 3.274 1.00 0.00 C ATOM 189 O LEU A 12 -3.105 -2.534 2.379 1.00 0.00 O ATOM 190 CB LEU A 12 -2.901 -4.680 4.473 1.00 0.00 C ATOM 191 CG LEU A 12 -2.689 -4.228 5.948 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.344 -4.798 6.451 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.639 -2.692 6.148 1.00 0.00 C ATOM 0 H LEU A 12 -3.611 -5.251 2.077 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.006 -4.104 4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.948 -5.769 4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.024 -4.387 3.895 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.551 -4.601 6.502 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.182 -4.489 7.484 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.367 -5.886 6.397 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.533 -4.421 5.828 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.489 -2.467 7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.815 -2.276 5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.578 -2.251 5.813 1.00 0.00 H new ATOM 205 N ASN A 13 -4.585 -1.685 3.851 1.00 0.00 N ATOM 206 CA ASN A 13 -4.267 -0.295 3.520 1.00 0.00 C ATOM 207 C ASN A 13 -2.855 0.100 3.922 1.00 0.00 C ATOM 208 O ASN A 13 -2.629 0.192 5.119 1.00 0.00 O ATOM 209 CB ASN A 13 -5.263 0.616 4.282 1.00 0.00 C ATOM 210 CG ASN A 13 -5.031 2.067 3.952 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.687 2.363 2.818 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.226 2.987 4.921 1.00 0.00 N ATOM 0 H ASN A 13 -5.333 -1.800 4.534 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.343 -0.183 2.438 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.285 0.340 4.023 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.154 0.462 5.355 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.086 3.977 4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.513 2.692 5.854 1.00 0.00 H new ATOM 219 N ASN A 14 -1.911 0.360 2.977 1.00 0.00 N ATOM 220 CA ASN A 14 -0.547 0.759 3.349 1.00 0.00 C ATOM 221 C ASN A 14 -0.298 2.201 2.986 1.00 0.00 C ATOM 222 O ASN A 14 -0.904 2.667 2.035 1.00 0.00 O ATOM 223 CB ASN A 14 0.519 -0.088 2.613 1.00 0.00 C ATOM 224 CG ASN A 14 0.186 -1.537 2.851 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.644 -2.097 3.833 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.624 -2.160 1.972 1.00 0.00 N ATOM 0 H ASN A 14 -2.076 0.299 1.972 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.464 0.606 4.425 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.518 0.136 1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.517 0.143 2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.876 -3.138 2.115 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.985 -1.654 1.164 1.00 0.00 H new ATOM 233 N PHE A 15 0.592 2.916 3.718 1.00 0.00 N ATOM 234 CA PHE A 15 0.782 4.341 3.448 1.00 0.00 C ATOM 235 C PHE A 15 1.180 4.620 2.022 1.00 0.00 C ATOM 236 O PHE A 15 1.683 3.739 1.343 1.00 0.00 O ATOM 237 CB PHE A 15 1.865 4.994 4.352 1.00 0.00 C ATOM 238 CG PHE A 15 1.297 5.400 5.715 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.373 6.449 5.791 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.698 4.757 6.891 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.201 6.802 7.011 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.140 5.121 8.116 1.00 0.00 C ATOM 243 CZ PHE A 15 0.175 6.130 8.177 1.00 0.00 C ATOM 0 H PHE A 15 1.165 2.536 4.471 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.195 4.775 3.660 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.689 4.295 4.495 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.275 5.872 3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.103 6.990 4.896 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.443 3.976 6.850 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.935 7.593 7.055 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.455 4.622 9.020 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.279 6.389 9.122 1.00 0.00 H new ATOM 253 N ARG A 16 0.965 5.880 1.578 1.00 0.00 N ATOM 254 CA ARG A 16 1.395 6.269 0.240 1.00 0.00 C ATOM 255 C ARG A 16 2.892 6.370 0.163 1.00 0.00 C ATOM 256 O ARG A 16 3.455 5.902 -0.815 1.00 0.00 O ATOM 257 CB ARG A 16 0.717 7.593 -0.189 1.00 0.00 C ATOM 258 CG ARG A 16 1.162 8.025 -1.611 1.00 0.00 C ATOM 259 CD ARG A 16 0.058 8.881 -2.275 1.00 0.00 C ATOM 260 NE ARG A 16 0.549 9.570 -3.465 1.00 0.00 N ATOM 261 CZ ARG A 16 1.199 10.714 -3.435 1.00 1.00 C ATOM 262 NH1 ARG A 16 1.532 11.339 -2.329 1.00 0.00 N ATOM 263 NH2 ARG A 16 1.540 11.263 -4.577 1.00 0.00 N ATOM 0 H ARG A 16 0.509 6.616 2.117 1.00 0.00 H new ATOM 0 HA ARG A 16 1.083 5.492 -0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.366 7.472 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.965 8.378 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.090 8.595 -1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.366 7.144 -2.220 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.783 8.243 -2.545 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.315 9.613 -1.559 1.00 0.00 H new ATOM 0 HE ARG A 16 0.378 9.139 -4.374 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.286 10.939 -1.423 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.036 12.224 -2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.301 10.803 -5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.044 12.149 -4.586 1.00 0.00 H new ATOM 277 N LYS A 17 3.547 6.962 1.187 1.00 0.00 N ATOM 278 CA LYS A 17 5.004 7.026 1.153 1.00 0.00 C ATOM 279 C LYS A 17 5.575 5.654 0.868 1.00 0.00 C ATOM 280 O LYS A 17 6.587 5.562 0.192 1.00 0.00 O ATOM 281 CB LYS A 17 5.584 7.608 2.474 1.00 0.00 C ATOM 282 CG LYS A 17 5.688 6.552 3.605 1.00 0.00 C ATOM 283 CD LYS A 17 6.043 7.203 4.965 1.00 0.00 C ATOM 284 CE LYS A 17 6.580 6.158 5.979 1.00 0.00 C ATOM 285 NZ LYS A 17 8.019 5.882 5.787 1.00 1.00 N ATOM 0 H LYS A 17 3.105 7.381 2.006 1.00 0.00 H new ATOM 0 HA LYS A 17 5.296 7.703 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.573 8.023 2.279 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.954 8.432 2.810 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.742 6.018 3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.447 5.814 3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.792 7.980 4.812 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.159 7.689 5.377 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.413 6.520 6.994 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.017 5.231 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.334 5.179 6.486 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 8.177 5.512 4.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 8.561 6.761 5.912 1.00 1.00 H new ATOM 299 N ARG A 18 4.934 4.583 1.388 1.00 0.00 N ATOM 300 CA ARG A 18 5.458 3.241 1.170 1.00 0.00 C ATOM 301 C ARG A 18 5.149 2.813 -0.245 1.00 0.00 C ATOM 302 O ARG A 18 3.985 2.634 -0.566 1.00 0.00 O ATOM 303 CB ARG A 18 4.829 2.253 2.189 1.00 0.00 C ATOM 304 CG ARG A 18 5.490 2.436 3.582 1.00 0.00 C ATOM 305 CD ARG A 18 6.671 1.440 3.794 1.00 0.00 C ATOM 306 NE ARG A 18 7.766 1.979 4.600 1.00 0.00 N ATOM 307 CZ ARG A 18 8.821 1.274 4.949 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.970 0.001 4.666 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.786 1.874 5.604 1.00 0.00 N ATOM 0 H ARG A 18 4.080 4.630 1.943 1.00 0.00 H new ATOM 0 HA ARG A 18 6.538 3.240 1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.755 2.426 2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.964 1.228 1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.854 3.459 3.681 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.743 2.287 4.362 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.291 0.538 4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.062 1.143 2.821 1.00 0.00 H new ATOM 0 HE ARG A 18 7.709 2.950 4.907 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.244 -0.495 4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.811 -0.493 4.964 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.708 2.865 5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.614 1.349 5.886 1.00 0.00 H new ATOM 323 N LEU A 19 6.188 2.644 -1.094 1.00 0.00 N ATOM 324 CA LEU A 19 5.964 2.083 -2.422 1.00 0.00 C ATOM 325 C LEU A 19 5.553 0.634 -2.288 1.00 0.00 C ATOM 326 O LEU A 19 4.783 0.183 -3.121 1.00 0.00 O ATOM 327 CB LEU A 19 7.274 2.150 -3.255 1.00 0.00 C ATOM 328 CG LEU A 19 7.689 3.615 -3.577 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.228 3.734 -3.718 1.00 0.00 C ATOM 330 CD2 LEU A 19 7.006 4.118 -4.877 1.00 0.00 C ATOM 0 H LEU A 19 7.157 2.883 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 19 5.182 2.655 -2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.077 1.658 -2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.140 1.599 -4.186 1.00 0.00 H new ATOM 0 HG LEU A 19 7.359 4.238 -2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.494 4.767 -3.943 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.703 3.432 -2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.570 3.087 -4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.315 5.144 -5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.300 3.482 -5.712 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.923 4.082 -4.757 1.00 0.00 H new ATOM 342 N LYS A 20 6.068 -0.096 -1.265 1.00 0.00 N ATOM 343 CA LYS A 20 5.754 -1.517 -1.118 1.00 0.00 C ATOM 344 C LYS A 20 4.825 -1.777 0.036 1.00 0.00 C ATOM 345 O LYS A 20 4.683 -0.934 0.903 1.00 0.00 O ATOM 346 CB LYS A 20 7.043 -2.355 -0.922 1.00 0.00 C ATOM 347 CG LYS A 20 7.659 -2.794 -2.273 1.00 0.00 C ATOM 348 CD LYS A 20 8.985 -3.550 -2.001 1.00 0.00 C ATOM 349 CE LYS A 20 9.415 -4.441 -3.192 1.00 0.00 C ATOM 350 NZ LYS A 20 10.531 -5.323 -2.788 1.00 1.00 N ATOM 0 H LYS A 20 6.690 0.279 -0.549 1.00 0.00 H new ATOM 0 HA LYS A 20 5.256 -1.817 -2.040 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.774 -1.771 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.815 -3.237 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.963 -3.436 -2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.844 -1.924 -2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.774 -2.828 -1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.871 -4.169 -1.111 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.571 -5.041 -3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.720 -3.817 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.813 -5.917 -3.594 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.340 -4.743 -2.486 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 10.226 -5.930 -2.000 1.00 1.00 H new ATOM 364 N CYS A 21 4.185 -2.966 0.054 1.00 0.00 N ATOM 365 CA CYS A 21 3.235 -3.251 1.117 1.00 0.00 C ATOM 366 C CYS A 21 4.007 -3.461 2.393 1.00 0.00 C ATOM 367 O CYS A 21 5.162 -3.847 2.310 1.00 0.00 O ATOM 368 CB CYS A 21 2.432 -4.518 0.742 1.00 0.00 C ATOM 369 SG CYS A 21 1.200 -4.859 2.024 1.00 -1.00 S ATOM 0 H CYS A 21 4.310 -3.710 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 21 2.536 -2.426 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.940 -4.377 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.105 -5.369 0.635 1.00 0.00 H new ATOM 374 N PHE A 22 3.380 -3.212 3.567 1.00 0.00 N ATOM 375 CA PHE A 22 4.054 -3.441 4.842 1.00 0.00 C ATOM 376 C PHE A 22 3.474 -4.668 5.502 1.00 0.00 C ATOM 377 O PHE A 22 3.191 -4.653 6.690 1.00 0.00 O ATOM 378 CB PHE A 22 3.908 -2.134 5.657 1.00 0.00 C ATOM 379 CG PHE A 22 4.744 -2.123 6.945 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.142 -2.168 6.880 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.121 -2.051 8.196 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.903 -2.191 8.052 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.884 -2.043 9.367 1.00 0.00 C ATOM 384 CZ PHE A 22 6.275 -2.128 9.296 1.00 0.00 C ATOM 0 H PHE A 22 2.426 -2.859 3.646 1.00 0.00 H new ATOM 0 HA PHE A 22 5.118 -3.654 4.739 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.204 -1.290 5.033 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.858 -1.989 5.912 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.635 -2.185 5.919 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.044 -2.001 8.257 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.979 -2.258 7.994 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.396 -1.971 10.328 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.864 -2.145 10.201 1.00 0.00 H new ATOM 394 N ARG A 23 3.324 -5.743 4.692 1.00 0.00 N ATOM 395 CA ARG A 23 2.896 -7.040 5.209 1.00 0.00 C ATOM 396 C ARG A 23 3.475 -8.106 4.296 1.00 0.00 C ATOM 397 O ARG A 23 4.229 -8.926 4.794 1.00 0.00 O ATOM 398 CB ARG A 23 1.353 -7.172 5.324 1.00 0.00 C ATOM 399 CG ARG A 23 0.974 -8.323 6.303 1.00 0.00 C ATOM 400 CD ARG A 23 -0.341 -9.104 5.985 1.00 0.00 C ATOM 401 NE ARG A 23 -1.560 -8.633 6.648 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.728 -9.225 6.498 1.00 1.00 C ATOM 403 NH1 ARG A 23 -2.910 -10.299 5.764 1.00 0.00 N ATOM 404 NH2 ARG A 23 -3.773 -8.732 7.118 1.00 0.00 N ATOM 0 H ARG A 23 3.495 -5.726 3.687 1.00 0.00 H new ATOM 0 HA ARG A 23 3.265 -7.157 6.228 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.927 -6.232 5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.925 -7.367 4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.798 -9.037 6.326 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.888 -7.904 7.305 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.505 -9.071 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.190 -10.150 6.253 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.502 -7.812 7.251 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.122 -10.720 5.272 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.839 -10.712 5.686 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.674 -7.904 7.705 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.685 -9.177 7.014 1.00 0.00 H new ATOM 418 N CYS A 24 3.150 -8.107 2.974 1.00 0.00 N ATOM 419 CA CYS A 24 3.746 -9.059 2.035 1.00 0.00 C ATOM 420 C CYS A 24 4.842 -8.450 1.179 1.00 0.00 C ATOM 421 O CYS A 24 5.344 -9.149 0.310 1.00 0.00 O ATOM 422 CB CYS A 24 2.622 -9.656 1.149 1.00 0.00 C ATOM 423 SG CYS A 24 1.751 -8.360 0.193 1.00 -1.00 S ATOM 0 H CYS A 24 2.484 -7.460 2.552 1.00 0.00 H new ATOM 0 HA CYS A 24 4.229 -9.844 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.049 -10.388 0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.907 -10.187 1.777 1.00 0.00 H new ATOM 428 N GLY A 25 5.257 -7.175 1.379 1.00 0.00 N ATOM 429 CA GLY A 25 6.338 -6.615 0.571 1.00 0.00 C ATOM 430 C GLY A 25 6.035 -6.509 -0.905 1.00 0.00 C ATOM 431 O GLY A 25 6.955 -6.177 -1.637 1.00 0.00 O ATOM 0 H GLY A 25 4.865 -6.541 2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.580 -5.622 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.227 -7.231 0.702 1.00 0.00 H new ATOM 435 N ALA A 26 4.798 -6.780 -1.379 1.00 0.00 N ATOM 436 CA ALA A 26 4.551 -6.759 -2.814 1.00 0.00 C ATOM 437 C ALA A 26 4.241 -5.352 -3.256 1.00 0.00 C ATOM 438 O ALA A 26 3.440 -4.701 -2.603 1.00 0.00 O ATOM 439 CB ALA A 26 3.362 -7.686 -3.160 1.00 0.00 C ATOM 0 H ALA A 26 3.989 -7.007 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 26 5.442 -7.113 -3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.184 -7.664 -4.235 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.594 -8.705 -2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.469 -7.343 -2.638 1.00 0.00 H new ATOM 445 N ASP A 27 4.870 -4.861 -4.346 1.00 0.00 N ATOM 446 CA ASP A 27 4.584 -3.506 -4.802 1.00 0.00 C ATOM 447 C ASP A 27 3.144 -3.364 -5.234 1.00 0.00 C ATOM 448 O ASP A 27 2.491 -4.360 -5.504 1.00 0.00 O ATOM 449 CB ASP A 27 5.552 -3.067 -5.931 1.00 0.00 C ATOM 450 CG ASP A 27 5.553 -1.571 -6.104 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.677 -1.053 -6.847 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.429 -0.902 -5.491 1.00 -0.50 O ATOM 0 H ASP A 27 5.555 -5.372 -4.903 1.00 0.00 H new ATOM 0 HA ASP A 27 4.745 -2.839 -3.955 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.561 -3.409 -5.700 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.261 -3.543 -6.867 1.00 0.00 H new ATOM 457 N LYS A 28 2.657 -2.106 -5.309 1.00 0.00 N ATOM 458 CA LYS A 28 1.304 -1.851 -5.799 1.00 0.00 C ATOM 459 C LYS A 28 1.105 -2.512 -7.142 1.00 0.00 C ATOM 460 O LYS A 28 -0.010 -2.935 -7.404 1.00 0.00 O ATOM 461 CB LYS A 28 1.086 -0.318 -5.958 1.00 0.00 C ATOM 462 CG LYS A 28 1.037 0.371 -4.564 1.00 0.00 C ATOM 463 CD LYS A 28 1.806 1.717 -4.456 1.00 0.00 C ATOM 464 CE LYS A 28 0.973 2.969 -4.848 1.00 0.00 C ATOM 465 NZ LYS A 28 0.684 3.080 -6.293 1.00 1.00 N ATOM 0 H LYS A 28 3.178 -1.271 -5.039 1.00 0.00 H new ATOM 0 HA LYS A 28 0.590 -2.258 -5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.892 0.110 -6.554 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.157 -0.130 -6.496 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.006 0.546 -4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.441 -0.319 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.160 1.838 -3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.688 1.669 -5.094 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.030 2.949 -4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.509 3.862 -4.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.126 3.940 -6.470 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 1.577 3.132 -6.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 0.145 2.247 -6.604 1.00 1.00 H new ATOM 479 N PHE A 29 2.160 -2.595 -7.989 1.00 0.00 N ATOM 480 CA PHE A 29 2.006 -3.184 -9.316 1.00 0.00 C ATOM 481 C PHE A 29 2.694 -4.526 -9.390 1.00 0.00 C ATOM 482 O PHE A 29 3.337 -4.816 -10.384 1.00 0.00 O ATOM 483 CB PHE A 29 2.552 -2.146 -10.334 1.00 0.00 C ATOM 484 CG PHE A 29 1.652 -2.057 -11.570 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.395 -1.456 -11.448 1.00 0.00 C ATOM 486 CD2 PHE A 29 2.065 -2.547 -12.813 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.430 -1.312 -12.565 1.00 0.00 C ATOM 488 CE2 PHE A 29 1.245 -2.391 -13.934 1.00 0.00 C ATOM 489 CZ PHE A 29 0.000 -1.769 -13.809 1.00 0.00 C ATOM 0 H PHE A 29 3.101 -2.266 -7.772 1.00 0.00 H new ATOM 0 HA PHE A 29 0.962 -3.393 -9.550 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.620 -1.167 -9.859 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.562 -2.425 -10.635 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.061 -1.101 -10.484 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.018 -3.046 -12.907 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.400 -0.847 -12.465 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.574 -2.751 -14.898 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.629 -1.642 -14.677 1.00 0.00 H new ATOM 499 N ASP A 30 2.548 -5.364 -8.337 1.00 0.00 N ATOM 500 CA ASP A 30 3.165 -6.686 -8.347 1.00 0.00 C ATOM 501 C ASP A 30 2.352 -7.582 -7.410 1.00 0.00 C ATOM 502 O ASP A 30 1.907 -7.137 -6.353 1.00 0.00 O ATOM 503 CB ASP A 30 4.623 -6.562 -7.844 1.00 0.00 C ATOM 504 CG ASP A 30 5.426 -7.831 -7.963 1.00 0.00 C ATOM 505 OD1 ASP A 30 4.831 -8.940 -7.916 1.00 -0.50 O ATOM 506 OD2 ASP A 30 6.674 -7.724 -8.104 1.00 -0.50 O ATOM 0 H ASP A 30 2.018 -5.144 -7.493 1.00 0.00 H new ATOM 0 HA ASP A 30 3.178 -7.112 -9.350 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.124 -5.774 -8.406 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.610 -6.250 -6.800 1.00 0.00 H new HETATM 511 N NH2 A 31 2.132 -8.868 -7.765 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 2.018 1.593 7.932 1.00 0.00 C HETATM 516 C2 AQN A 32 0.901 1.912 8.710 1.00 0.00 C HETATM 517 C3 AQN A 32 -0.441 2.161 8.059 1.00 0.00 C HETATM 518 O3 AQN A 32 -0.539 2.155 6.843 1.00 0.00 O HETATM 519 C4 AQN A 32 -1.661 2.425 8.913 1.00 0.00 C HETATM 520 C5 AQN A 32 -2.909 2.628 8.319 1.00 0.00 C HETATM 521 C6 AQN A 32 -4.038 2.845 9.114 1.00 0.00 C HETATM 522 C7 AQN A 32 -3.917 2.868 10.506 1.00 0.00 C HETATM 523 C8 AQN A 32 -2.669 2.679 11.100 1.00 0.00 C HETATM 524 C9 AQN A 32 -1.542 2.463 10.305 1.00 0.00 C HETATM 525 C10 AQN A 32 -0.189 2.272 10.951 1.00 0.00 C HETATM 526 O10 AQN A 32 -0.082 2.330 12.166 1.00 0.00 O HETATM 527 C11 AQN A 32 1.032 2.011 10.097 1.00 0.00 C HETATM 528 C12 AQN A 32 2.290 1.865 10.687 1.00 0.00 C HETATM 529 C13 AQN A 32 3.418 1.645 9.893 1.00 0.00 C HETATM 530 C14 AQN A 32 3.287 1.518 8.510 1.00 0.00 C HETATM 531 S15 AQN A 32 4.733 1.315 7.494 1.00 0.00 S HETATM 532 OS1 AQN A 32 5.756 0.626 8.256 1.00 0.00 O HETATM 533 OS2 AQN A 32 4.312 0.780 6.222 1.00 0.00 O HETATM 534 OS3 AQN A 32 5.174 2.735 7.284 1.00 -1.00 O HETATM 0 HOS3 AQN A 32 5.980 2.748 6.727 1.00 -1.00 H new HETATM 0 H8 AQN A 32 -2.574 2.700 12.186 1.00 0.00 H new HETATM 0 H7 AQN A 32 -4.797 3.034 11.127 1.00 0.00 H new HETATM 0 H6 AQN A 32 -5.012 2.996 8.649 1.00 0.00 H new HETATM 0 H5 AQN A 32 -3.003 2.617 7.233 1.00 0.00 H new HETATM 0 H13 AQN A 32 4.403 1.572 10.355 1.00 0.00 H new HETATM 0 H12 AQN A 32 2.392 1.923 11.771 1.00 0.00 H new HETATM 0 H1 AQN A 32 1.897 1.401 6.866 1.00 0.00 H new HETATM 542 ZN ZN A 33 0.196 -6.669 0.844 1.00 2.00 ZN