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= -0.0142 K(o=-0.014,f=-1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0669 USER MOD Single : A 13 ASN : amide:sc= -2.04 K(o=-2,f=-9.5!) USER MOD Single : A 14 ASN : amide:sc= -3.52! C(o=-3.5!,f=-7.8!) 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 -7:sc= 0.0366 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.103 10.661 6.235 1.00 0.00 C HETATM 2 O ACE A 0 0.628 9.890 5.596 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.483 11.530 7.321 1.00 0.00 C HETATM 0 H1 ACE A 0 0.314 12.579 7.078 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.005 11.296 8.272 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.554 11.343 7.398 1.00 0.00 H new ATOM 7 N LYS A 1 -1.426 10.806 6.043 1.00 0.00 N ATOM 8 CA LYS A 1 -2.115 10.024 5.024 1.00 0.00 C ATOM 9 C LYS A 1 -1.977 10.753 3.709 1.00 0.00 C ATOM 10 O LYS A 1 -2.815 11.590 3.410 1.00 0.00 O ATOM 11 CB LYS A 1 -3.606 9.858 5.420 1.00 0.00 C ATOM 12 CG LYS A 1 -4.381 8.999 4.385 1.00 0.00 C ATOM 13 CD LYS A 1 -5.882 8.874 4.762 1.00 0.00 C ATOM 14 CE LYS A 1 -6.794 9.172 3.545 1.00 0.00 C ATOM 15 NZ LYS A 1 -8.222 9.071 3.906 1.00 1.00 N ATOM 0 H LYS A 1 -2.021 11.445 6.571 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.682 9.028 4.933 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.672 9.391 6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.073 10.840 5.501 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.289 9.448 3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.935 8.006 4.327 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.084 7.869 5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.115 9.566 5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.583 10.172 3.166 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.570 8.472 2.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.807 9.276 3.071 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 -8.427 8.109 4.245 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 -8.439 9.757 4.657 1.00 1.00 H new ATOM 29 N PHE A 2 -0.933 10.448 2.904 1.00 0.00 N ATOM 30 CA PHE A 2 -0.811 11.076 1.591 1.00 0.00 C ATOM 31 C PHE A 2 -1.513 10.217 0.567 1.00 0.00 C ATOM 32 O PHE A 2 -0.861 9.691 -0.317 1.00 0.00 O ATOM 33 CB PHE A 2 0.683 11.265 1.228 1.00 0.00 C ATOM 34 CG PHE A 2 1.354 12.231 2.208 1.00 0.00 C ATOM 35 CD1 PHE A 2 1.117 13.603 2.096 1.00 0.00 C ATOM 36 CD2 PHE A 2 2.213 11.759 3.205 1.00 0.00 C ATOM 37 CE1 PHE A 2 1.762 14.502 2.949 1.00 0.00 C ATOM 38 CE2 PHE A 2 2.869 12.658 4.050 1.00 0.00 C ATOM 39 CZ PHE A 2 2.647 14.031 3.919 1.00 0.00 C ATOM 0 H PHE A 2 -0.190 9.790 3.140 1.00 0.00 H new ATOM 0 HA PHE A 2 -1.278 12.061 1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.193 10.302 1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.771 11.649 0.212 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.432 13.971 1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.370 10.697 3.322 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.575 15.562 2.857 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.548 12.291 4.805 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.159 14.726 4.567 1.00 0.00 H new ATOM 49 N GLU A 3 -2.851 10.071 0.662 1.00 0.00 N ATOM 50 CA GLU A 3 -3.583 9.257 -0.305 1.00 0.00 C ATOM 51 C GLU A 3 -3.031 7.853 -0.391 1.00 0.00 C ATOM 52 O GLU A 3 -2.577 7.425 -1.440 1.00 0.00 O ATOM 53 CB GLU A 3 -3.642 9.976 -1.676 1.00 0.00 C ATOM 54 CG GLU A 3 -4.573 9.239 -2.677 1.00 0.00 C ATOM 55 CD GLU A 3 -5.597 10.195 -3.226 1.00 0.00 C ATOM 56 OE1 GLU A 3 -5.236 10.998 -4.128 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -6.765 10.154 -2.755 1.00 -0.50 O ATOM 0 H GLU A 3 -3.428 10.500 1.386 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.610 9.143 0.042 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.996 10.997 -1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.638 10.042 -2.095 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.984 8.817 -3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.070 8.407 -2.179 1.00 0.00 H new ATOM 64 N ASP A 4 -3.099 7.132 0.748 1.00 0.00 N ATOM 65 CA ASP A 4 -2.679 5.731 0.806 1.00 0.00 C ATOM 66 C ASP A 4 -3.353 4.844 -0.225 1.00 0.00 C ATOM 67 O ASP A 4 -4.253 5.322 -0.896 1.00 0.00 O ATOM 68 CB ASP A 4 -3.000 5.229 2.238 1.00 0.00 C ATOM 69 CG ASP A 4 -4.433 5.477 2.646 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.296 5.670 1.749 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.711 5.485 3.875 1.00 -0.50 O ATOM 0 H ASP A 4 -3.441 7.503 1.634 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.615 5.675 0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.791 4.161 2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.336 5.723 2.947 1.00 0.00 H new ATOM 76 N TRP A 5 -2.930 3.558 -0.358 1.00 0.00 N ATOM 77 CA TRP A 5 -3.512 2.656 -1.357 1.00 0.00 C ATOM 78 C TRP A 5 -3.795 1.290 -0.782 1.00 0.00 C ATOM 79 O TRP A 5 -3.224 0.969 0.248 1.00 0.00 O ATOM 80 CB TRP A 5 -2.551 2.465 -2.552 1.00 0.00 C ATOM 81 CG TRP A 5 -1.139 2.159 -2.125 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.232 3.087 -1.783 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.453 0.820 -2.016 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.904 2.506 -1.490 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.828 1.168 -1.637 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.816 -0.510 -2.217 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.834 0.221 -1.470 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.200 -1.467 -2.119 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.508 -1.106 -1.768 1.00 0.00 C ATOM 0 H TRP A 5 -2.196 3.138 0.212 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.444 3.120 -1.681 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.919 1.655 -3.182 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.553 3.369 -3.162 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.412 4.152 -1.754 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.742 3.003 -1.188 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.835 -0.790 -2.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.820 0.498 -1.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.028 -2.504 -2.318 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.276 -1.864 -1.727 1.00 0.00 H new ATOM 100 N LEU A 6 -4.671 0.496 -1.451 1.00 0.00 N ATOM 101 CA LEU A 6 -5.043 -0.817 -0.931 1.00 0.00 C ATOM 102 C LEU A 6 -4.225 -1.874 -1.632 1.00 0.00 C ATOM 103 O LEU A 6 -4.195 -1.863 -2.854 1.00 0.00 O ATOM 104 CB LEU A 6 -6.562 -1.087 -1.140 1.00 0.00 C ATOM 105 CG LEU A 6 -7.199 -1.879 0.039 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.545 -0.929 1.220 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.497 -2.591 -0.419 1.00 0.00 C ATOM 0 H LEU A 6 -5.117 0.748 -2.333 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.842 -0.845 0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.083 -0.137 -1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.704 -1.645 -2.066 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.469 -2.619 0.368 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.989 -1.505 2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.636 -0.443 1.574 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.253 -0.172 0.883 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.927 -3.139 0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.213 -1.850 -0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.265 -3.286 -1.226 1.00 0.00 H new ATOM 119 N CYS A 7 -3.559 -2.792 -0.894 1.00 0.00 N ATOM 120 CA CYS A 7 -2.757 -3.815 -1.558 1.00 0.00 C ATOM 121 C CYS A 7 -3.686 -4.815 -2.190 1.00 0.00 C ATOM 122 O CYS A 7 -4.779 -4.990 -1.671 1.00 0.00 O ATOM 123 CB CYS A 7 -1.781 -4.463 -0.543 1.00 0.00 C ATOM 124 SG CYS A 7 -0.815 -5.853 -1.197 1.00 -1.00 S ATOM 0 H CYS A 7 -3.566 -2.837 0.125 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.143 -3.379 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.093 -3.698 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.352 -4.809 0.319 1.00 0.00 H new ATOM 129 N ASN A 8 -3.265 -5.455 -3.307 1.00 0.00 N ATOM 130 CA ASN A 8 -4.125 -6.412 -3.996 1.00 0.00 C ATOM 131 C ASN A 8 -3.543 -7.793 -3.808 1.00 0.00 C ATOM 132 O ASN A 8 -3.448 -8.564 -4.750 1.00 0.00 O ATOM 133 CB ASN A 8 -4.218 -5.952 -5.474 1.00 0.00 C ATOM 134 CG ASN A 8 -5.449 -6.451 -6.195 1.00 0.00 C ATOM 135 OD1 ASN A 8 -6.146 -7.324 -5.699 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.736 -5.888 -7.387 1.00 0.00 N ATOM 0 H ASN A 8 -2.349 -5.321 -3.735 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.140 -6.454 -3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.207 -4.863 -5.506 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.332 -6.296 -6.008 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.560 -6.189 -7.908 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.129 -5.162 -7.767 1.00 0.00 H new ATOM 143 N LYS A 9 -3.146 -8.079 -2.547 1.00 0.00 N ATOM 144 CA LYS A 9 -2.527 -9.354 -2.191 1.00 0.00 C ATOM 145 C LYS A 9 -2.996 -9.709 -0.792 1.00 0.00 C ATOM 146 O LYS A 9 -3.640 -10.734 -0.638 1.00 0.00 O ATOM 147 CB LYS A 9 -0.981 -9.220 -2.270 1.00 0.00 C ATOM 148 CG LYS A 9 -0.225 -10.505 -2.714 1.00 0.00 C ATOM 149 CD LYS A 9 -0.074 -10.681 -4.255 1.00 0.00 C ATOM 150 CE LYS A 9 -1.098 -11.652 -4.896 1.00 0.00 C ATOM 151 NZ LYS A 9 -0.759 -11.896 -6.313 1.00 1.00 N ATOM 0 H LYS A 9 -3.249 -7.434 -1.764 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.815 -10.149 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.737 -8.416 -2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.608 -8.919 -1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.768 -10.497 -2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.749 -11.373 -2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.172 -9.705 -4.730 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.932 -11.041 -4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.106 -12.595 -4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.102 -11.233 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.454 -12.548 -6.729 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -0.774 -10.996 -6.834 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 0.190 -12.316 -6.375 1.00 1.00 H new ATOM 165 N CYS A 10 -2.705 -8.855 0.222 1.00 0.00 N ATOM 166 CA CYS A 10 -3.187 -9.077 1.583 1.00 0.00 C ATOM 167 C CYS A 10 -4.380 -8.215 1.941 1.00 0.00 C ATOM 168 O CYS A 10 -4.840 -8.317 3.067 1.00 0.00 O ATOM 169 CB CYS A 10 -2.024 -8.748 2.549 1.00 0.00 C ATOM 170 SG CYS A 10 -1.727 -6.955 2.573 1.00 -1.00 S ATOM 0 H CYS A 10 -2.140 -8.013 0.110 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.514 -10.114 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.263 -9.099 3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.120 -9.271 2.235 1.00 0.00 H new ATOM 175 N CYS A 11 -4.900 -7.369 1.023 1.00 0.00 N ATOM 176 CA CYS A 11 -6.097 -6.592 1.309 1.00 0.00 C ATOM 177 C CYS A 11 -5.938 -5.662 2.490 1.00 0.00 C ATOM 178 O CYS A 11 -6.878 -5.540 3.260 1.00 0.00 O ATOM 179 CB CYS A 11 -7.295 -7.562 1.462 1.00 0.00 C ATOM 180 SG CYS A 11 -8.867 -6.691 1.157 1.00 0.00 S ATOM 0 H CYS A 11 -4.506 -7.218 0.094 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.286 -5.923 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.190 -8.391 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.298 -7.990 2.465 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.857 -7.523 1.289 1.00 0.00 H new ATOM 186 N LEU A 12 -4.764 -4.997 2.630 1.00 0.00 N ATOM 187 CA LEU A 12 -4.557 -4.029 3.707 1.00 0.00 C ATOM 188 C LEU A 12 -4.252 -2.683 3.089 1.00 0.00 C ATOM 189 O LEU A 12 -3.620 -2.643 2.045 1.00 0.00 O ATOM 190 CB LEU A 12 -3.332 -4.425 4.583 1.00 0.00 C ATOM 191 CG LEU A 12 -3.192 -3.586 5.892 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.121 -4.096 7.027 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.732 -3.562 6.410 1.00 0.00 C ATOM 0 H LEU A 12 -3.962 -5.119 2.012 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.455 -4.002 4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.412 -5.480 4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.423 -4.312 3.992 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.495 -2.574 5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.984 -3.478 7.914 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.159 -4.038 6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.872 -5.131 7.264 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.679 -2.968 7.322 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.404 -4.580 6.621 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.084 -3.122 5.652 1.00 0.00 H new ATOM 205 N ASN A 13 -4.668 -1.576 3.743 1.00 0.00 N ATOM 206 CA ASN A 13 -4.204 -0.253 3.330 1.00 0.00 C ATOM 207 C ASN A 13 -2.711 -0.096 3.514 1.00 0.00 C ATOM 208 O ASN A 13 -2.165 -0.796 4.349 1.00 0.00 O ATOM 209 CB ASN A 13 -4.959 0.803 4.172 1.00 0.00 C ATOM 210 CG ASN A 13 -4.417 2.181 3.919 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.877 2.813 2.982 1.00 0.00 O ATOM 212 ND2 ASN A 13 -3.450 2.658 4.732 1.00 0.00 N ATOM 0 H ASN A 13 -5.308 -1.579 4.538 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.408 -0.120 2.267 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.021 0.776 3.929 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.868 0.561 5.231 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.068 3.591 4.577 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.102 2.086 5.501 1.00 0.00 H new ATOM 219 N ASN A 14 -2.042 0.809 2.754 1.00 0.00 N ATOM 220 CA ASN A 14 -0.611 1.041 2.955 1.00 0.00 C ATOM 221 C ASN A 14 -0.228 2.439 2.542 1.00 0.00 C ATOM 222 O ASN A 14 -0.839 2.964 1.626 1.00 0.00 O ATOM 223 CB ASN A 14 0.276 0.051 2.165 1.00 0.00 C ATOM 224 CG ASN A 14 -0.203 -1.335 2.493 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.286 -1.916 3.447 1.00 0.00 O ATOM 226 ND2 ASN A 14 -1.184 -1.874 1.740 1.00 0.00 N ATOM 0 H ASN A 14 -2.468 1.371 2.017 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.438 0.892 4.021 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.203 0.240 1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.324 0.171 2.439 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.545 -2.802 1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.565 -1.353 0.950 1.00 0.00 H new ATOM 233 N PHE A 15 0.778 3.051 3.205 1.00 0.00 N ATOM 234 CA PHE A 15 1.072 4.462 2.951 1.00 0.00 C ATOM 235 C PHE A 15 1.460 4.682 1.507 1.00 0.00 C ATOM 236 O PHE A 15 1.837 3.731 0.843 1.00 0.00 O ATOM 237 CB PHE A 15 2.207 4.993 3.867 1.00 0.00 C ATOM 238 CG PHE A 15 1.762 5.454 5.265 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.817 4.748 6.016 1.00 0.00 C ATOM 240 CD2 PHE A 15 2.325 6.615 5.810 1.00 0.00 C ATOM 241 CE1 PHE A 15 0.468 5.173 7.301 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.968 7.050 7.087 1.00 0.00 C ATOM 243 CZ PHE A 15 1.046 6.322 7.841 1.00 0.00 C ATOM 0 H PHE A 15 1.378 2.601 3.896 1.00 0.00 H new ATOM 0 HA PHE A 15 0.159 5.015 3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.955 4.209 3.982 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.695 5.828 3.365 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.353 3.866 5.599 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.044 7.180 5.235 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.251 4.610 7.877 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.405 7.951 7.492 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.782 6.646 8.837 1.00 0.00 H new ATOM 253 N ARG A 16 1.363 5.939 1.010 1.00 0.00 N ATOM 254 CA ARG A 16 1.694 6.206 -0.387 1.00 0.00 C ATOM 255 C ARG A 16 3.176 6.231 -0.623 1.00 0.00 C ATOM 256 O ARG A 16 3.632 5.508 -1.495 1.00 0.00 O ATOM 257 CB ARG A 16 1.042 7.516 -0.886 1.00 0.00 C ATOM 258 CG ARG A 16 1.425 7.801 -2.361 1.00 0.00 C ATOM 259 CD ARG A 16 0.571 8.938 -2.973 1.00 0.00 C ATOM 260 NE ARG A 16 0.845 8.999 -4.407 1.00 0.00 N ATOM 261 CZ ARG A 16 1.877 9.615 -4.944 1.00 1.00 C ATOM 262 NH1 ARG A 16 2.785 10.263 -4.253 1.00 0.00 N ATOM 263 NH2 ARG A 16 2.016 9.578 -6.249 1.00 0.00 N ATOM 0 H ARG A 16 1.066 6.754 1.547 1.00 0.00 H new ATOM 0 HA ARG A 16 1.282 5.379 -0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.042 7.444 -0.795 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.360 8.347 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.480 8.070 -2.416 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.296 6.893 -2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.489 8.753 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.812 9.890 -2.500 1.00 0.00 H new ATOM 0 HE ARG A 16 0.191 8.532 -5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.715 10.310 -3.237 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.561 10.719 -4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.333 9.080 -6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.807 10.047 -6.691 1.00 0.00 H new ATOM 277 N LYS A 17 3.931 7.049 0.139 1.00 0.00 N ATOM 278 CA LYS A 17 5.383 7.059 -0.032 1.00 0.00 C ATOM 279 C LYS A 17 5.903 5.648 -0.096 1.00 0.00 C ATOM 280 O LYS A 17 6.827 5.393 -0.852 1.00 0.00 O ATOM 281 CB LYS A 17 6.098 7.787 1.137 1.00 0.00 C ATOM 282 CG LYS A 17 6.354 9.286 0.834 1.00 0.00 C ATOM 283 CD LYS A 17 5.072 10.093 0.509 1.00 0.00 C ATOM 284 CE LYS A 17 5.442 11.563 0.194 1.00 0.00 C ATOM 285 NZ LYS A 17 4.259 12.352 -0.201 1.00 1.00 N ATOM 0 H LYS A 17 3.570 7.685 0.850 1.00 0.00 H new ATOM 0 HA LYS A 17 5.592 7.591 -0.960 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.493 7.700 2.039 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.048 7.293 1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.848 9.740 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.042 9.363 -0.008 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.557 9.648 -0.342 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.384 10.055 1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.906 12.017 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.180 11.589 -0.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.546 13.331 -0.404 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 3.831 11.933 -1.051 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 3.565 12.349 0.574 1.00 1.00 H new ATOM 299 N ARG A 18 5.313 4.719 0.678 1.00 0.00 N ATOM 300 CA ARG A 18 5.763 3.342 0.587 1.00 0.00 C ATOM 301 C ARG A 18 5.378 2.816 -0.772 1.00 0.00 C ATOM 302 O ARG A 18 4.196 2.623 -1.005 1.00 0.00 O ATOM 303 CB ARG A 18 5.133 2.468 1.698 1.00 0.00 C ATOM 304 CG ARG A 18 5.485 2.929 3.138 1.00 0.00 C ATOM 305 CD ARG A 18 6.997 2.887 3.478 1.00 0.00 C ATOM 306 NE ARG A 18 7.533 1.538 3.304 1.00 0.00 N ATOM 307 CZ ARG A 18 8.803 1.275 3.095 1.00 1.00 C ATOM 308 NH1 ARG A 18 9.749 2.183 3.104 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.148 0.029 2.864 1.00 0.00 N ATOM 0 H ARG A 18 4.558 4.895 1.341 1.00 0.00 H new ATOM 0 HA ARG A 18 6.844 3.303 0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.049 2.474 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.463 1.437 1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.123 3.947 3.278 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.949 2.300 3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.538 3.583 2.837 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.152 3.215 4.506 1.00 0.00 H new ATOM 0 HE ARG A 18 6.882 0.754 3.347 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.516 3.160 3.281 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.718 1.912 2.934 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.438 -0.703 2.851 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.126 -0.207 2.698 1.00 0.00 H new ATOM 323 N LEU A 19 6.356 2.568 -1.678 1.00 0.00 N ATOM 324 CA LEU A 19 6.008 1.905 -2.929 1.00 0.00 C ATOM 325 C LEU A 19 5.519 0.517 -2.584 1.00 0.00 C ATOM 326 O LEU A 19 4.588 0.065 -3.230 1.00 0.00 O ATOM 327 CB LEU A 19 7.194 1.753 -3.932 1.00 0.00 C ATOM 328 CG LEU A 19 7.550 3.038 -4.734 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.498 3.987 -3.961 1.00 0.00 C ATOM 330 CD2 LEU A 19 8.223 2.647 -6.074 1.00 0.00 C ATOM 0 H LEU A 19 7.341 2.808 -1.564 1.00 0.00 H new ATOM 0 HA LEU A 19 5.260 2.527 -3.421 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.077 1.432 -3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.953 0.958 -4.638 1.00 0.00 H new ATOM 0 HG LEU A 19 6.614 3.570 -4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.710 4.865 -4.571 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.023 4.298 -3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.429 3.467 -3.737 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.471 3.549 -6.633 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.134 2.083 -5.873 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.538 2.034 -6.660 1.00 0.00 H new ATOM 342 N LYS A 20 6.141 -0.161 -1.585 1.00 0.00 N ATOM 343 CA LYS A 20 5.742 -1.527 -1.253 1.00 0.00 C ATOM 344 C LYS A 20 4.729 -1.592 -0.145 1.00 0.00 C ATOM 345 O LYS A 20 4.570 -0.638 0.599 1.00 0.00 O ATOM 346 CB LYS A 20 6.983 -2.405 -0.946 1.00 0.00 C ATOM 347 CG LYS A 20 7.634 -2.890 -2.265 1.00 0.00 C ATOM 348 CD LYS A 20 8.963 -3.644 -2.010 1.00 0.00 C ATOM 349 CE LYS A 20 9.469 -4.345 -3.303 1.00 0.00 C ATOM 350 NZ LYS A 20 10.832 -3.916 -3.674 1.00 1.00 N ATOM 0 H LYS A 20 6.900 0.215 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 20 5.245 -1.932 -2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.706 -1.834 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.690 -3.262 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.941 -3.545 -2.793 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.821 -2.034 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.719 -2.944 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.819 -4.385 -1.224 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.457 -5.425 -3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.785 -4.127 -4.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.127 -4.409 -4.541 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 10.840 -2.889 -3.840 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.491 -4.147 -2.903 1.00 1.00 H new ATOM 364 N CYS A 21 4.022 -2.741 -0.042 1.00 0.00 N ATOM 365 CA CYS A 21 3.003 -2.874 0.986 1.00 0.00 C ATOM 366 C CYS A 21 3.716 -2.953 2.308 1.00 0.00 C ATOM 367 O CYS A 21 4.856 -3.389 2.325 1.00 0.00 O ATOM 368 CB CYS A 21 2.182 -4.163 0.735 1.00 0.00 C ATOM 369 SG CYS A 21 0.889 -4.436 1.977 1.00 -1.00 S ATOM 0 H CYS A 21 4.143 -3.556 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 21 2.315 -2.028 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.723 -4.108 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.856 -5.020 0.726 1.00 0.00 H new ATOM 374 N PHE A 22 3.052 -2.545 3.413 1.00 0.00 N ATOM 375 CA PHE A 22 3.651 -2.638 4.737 1.00 0.00 C ATOM 376 C PHE A 22 3.025 -3.807 5.464 1.00 0.00 C ATOM 377 O PHE A 22 2.656 -3.687 6.622 1.00 0.00 O ATOM 378 CB PHE A 22 3.442 -1.263 5.421 1.00 0.00 C ATOM 379 CG PHE A 22 4.202 -1.113 6.743 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.598 -1.114 6.753 1.00 0.00 C ATOM 381 CD2 PHE A 22 3.508 -0.955 7.947 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.299 -0.972 7.952 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.208 -0.770 9.144 1.00 0.00 C ATOM 384 CZ PHE A 22 5.601 -0.788 9.149 1.00 0.00 C ATOM 0 H PHE A 22 2.110 -2.153 3.401 1.00 0.00 H new ATOM 0 HA PHE A 22 4.723 -2.837 4.723 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.759 -0.475 4.738 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.378 -1.116 5.605 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.140 -1.226 5.826 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.428 -0.976 7.953 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.379 -1.004 7.955 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.668 -0.613 10.066 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.140 -0.660 10.076 1.00 0.00 H new ATOM 394 N ARG A 23 2.927 -4.960 4.760 1.00 0.00 N ATOM 395 CA ARG A 23 2.490 -6.211 5.373 1.00 0.00 C ATOM 396 C ARG A 23 3.152 -7.350 4.622 1.00 0.00 C ATOM 397 O ARG A 23 3.897 -8.096 5.238 1.00 0.00 O ATOM 398 CB ARG A 23 0.947 -6.426 5.413 1.00 0.00 C ATOM 399 CG ARG A 23 0.575 -7.463 6.516 1.00 0.00 C ATOM 400 CD ARG A 23 -0.571 -8.455 6.171 1.00 0.00 C ATOM 401 NE ARG A 23 -1.929 -7.916 6.200 1.00 0.00 N ATOM 402 CZ ARG A 23 -3.002 -8.667 6.068 1.00 1.00 C ATOM 403 NH1 ARG A 23 -2.950 -9.964 5.861 1.00 0.00 N ATOM 404 NH2 ARG A 23 -4.191 -8.119 6.148 1.00 0.00 N ATOM 0 H ARG A 23 3.148 -5.037 3.767 1.00 0.00 H new ATOM 0 HA ARG A 23 2.789 -6.173 6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.446 -5.479 5.611 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.596 -6.776 4.442 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.467 -8.041 6.757 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.296 -6.918 7.418 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.385 -8.859 5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.520 -9.291 6.869 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.051 -6.912 6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.047 -10.434 5.796 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.812 -10.500 5.766 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.280 -7.116 6.312 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.026 -8.696 6.047 1.00 0.00 H new ATOM 418 N CYS A 24 2.897 -7.484 3.296 1.00 0.00 N ATOM 419 CA CYS A 24 3.514 -8.539 2.492 1.00 0.00 C ATOM 420 C CYS A 24 4.604 -8.038 1.565 1.00 0.00 C ATOM 421 O CYS A 24 5.088 -8.835 0.776 1.00 0.00 O ATOM 422 CB CYS A 24 2.400 -9.248 1.678 1.00 0.00 C ATOM 423 SG CYS A 24 1.571 -8.100 0.529 1.00 -1.00 S ATOM 0 H CYS A 24 2.270 -6.872 2.774 1.00 0.00 H new ATOM 0 HA CYS A 24 4.005 -9.232 3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.831 -10.077 1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.665 -9.674 2.361 1.00 0.00 H new ATOM 428 N GLY A 25 5.028 -6.755 1.615 1.00 0.00 N ATOM 429 CA GLY A 25 6.102 -6.298 0.735 1.00 0.00 C ATOM 430 C GLY A 25 5.757 -6.265 -0.737 1.00 0.00 C ATOM 431 O GLY A 25 6.655 -6.007 -1.523 1.00 0.00 O ATOM 0 H GLY A 25 4.649 -6.043 2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.402 -5.297 1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.966 -6.947 0.875 1.00 0.00 H new ATOM 435 N ALA A 26 4.497 -6.520 -1.150 1.00 0.00 N ATOM 436 CA ALA A 26 4.178 -6.547 -2.573 1.00 0.00 C ATOM 437 C ALA A 26 4.132 -5.149 -3.147 1.00 0.00 C ATOM 438 O ALA A 26 3.415 -4.322 -2.606 1.00 0.00 O ATOM 439 CB ALA A 26 2.797 -7.221 -2.770 1.00 0.00 C ATOM 0 H ALA A 26 3.710 -6.704 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 26 4.955 -7.109 -3.091 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.552 -7.245 -3.832 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.831 -8.239 -2.383 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.036 -6.654 -2.234 1.00 0.00 H new ATOM 445 N ASP A 27 4.878 -4.866 -4.242 1.00 0.00 N ATOM 446 CA ASP A 27 4.778 -3.558 -4.881 1.00 0.00 C ATOM 447 C ASP A 27 3.378 -3.281 -5.373 1.00 0.00 C ATOM 448 O ASP A 27 2.621 -4.219 -5.569 1.00 0.00 O ATOM 449 CB ASP A 27 5.769 -3.439 -6.067 1.00 0.00 C ATOM 450 CG ASP A 27 5.918 -2.004 -6.498 1.00 0.00 C ATOM 451 OD1 ASP A 27 6.810 -1.310 -5.940 1.00 -0.50 O ATOM 452 OD2 ASP A 27 5.149 -1.561 -7.393 1.00 -0.50 O ATOM 0 H ASP A 27 5.533 -5.513 -4.681 1.00 0.00 H new ATOM 0 HA ASP A 27 5.033 -2.819 -4.122 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.741 -3.839 -5.776 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.415 -4.040 -6.904 1.00 0.00 H new ATOM 457 N LYS A 28 3.026 -1.994 -5.590 1.00 0.00 N ATOM 458 CA LYS A 28 1.749 -1.669 -6.221 1.00 0.00 C ATOM 459 C LYS A 28 1.440 -2.611 -7.358 1.00 0.00 C ATOM 460 O LYS A 28 0.316 -3.081 -7.422 1.00 0.00 O ATOM 461 CB LYS A 28 1.773 -0.235 -6.824 1.00 0.00 C ATOM 462 CG LYS A 28 1.155 0.817 -5.868 1.00 0.00 C ATOM 463 CD LYS A 28 -0.385 0.635 -5.744 1.00 0.00 C ATOM 464 CE LYS A 28 -1.166 1.975 -5.747 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.153 2.668 -7.053 1.00 1.00 N ATOM 0 H LYS A 28 3.600 -1.188 -5.341 1.00 0.00 H new ATOM 0 HA LYS A 28 0.994 -1.751 -5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.802 0.044 -7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.226 -0.231 -7.767 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.614 0.730 -4.883 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.376 1.819 -6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.738 0.016 -6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.607 0.096 -4.823 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.199 1.784 -5.458 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.740 2.635 -4.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.693 3.554 -6.981 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.172 2.882 -7.323 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.585 2.057 -7.775 1.00 1.00 H new ATOM 479 N PHE A 29 2.421 -2.878 -8.251 1.00 0.00 N ATOM 480 CA PHE A 29 2.163 -3.718 -9.418 1.00 0.00 C ATOM 481 C PHE A 29 3.035 -4.947 -9.313 1.00 0.00 C ATOM 482 O PHE A 29 3.790 -5.257 -10.220 1.00 0.00 O ATOM 483 CB PHE A 29 2.413 -2.855 -10.684 1.00 0.00 C ATOM 484 CG PHE A 29 1.321 -3.103 -11.731 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.401 -4.198 -12.595 1.00 0.00 C ATOM 486 CD2 PHE A 29 0.235 -2.226 -11.831 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.419 -4.399 -13.567 1.00 0.00 C ATOM 488 CE2 PHE A 29 -0.741 -2.422 -12.807 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.650 -3.509 -13.679 1.00 0.00 C ATOM 0 H PHE A 29 3.376 -2.527 -8.179 1.00 0.00 H new ATOM 0 HA PHE A 29 1.135 -4.075 -9.477 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.431 -1.799 -10.413 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.389 -3.093 -11.106 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.225 -4.891 -12.511 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.153 -1.393 -11.149 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.487 -5.246 -14.234 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.568 -1.733 -12.889 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.404 -3.660 -14.437 1.00 0.00 H new ATOM 499 N ASP A 30 2.943 -5.666 -8.172 1.00 0.00 N ATOM 500 CA ASP A 30 3.832 -6.805 -7.970 1.00 0.00 C ATOM 501 C ASP A 30 3.445 -7.938 -8.921 1.00 0.00 C ATOM 502 O ASP A 30 2.333 -7.957 -9.446 1.00 0.00 O ATOM 503 CB ASP A 30 3.766 -7.326 -6.512 1.00 0.00 C ATOM 504 CG ASP A 30 5.015 -8.069 -6.120 1.00 0.00 C ATOM 505 OD1 ASP A 30 6.075 -7.400 -5.961 1.00 -0.50 O ATOM 506 OD2 ASP A 30 4.949 -9.318 -5.964 1.00 -0.50 O ATOM 0 H ASP A 30 2.288 -5.481 -7.413 1.00 0.00 H new ATOM 0 HA ASP A 30 4.850 -6.472 -8.173 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.616 -6.486 -5.834 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.904 -7.983 -6.401 1.00 0.00 H new HETATM 511 N NH2 A 31 4.354 -8.909 -9.162 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 2.816 2.240 7.197 1.00 0.00 C HETATM 516 C2 AQN A 32 1.650 2.040 7.942 1.00 0.00 C HETATM 517 C3 AQN A 32 0.549 1.159 7.401 1.00 0.00 C HETATM 518 O3 AQN A 32 0.671 0.647 6.299 1.00 0.00 O HETATM 519 C4 AQN A 32 -0.687 0.906 8.232 1.00 0.00 C HETATM 520 C5 AQN A 32 -1.704 0.095 7.733 1.00 0.00 C HETATM 521 C6 AQN A 32 -2.826 -0.219 8.500 1.00 0.00 C HETATM 522 C7 AQN A 32 -2.957 0.340 9.773 1.00 0.00 C HETATM 523 C8 AQN A 32 -1.966 1.194 10.260 1.00 0.00 C HETATM 524 C9 AQN A 32 -0.830 1.474 9.498 1.00 0.00 C HETATM 525 C10 AQN A 32 0.258 2.384 10.018 1.00 0.00 C HETATM 526 O10 AQN A 32 0.130 2.905 11.115 1.00 0.00 O HETATM 527 C11 AQN A 32 1.499 2.644 9.193 1.00 0.00 C HETATM 528 C12 AQN A 32 2.500 3.493 9.668 1.00 0.00 C HETATM 529 C13 AQN A 32 3.672 3.682 8.935 1.00 0.00 C HETATM 530 C14 AQN A 32 3.852 3.011 7.725 1.00 0.00 C HETATM 531 S15 AQN A 32 5.374 3.161 6.836 1.00 0.00 S HETATM 532 OS1 AQN A 32 6.387 3.734 7.705 1.00 0.00 O HETATM 533 OS2 AQN A 32 5.627 1.894 6.176 1.00 0.00 O HETATM 534 OS3 AQN A 32 4.971 4.192 5.827 1.00 -1.00 O HETATM 0 HOS3 AQN A 32 4.009 4.365 5.902 1.00 -1.00 H new HETATM 0 H8 AQN A 32 -2.080 1.647 11.245 1.00 0.00 H new HETATM 0 H7 AQN A 32 -3.830 0.110 10.384 1.00 0.00 H new HETATM 0 H6 AQN A 32 -3.590 -0.892 8.111 1.00 0.00 H new HETATM 0 H5 AQN A 32 -1.621 -0.303 6.722 1.00 0.00 H new HETATM 0 H13 AQN A 32 4.446 4.353 9.307 1.00 0.00 H new HETATM 0 H12 AQN A 32 2.365 4.011 10.617 1.00 0.00 H new HETATM 0 H1 AQN A 32 2.915 1.795 6.207 1.00 0.00 H new HETATM 542 ZN ZN A 33 -0.035 -6.404 0.991 1.00 2.00 ZN