USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=3 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 USER MOD Single : A 13 ASN : amide:sc= -0.627 K(o=-0.63,f=-9.5!) USER MOD Single : A 14 ASN : amide:sc= -2.44 K(o=-2.4,f=-4.5!) USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00125) 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 -3.207 11.471 -5.987 1.00 0.00 C HETATM 2 O ACE A 0 -3.833 12.203 -5.207 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.798 11.989 -7.345 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.712 11.953 -7.436 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.248 11.370 -8.121 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.138 13.018 -7.459 1.00 0.00 H new ATOM 7 N LYS A 1 -2.842 10.202 -5.728 1.00 0.00 N ATOM 8 CA LYS A 1 -3.182 9.594 -4.447 1.00 0.00 C ATOM 9 C LYS A 1 -2.235 10.128 -3.406 1.00 0.00 C ATOM 10 O LYS A 1 -1.198 9.524 -3.187 1.00 0.00 O ATOM 11 CB LYS A 1 -3.144 8.047 -4.551 1.00 0.00 C ATOM 12 CG LYS A 1 -3.382 7.363 -3.177 1.00 0.00 C ATOM 13 CD LYS A 1 -4.100 5.996 -3.303 1.00 0.00 C ATOM 14 CE LYS A 1 -3.363 4.982 -4.214 1.00 0.00 C ATOM 15 NZ LYS A 1 -4.109 3.705 -4.260 1.00 1.00 N ATOM 0 H LYS A 1 -2.328 9.601 -6.372 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.200 9.853 -4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.903 7.713 -5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.178 7.734 -4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.424 7.220 -2.677 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.976 8.024 -2.546 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.212 5.562 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.104 6.159 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.263 5.390 -5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.354 4.810 -3.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.607 3.032 -4.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 -4.182 3.311 -3.300 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 -5.063 3.874 -4.639 1.00 1.00 H new ATOM 29 N PHE A 2 -2.586 11.261 -2.751 1.00 0.00 N ATOM 30 CA PHE A 2 -1.734 11.801 -1.698 1.00 0.00 C ATOM 31 C PHE A 2 -2.151 11.254 -0.352 1.00 0.00 C ATOM 32 O PHE A 2 -2.318 12.029 0.576 1.00 0.00 O ATOM 33 CB PHE A 2 -1.803 13.349 -1.706 1.00 0.00 C ATOM 34 CG PHE A 2 -1.487 13.898 -3.103 1.00 0.00 C ATOM 35 CD1 PHE A 2 -0.211 13.732 -3.646 1.00 0.00 C ATOM 36 CD2 PHE A 2 -2.461 14.575 -3.845 1.00 0.00 C ATOM 37 CE1 PHE A 2 0.087 14.224 -4.920 1.00 0.00 C ATOM 38 CE2 PHE A 2 -2.160 15.086 -5.108 1.00 0.00 C ATOM 39 CZ PHE A 2 -0.883 14.909 -5.649 1.00 0.00 C ATOM 0 H PHE A 2 -3.434 11.797 -2.936 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.704 11.497 -1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.796 13.675 -1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.095 13.753 -0.982 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.551 13.220 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.453 14.703 -3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.071 14.073 -5.340 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.914 15.619 -5.668 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.649 15.301 -6.628 1.00 0.00 H new ATOM 49 N GLU A 3 -2.319 9.920 -0.214 1.00 0.00 N ATOM 50 CA GLU A 3 -2.693 9.369 1.083 1.00 0.00 C ATOM 51 C GLU A 3 -2.427 7.885 1.090 1.00 0.00 C ATOM 52 O GLU A 3 -2.078 7.343 0.053 1.00 0.00 O ATOM 53 CB GLU A 3 -4.197 9.656 1.352 1.00 0.00 C ATOM 54 CG GLU A 3 -4.415 10.403 2.694 1.00 0.00 C ATOM 55 CD GLU A 3 -5.861 10.767 2.902 1.00 0.00 C ATOM 56 OE1 GLU A 3 -6.745 10.164 2.235 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -6.121 11.670 3.744 1.00 -0.50 O ATOM 0 H GLU A 3 -2.204 9.236 -0.962 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.102 9.836 1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.604 10.252 0.535 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.749 8.716 1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.076 9.776 3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.807 11.307 2.710 1.00 0.00 H new ATOM 64 N ASP A 4 -2.590 7.234 2.263 1.00 0.00 N ATOM 65 CA ASP A 4 -2.401 5.789 2.366 1.00 0.00 C ATOM 66 C ASP A 4 -3.081 5.032 1.249 1.00 0.00 C ATOM 67 O ASP A 4 -3.963 5.582 0.609 1.00 0.00 O ATOM 68 CB ASP A 4 -2.948 5.289 3.728 1.00 0.00 C ATOM 69 CG ASP A 4 -4.330 5.819 3.993 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.240 5.553 3.164 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.510 6.506 5.034 1.00 -0.50 O ATOM 0 H ASP A 4 -2.849 7.690 3.138 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.331 5.599 2.287 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.967 4.199 3.736 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.277 5.602 4.528 1.00 0.00 H new ATOM 76 N TRP A 5 -2.668 3.765 1.017 1.00 0.00 N ATOM 77 CA TRP A 5 -3.208 2.993 -0.096 1.00 0.00 C ATOM 78 C TRP A 5 -3.498 1.593 0.364 1.00 0.00 C ATOM 79 O TRP A 5 -3.029 1.237 1.435 1.00 0.00 O ATOM 80 CB TRP A 5 -2.191 3.010 -1.257 1.00 0.00 C ATOM 81 CG TRP A 5 -0.808 2.623 -0.824 1.00 0.00 C ATOM 82 CD1 TRP A 5 0.149 3.463 -0.405 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.222 1.233 -0.794 1.00 0.00 C ATOM 84 NE1 TRP A 5 1.235 2.788 -0.133 1.00 0.00 N ATOM 85 CE2 TRP A 5 1.073 1.474 -0.371 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.691 -0.043 -1.088 1.00 0.00 C ATOM 87 CZ2 TRP A 5 2.007 0.446 -0.257 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.251 -1.077 -1.013 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.580 -0.824 -0.653 1.00 0.00 C ATOM 0 H TRP A 5 -1.975 3.274 1.581 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.141 3.430 -0.450 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.527 2.328 -2.038 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.164 4.008 -1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.040 4.533 -0.307 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.098 3.206 0.216 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.721 -0.226 -1.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 3.005 0.621 0.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.054 -2.089 -1.237 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.295 -1.633 -0.682 1.00 0.00 H new ATOM 100 N LEU A 6 -4.281 0.820 -0.426 1.00 0.00 N ATOM 101 CA LEU A 6 -4.737 -0.490 0.027 1.00 0.00 C ATOM 102 C LEU A 6 -4.203 -1.522 -0.935 1.00 0.00 C ATOM 103 O LEU A 6 -4.537 -1.454 -2.107 1.00 0.00 O ATOM 104 CB LEU A 6 -6.284 -0.411 0.148 1.00 0.00 C ATOM 105 CG LEU A 6 -6.897 -1.427 1.155 1.00 0.00 C ATOM 106 CD1 LEU A 6 -8.390 -1.095 1.412 1.00 0.00 C ATOM 107 CD2 LEU A 6 -6.761 -2.882 0.648 1.00 0.00 C ATOM 0 H LEU A 6 -4.598 1.085 -1.359 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.366 -0.788 1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.563 0.598 0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.723 -0.580 -0.835 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.342 -1.342 2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.806 -1.814 2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.473 -0.090 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.941 -1.148 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.200 -3.564 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.281 -2.985 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.707 -3.124 0.514 1.00 0.00 H new ATOM 119 N CYS A 7 -3.349 -2.462 -0.463 1.00 0.00 N ATOM 120 CA CYS A 7 -2.700 -3.389 -1.384 1.00 0.00 C ATOM 121 C CYS A 7 -3.735 -4.132 -2.181 1.00 0.00 C ATOM 122 O CYS A 7 -4.785 -4.417 -1.627 1.00 0.00 O ATOM 123 CB CYS A 7 -1.809 -4.371 -0.571 1.00 0.00 C ATOM 124 SG CYS A 7 -0.657 -5.365 -1.564 1.00 -1.00 S ATOM 0 H CYS A 7 -3.107 -2.587 0.520 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.071 -2.839 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.236 -3.799 0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.456 -5.045 -0.010 1.00 0.00 H new ATOM 129 N ASN A 8 -3.458 -4.445 -3.469 1.00 0.00 N ATOM 130 CA ASN A 8 -4.412 -5.207 -4.275 1.00 0.00 C ATOM 131 C ASN A 8 -4.039 -6.675 -4.285 1.00 0.00 C ATOM 132 O ASN A 8 -4.491 -7.389 -5.167 1.00 0.00 O ATOM 133 CB ASN A 8 -4.462 -4.629 -5.723 1.00 0.00 C ATOM 134 CG ASN A 8 -5.873 -4.256 -6.105 1.00 0.00 C ATOM 135 OD1 ASN A 8 -6.666 -5.153 -6.350 1.00 0.00 O ATOM 136 ND2 ASN A 8 -6.225 -2.952 -6.159 1.00 0.00 N ATOM 0 H ASN A 8 -2.599 -4.184 -3.954 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.405 -5.118 -3.835 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.819 -3.752 -5.791 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.073 -5.365 -6.426 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.178 -2.691 -6.410 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.537 -2.229 -5.948 1.00 0.00 H new ATOM 143 N LYS A 9 -3.214 -7.130 -3.310 1.00 0.00 N ATOM 144 CA LYS A 9 -2.687 -8.489 -3.309 1.00 0.00 C ATOM 145 C LYS A 9 -3.157 -9.139 -2.026 1.00 0.00 C ATOM 146 O LYS A 9 -3.865 -10.131 -2.110 1.00 0.00 O ATOM 147 CB LYS A 9 -1.137 -8.385 -3.454 1.00 0.00 C ATOM 148 CG LYS A 9 -0.525 -9.459 -4.390 1.00 0.00 C ATOM 149 CD LYS A 9 -0.612 -10.880 -3.779 1.00 0.00 C ATOM 150 CE LYS A 9 -0.218 -11.938 -4.839 1.00 0.00 C ATOM 151 NZ LYS A 9 -0.219 -13.297 -4.260 1.00 1.00 N ATOM 0 H LYS A 9 -2.907 -6.563 -2.519 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.038 -9.111 -4.133 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.882 -7.396 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.682 -8.474 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.045 -9.444 -5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.518 -9.214 -4.590 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.049 -10.955 -2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.624 -11.070 -3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.915 -11.896 -5.676 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.771 -11.709 -5.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.048 -13.986 -4.992 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 0.464 -13.341 -3.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -1.170 -13.522 -3.904 1.00 1.00 H new ATOM 165 N CYS A 10 -2.794 -8.581 -0.843 1.00 0.00 N ATOM 166 CA CYS A 10 -3.297 -9.094 0.429 1.00 0.00 C ATOM 167 C CYS A 10 -4.387 -8.233 1.031 1.00 0.00 C ATOM 168 O CYS A 10 -4.786 -8.527 2.147 1.00 0.00 O ATOM 169 CB CYS A 10 -2.116 -9.144 1.426 1.00 0.00 C ATOM 170 SG CYS A 10 -1.587 -7.432 1.780 1.00 -1.00 S ATOM 0 H CYS A 10 -2.162 -7.785 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.727 -10.077 0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.417 -9.646 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.289 -9.717 1.006 1.00 0.00 H new ATOM 175 N CYS A 11 -4.890 -7.184 0.342 1.00 0.00 N ATOM 176 CA CYS A 11 -6.010 -6.419 0.886 1.00 0.00 C ATOM 177 C CYS A 11 -5.739 -5.821 2.255 1.00 0.00 C ATOM 178 O CYS A 11 -6.636 -5.848 3.083 1.00 0.00 O ATOM 179 CB CYS A 11 -7.299 -7.280 0.908 1.00 0.00 C ATOM 180 SG CYS A 11 -7.508 -8.118 -0.696 1.00 0.00 S ATOM 0 H CYS A 11 -4.545 -6.863 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.150 -5.572 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.242 -8.017 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.164 -6.651 1.115 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.589 -8.840 -0.671 1.00 0.00 H new ATOM 186 N LEU A 12 -4.521 -5.277 2.496 1.00 0.00 N ATOM 187 CA LEU A 12 -4.184 -4.683 3.790 1.00 0.00 C ATOM 188 C LEU A 12 -3.839 -3.227 3.568 1.00 0.00 C ATOM 189 O LEU A 12 -3.323 -2.911 2.507 1.00 0.00 O ATOM 190 CB LEU A 12 -3.039 -5.523 4.418 1.00 0.00 C ATOM 191 CG LEU A 12 -2.604 -5.056 5.839 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.249 -6.254 6.753 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.376 -4.116 5.751 1.00 0.00 C ATOM 0 H LEU A 12 -3.768 -5.243 1.809 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.013 -4.701 4.497 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.356 -6.564 4.472 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.174 -5.488 3.756 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.451 -4.524 6.271 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.951 -5.887 7.735 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.119 -6.903 6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.427 -6.818 6.311 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.087 -3.800 6.753 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.546 -4.645 5.284 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.630 -3.240 5.154 1.00 0.00 H new ATOM 205 N ASN A 13 -4.135 -2.334 4.545 1.00 0.00 N ATOM 206 CA ASN A 13 -3.934 -0.903 4.328 1.00 0.00 C ATOM 207 C ASN A 13 -2.506 -0.519 4.632 1.00 0.00 C ATOM 208 O ASN A 13 -1.944 -1.086 5.553 1.00 0.00 O ATOM 209 CB ASN A 13 -4.967 -0.105 5.160 1.00 0.00 C ATOM 210 CG ASN A 13 -5.081 1.335 4.723 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.147 1.870 4.149 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.231 1.989 4.985 1.00 0.00 N ATOM 0 H ASN A 13 -4.503 -2.582 5.463 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.101 -0.656 3.280 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.943 -0.584 5.076 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.684 -0.140 6.212 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.340 2.963 4.701 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.992 1.510 5.467 1.00 0.00 H new ATOM 219 N ASN A 14 -1.907 0.419 3.860 1.00 0.00 N ATOM 220 CA ASN A 14 -0.466 0.657 3.945 1.00 0.00 C ATOM 221 C ASN A 14 -0.208 2.140 3.955 1.00 0.00 C ATOM 222 O ASN A 14 -1.033 2.847 3.401 1.00 0.00 O ATOM 223 CB ASN A 14 0.147 0.085 2.647 1.00 0.00 C ATOM 224 CG ASN A 14 -0.578 -1.176 2.261 1.00 0.00 C ATOM 225 OD1 ASN A 14 -1.430 -1.130 1.387 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.286 -2.316 2.908 1.00 0.00 N ATOM 0 H ASN A 14 -2.397 1.008 3.187 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.046 0.202 4.842 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.074 0.819 1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.207 -0.123 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.781 -3.176 2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.431 -2.321 3.633 1.00 0.00 H new ATOM 233 N PHE A 15 0.899 2.647 4.544 1.00 0.00 N ATOM 234 CA PHE A 15 1.083 4.096 4.570 1.00 0.00 C ATOM 235 C PHE A 15 1.472 4.637 3.216 1.00 0.00 C ATOM 236 O PHE A 15 1.946 3.892 2.374 1.00 0.00 O ATOM 237 CB PHE A 15 2.161 4.557 5.586 1.00 0.00 C ATOM 238 CG PHE A 15 1.680 4.423 7.034 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.609 5.205 7.486 1.00 0.00 C ATOM 240 CD2 PHE A 15 2.308 3.548 7.925 1.00 0.00 C ATOM 241 CE1 PHE A 15 0.142 5.073 8.795 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.861 3.438 9.241 1.00 0.00 C ATOM 243 CZ PHE A 15 0.764 4.189 9.673 1.00 0.00 C ATOM 0 H PHE A 15 1.638 2.099 4.984 1.00 0.00 H new ATOM 0 HA PHE A 15 0.114 4.490 4.875 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.066 3.965 5.448 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.426 5.595 5.387 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.142 5.914 6.818 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.145 2.953 7.592 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.703 5.658 9.127 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.363 2.772 9.927 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.400 4.084 10.684 1.00 0.00 H new ATOM 253 N ARG A 16 1.275 5.961 3.026 1.00 0.00 N ATOM 254 CA ARG A 16 1.694 6.608 1.787 1.00 0.00 C ATOM 255 C ARG A 16 3.187 6.540 1.635 1.00 0.00 C ATOM 256 O ARG A 16 3.645 6.099 0.592 1.00 0.00 O ATOM 257 CB ARG A 16 1.212 8.079 1.749 1.00 0.00 C ATOM 258 CG ARG A 16 1.892 8.896 0.620 1.00 0.00 C ATOM 259 CD ARG A 16 0.971 10.065 0.186 1.00 0.00 C ATOM 260 NE ARG A 16 1.702 11.214 -0.345 1.00 0.00 N ATOM 261 CZ ARG A 16 2.215 11.282 -1.554 1.00 1.00 C ATOM 262 NH1 ARG A 16 2.150 10.310 -2.431 1.00 0.00 N ATOM 263 NH2 ARG A 16 2.829 12.388 -1.904 1.00 0.00 N ATOM 0 H ARG A 16 0.837 6.582 3.706 1.00 0.00 H new ATOM 0 HA ARG A 16 1.238 6.076 0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.131 8.101 1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.418 8.551 2.710 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.849 9.285 0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.101 8.250 -0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.273 9.706 -0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.376 10.386 1.041 1.00 0.00 H new ATOM 0 HE ARG A 16 1.823 12.021 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.680 9.437 -2.191 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.569 10.427 -3.354 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.898 13.164 -1.245 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.238 12.472 -2.835 1.00 0.00 H new ATOM 277 N LYS A 17 3.948 6.976 2.661 1.00 0.00 N ATOM 278 CA LYS A 17 5.401 6.924 2.545 1.00 0.00 C ATOM 279 C LYS A 17 5.826 5.571 2.047 1.00 0.00 C ATOM 280 O LYS A 17 6.722 5.507 1.220 1.00 0.00 O ATOM 281 CB LYS A 17 6.107 7.154 3.905 1.00 0.00 C ATOM 282 CG LYS A 17 6.174 8.660 4.266 1.00 0.00 C ATOM 283 CD LYS A 17 6.889 8.866 5.627 1.00 0.00 C ATOM 284 CE LYS A 17 7.566 10.258 5.736 1.00 0.00 C ATOM 285 NZ LYS A 17 6.631 11.383 5.524 1.00 1.00 N ATOM 0 H LYS A 17 3.590 7.351 3.540 1.00 0.00 H new ATOM 0 HA LYS A 17 5.686 7.716 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.574 6.615 4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.116 6.743 3.866 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.705 9.203 3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.166 9.073 4.313 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.166 8.753 6.435 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.641 8.088 5.761 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.023 10.356 6.721 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.371 10.321 5.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.142 12.283 5.627 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 6.226 11.322 4.568 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 5.867 11.336 6.228 1.00 1.00 H new ATOM 299 N ARG A 18 5.202 4.484 2.542 1.00 0.00 N ATOM 300 CA ARG A 18 5.626 3.171 2.091 1.00 0.00 C ATOM 301 C ARG A 18 5.195 2.975 0.660 1.00 0.00 C ATOM 302 O ARG A 18 4.000 2.966 0.411 1.00 0.00 O ATOM 303 CB ARG A 18 5.063 2.037 2.983 1.00 0.00 C ATOM 304 CG ARG A 18 5.584 2.099 4.445 1.00 0.00 C ATOM 305 CD ARG A 18 7.131 1.995 4.567 1.00 0.00 C ATOM 306 NE ARG A 18 7.648 0.923 3.719 1.00 0.00 N ATOM 307 CZ ARG A 18 7.632 -0.350 4.045 1.00 1.00 C ATOM 308 NH1 ARG A 18 7.150 -0.805 5.175 1.00 0.00 N ATOM 309 NH2 ARG A 18 8.125 -1.220 3.197 1.00 0.00 N ATOM 0 H ARG A 18 4.441 4.496 3.221 1.00 0.00 H new ATOM 0 HA ARG A 18 6.712 3.122 2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.974 2.093 2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.330 1.074 2.548 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.256 3.034 4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.129 1.291 5.017 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.587 2.943 4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.407 1.809 5.605 1.00 0.00 H new ATOM 0 HE ARG A 18 8.047 1.179 2.816 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.758 -0.158 5.860 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.166 -1.806 5.370 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.510 -0.903 2.307 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.124 -2.214 3.427 1.00 0.00 H new ATOM 323 N LEU A 19 6.156 2.817 -0.283 1.00 0.00 N ATOM 324 CA LEU A 19 5.789 2.489 -1.655 1.00 0.00 C ATOM 325 C LEU A 19 5.486 1.008 -1.752 1.00 0.00 C ATOM 326 O LEU A 19 4.895 0.624 -2.750 1.00 0.00 O ATOM 327 CB LEU A 19 6.968 2.843 -2.613 1.00 0.00 C ATOM 328 CG LEU A 19 6.519 3.352 -4.013 1.00 0.00 C ATOM 329 CD1 LEU A 19 5.958 4.805 -3.944 1.00 0.00 C ATOM 330 CD2 LEU A 19 7.734 3.332 -4.978 1.00 0.00 C ATOM 0 H LEU A 19 7.157 2.911 -0.113 1.00 0.00 H new ATOM 0 HA LEU A 19 4.908 3.063 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.588 3.606 -2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.594 1.960 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 19 5.728 2.694 -4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.655 5.126 -4.941 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.097 4.831 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.730 5.476 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.424 3.688 -5.961 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.519 3.980 -4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.114 2.314 -5.064 1.00 0.00 H new ATOM 342 N LYS A 20 5.887 0.172 -0.756 1.00 0.00 N ATOM 343 CA LYS A 20 5.665 -1.268 -0.844 1.00 0.00 C ATOM 344 C LYS A 20 4.826 -1.749 0.309 1.00 0.00 C ATOM 345 O LYS A 20 4.734 -1.059 1.311 1.00 0.00 O ATOM 346 CB LYS A 20 7.030 -1.998 -0.843 1.00 0.00 C ATOM 347 CG LYS A 20 7.726 -1.848 -2.220 1.00 0.00 C ATOM 348 CD LYS A 20 9.254 -2.073 -2.097 1.00 0.00 C ATOM 349 CE LYS A 20 9.869 -2.429 -3.472 1.00 0.00 C ATOM 350 NZ LYS A 20 11.334 -2.223 -3.468 1.00 1.00 N ATOM 0 H LYS A 20 6.356 0.479 0.096 1.00 0.00 H new ATOM 0 HA LYS A 20 5.132 -1.487 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.668 -1.588 -0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.884 -3.054 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.305 -2.565 -2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.532 -0.854 -2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.728 -1.174 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.452 -2.875 -1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.645 -3.467 -3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.414 -1.814 -4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.722 -2.469 -4.401 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.544 -1.226 -3.257 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.768 -2.829 -2.742 1.00 1.00 H new ATOM 364 N CYS A 21 4.195 -2.934 0.159 1.00 0.00 N ATOM 365 CA CYS A 21 3.290 -3.402 1.198 1.00 0.00 C ATOM 366 C CYS A 21 4.138 -3.965 2.304 1.00 0.00 C ATOM 367 O CYS A 21 5.112 -4.623 1.976 1.00 0.00 O ATOM 368 CB CYS A 21 2.350 -4.483 0.616 1.00 0.00 C ATOM 369 SG CYS A 21 1.100 -4.921 1.849 1.00 -1.00 S ATOM 0 H CYS A 21 4.297 -3.554 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 21 2.668 -2.593 1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.869 -4.113 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.924 -5.366 0.334 1.00 0.00 H new ATOM 374 N PHE A 22 3.808 -3.723 3.594 1.00 0.00 N ATOM 375 CA PHE A 22 4.644 -4.253 4.667 1.00 0.00 C ATOM 376 C PHE A 22 4.223 -5.637 5.104 1.00 0.00 C ATOM 377 O PHE A 22 4.771 -6.107 6.088 1.00 0.00 O ATOM 378 CB PHE A 22 4.582 -3.278 5.873 1.00 0.00 C ATOM 379 CG PHE A 22 5.543 -3.595 7.038 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.857 -4.040 6.848 1.00 0.00 C ATOM 381 CD2 PHE A 22 5.088 -3.419 8.352 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.705 -4.269 7.934 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.930 -3.658 9.440 1.00 0.00 C ATOM 384 CZ PHE A 22 7.244 -4.077 9.235 1.00 0.00 C ATOM 0 H PHE A 22 2.998 -3.184 3.898 1.00 0.00 H new ATOM 0 HA PHE A 22 5.663 -4.339 4.288 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.795 -2.271 5.514 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.563 -3.270 6.259 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.221 -4.209 5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.073 -3.094 8.525 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.720 -4.596 7.765 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.562 -3.518 10.445 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.898 -4.251 10.076 1.00 0.00 H new ATOM 394 N ARG A 23 3.268 -6.295 4.401 1.00 0.00 N ATOM 395 CA ARG A 23 2.820 -7.629 4.779 1.00 0.00 C ATOM 396 C ARG A 23 3.265 -8.594 3.704 1.00 0.00 C ATOM 397 O ARG A 23 4.072 -9.452 4.024 1.00 0.00 O ATOM 398 CB ARG A 23 1.282 -7.612 5.000 1.00 0.00 C ATOM 399 CG ARG A 23 0.783 -8.995 5.527 1.00 0.00 C ATOM 400 CD ARG A 23 -0.335 -9.661 4.675 1.00 0.00 C ATOM 401 NE ARG A 23 -1.674 -9.373 5.184 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.183 -9.933 6.261 1.00 1.00 C ATOM 403 NH1 ARG A 23 -1.518 -10.766 7.028 1.00 0.00 N ATOM 404 NH2 ARG A 23 -3.422 -9.654 6.595 1.00 0.00 N ATOM 0 H ARG A 23 2.805 -5.914 3.576 1.00 0.00 H new ATOM 0 HA ARG A 23 3.261 -7.956 5.721 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.021 -6.830 5.713 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.778 -7.371 4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.633 -9.675 5.578 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.415 -8.867 6.545 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.259 -9.312 3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.181 -10.740 4.658 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.247 -8.699 4.676 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.554 -11.010 6.801 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.965 -11.169 7.851 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.972 -9.013 6.023 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.834 -10.078 7.426 1.00 0.00 H new ATOM 418 N CYS A 24 2.785 -8.470 2.443 1.00 0.00 N ATOM 419 CA CYS A 24 3.272 -9.348 1.382 1.00 0.00 C ATOM 420 C CYS A 24 4.545 -8.833 0.744 1.00 0.00 C ATOM 421 O CYS A 24 5.104 -9.568 -0.055 1.00 0.00 O ATOM 422 CB CYS A 24 2.177 -9.600 0.309 1.00 0.00 C ATOM 423 SG CYS A 24 1.656 -8.071 -0.535 1.00 -1.00 S ATOM 0 H CYS A 24 2.083 -7.789 2.153 1.00 0.00 H new ATOM 0 HA CYS A 24 3.513 -10.301 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.554 -10.308 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.311 -10.063 0.781 1.00 0.00 H new ATOM 428 N GLY A 25 5.045 -7.612 1.058 1.00 0.00 N ATOM 429 CA GLY A 25 6.293 -7.170 0.442 1.00 0.00 C ATOM 430 C GLY A 25 6.157 -6.849 -1.027 1.00 0.00 C ATOM 431 O GLY A 25 7.188 -6.639 -1.648 1.00 0.00 O ATOM 0 H GLY A 25 4.617 -6.951 1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.655 -6.286 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.047 -7.947 0.568 1.00 0.00 H new ATOM 435 N ALA A 26 4.930 -6.808 -1.596 1.00 0.00 N ATOM 436 CA ALA A 26 4.774 -6.616 -3.033 1.00 0.00 C ATOM 437 C ALA A 26 4.380 -5.182 -3.291 1.00 0.00 C ATOM 438 O ALA A 26 3.621 -4.645 -2.499 1.00 0.00 O ATOM 439 CB ALA A 26 3.676 -7.591 -3.523 1.00 0.00 C ATOM 0 H ALA A 26 4.055 -6.905 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 26 5.702 -6.819 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.536 -7.471 -4.597 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.978 -8.616 -3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.740 -7.373 -3.008 1.00 0.00 H new ATOM 445 N ASP A 27 4.885 -4.541 -4.371 1.00 0.00 N ATOM 446 CA ASP A 27 4.552 -3.138 -4.602 1.00 0.00 C ATOM 447 C ASP A 27 3.098 -2.986 -4.981 1.00 0.00 C ATOM 448 O ASP A 27 2.446 -3.966 -5.301 1.00 0.00 O ATOM 449 CB ASP A 27 5.501 -2.476 -5.639 1.00 0.00 C ATOM 450 CG ASP A 27 5.554 -0.973 -5.515 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.579 -0.296 -5.943 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.575 -0.448 -4.992 1.00 -0.50 O ATOM 0 H ASP A 27 5.501 -4.963 -5.066 1.00 0.00 H new ATOM 0 HA ASP A 27 4.705 -2.603 -3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.505 -2.881 -5.514 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.173 -2.741 -6.644 1.00 0.00 H new ATOM 457 N LYS A 28 2.579 -1.739 -4.947 1.00 0.00 N ATOM 458 CA LYS A 28 1.202 -1.489 -5.363 1.00 0.00 C ATOM 459 C LYS A 28 0.955 -2.010 -6.757 1.00 0.00 C ATOM 460 O LYS A 28 -0.175 -2.389 -7.022 1.00 0.00 O ATOM 461 CB LYS A 28 0.902 0.037 -5.337 1.00 0.00 C ATOM 462 CG LYS A 28 1.005 0.594 -3.888 1.00 0.00 C ATOM 463 CD LYS A 28 2.048 1.727 -3.660 1.00 0.00 C ATOM 464 CE LYS A 28 1.488 3.168 -3.819 1.00 0.00 C ATOM 465 NZ LYS A 28 1.761 3.723 -5.161 1.00 1.00 N ATOM 0 H LYS A 28 3.090 -0.911 -4.640 1.00 0.00 H new ATOM 0 HA LYS A 28 0.545 -2.009 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.605 0.562 -5.984 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.096 0.223 -5.733 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.024 0.967 -3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.245 -0.233 -3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.464 1.622 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.870 1.592 -4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.413 3.161 -3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.931 3.815 -3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.371 4.685 -5.225 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 2.788 3.754 -5.321 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 1.316 3.121 -5.883 1.00 1.00 H new ATOM 479 N PHE A 29 1.982 -2.032 -7.642 1.00 0.00 N ATOM 480 CA PHE A 29 1.773 -2.466 -9.021 1.00 0.00 C ATOM 481 C PHE A 29 2.470 -3.785 -9.265 1.00 0.00 C ATOM 482 O PHE A 29 3.096 -3.949 -10.301 1.00 0.00 O ATOM 483 CB PHE A 29 2.302 -1.317 -9.923 1.00 0.00 C ATOM 484 CG PHE A 29 1.344 -1.073 -11.093 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.246 -0.227 -10.909 1.00 0.00 C ATOM 486 CD2 PHE A 29 1.552 -1.674 -12.337 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.612 0.056 -11.974 1.00 0.00 C ATOM 488 CE2 PHE A 29 0.688 -1.398 -13.398 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.387 -0.527 -13.221 1.00 0.00 C ATOM 0 H PHE A 29 2.939 -1.758 -7.420 1.00 0.00 H new ATOM 0 HA PHE A 29 0.722 -2.649 -9.246 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.409 -0.405 -9.336 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.292 -1.570 -10.302 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.061 0.210 -9.939 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.381 -2.352 -12.478 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.448 0.725 -11.832 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.853 -1.861 -14.360 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.044 -0.304 -14.048 1.00 0.00 H new ATOM 499 N ASP A 30 2.366 -4.738 -8.309 1.00 0.00 N ATOM 500 CA ASP A 30 3.081 -6.011 -8.425 1.00 0.00 C ATOM 501 C ASP A 30 2.025 -7.118 -8.457 1.00 0.00 C ATOM 502 O ASP A 30 1.071 -7.046 -9.231 1.00 0.00 O ATOM 503 CB ASP A 30 4.088 -6.013 -7.250 1.00 0.00 C ATOM 504 CG ASP A 30 5.126 -7.103 -7.337 1.00 0.00 C ATOM 505 OD1 ASP A 30 4.766 -8.293 -7.128 1.00 -0.50 O ATOM 506 OD2 ASP A 30 6.313 -6.773 -7.606 1.00 -0.50 O ATOM 0 H ASP A 30 1.801 -4.644 -7.465 1.00 0.00 H new ATOM 0 HA ASP A 30 3.666 -6.171 -9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.592 -5.047 -7.214 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.539 -6.121 -6.314 1.00 0.00 H new HETATM 511 N NH2 A 31 2.108 -8.194 -7.638 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 3.236 0.277 8.520 1.00 0.00 C HETATM 516 C2 AQN A 32 1.998 0.159 9.161 1.00 0.00 C HETATM 517 C3 AQN A 32 0.714 0.397 8.398 1.00 0.00 C HETATM 518 O3 AQN A 32 0.760 0.744 7.229 1.00 0.00 O HETATM 519 C4 AQN A 32 -0.623 0.210 9.080 1.00 0.00 C HETATM 520 C5 AQN A 32 -1.814 0.402 8.376 1.00 0.00 C HETATM 521 C6 AQN A 32 -3.040 0.246 9.027 1.00 0.00 C HETATM 522 C7 AQN A 32 -3.083 -0.146 10.366 1.00 0.00 C HETATM 523 C8 AQN A 32 -1.895 -0.343 11.068 1.00 0.00 C HETATM 524 C9 AQN A 32 -0.667 -0.154 10.429 1.00 0.00 C HETATM 525 C10 AQN A 32 0.616 -0.347 11.205 1.00 0.00 C HETATM 526 O10 AQN A 32 0.572 -0.642 12.387 1.00 0.00 O HETATM 527 C11 AQN A 32 1.949 -0.179 10.515 1.00 0.00 C HETATM 528 C12 AQN A 32 3.135 -0.357 11.233 1.00 0.00 C HETATM 529 C13 AQN A 32 4.368 -0.201 10.602 1.00 0.00 C HETATM 530 C14 AQN A 32 4.420 0.147 9.251 1.00 0.00 C HETATM 531 S15 AQN A 32 5.981 0.385 8.448 1.00 0.00 S HETATM 532 OS1 AQN A 32 6.536 -0.909 8.099 1.00 0.00 O HETATM 533 OS2 AQN A 32 5.803 1.396 7.429 1.00 0.00 O HETATM 534 OS3 AQN A 32 6.808 0.980 9.546 1.00 -1.00 O HETATM 0 HOS3 AQN A 32 7.713 1.158 9.214 1.00 -1.00 H new HETATM 0 H8 AQN A 32 -1.924 -0.644 12.115 1.00 0.00 H new HETATM 0 H7 AQN A 32 -4.042 -0.298 10.861 1.00 0.00 H new HETATM 0 H6 AQN A 32 -3.968 0.431 8.486 1.00 0.00 H new HETATM 0 H5 AQN A 32 -1.787 0.673 7.321 1.00 0.00 H new HETATM 0 H13 AQN A 32 5.291 -0.351 11.163 1.00 0.00 H new HETATM 0 H12 AQN A 32 3.095 -0.619 12.290 1.00 0.00 H new HETATM 0 H1 AQN A 32 3.277 0.471 7.448 1.00 0.00 H new HETATM 542 ZN ZN A 33 0.104 -6.511 0.378 1.00 2.00 ZN