USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 253 hydrogens (5 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 K(o=0,f=-1.1) USER MOD Single : A 14 ASN : amide:sc= -5.07 K(o=-5.1,f=-6.9!) 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 ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.152 -4.573 -1.828 1.00 0.57 C HETATM 2 O ACE A 0 -0.459 -5.561 -1.642 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -2.414 -4.401 -1.032 1.00 0.06 C HETATM 0 H1 ACE A 0 -2.357 -3.478 -0.454 1.00 0.06 H new HETATM 0 H2 ACE A 0 -3.267 -4.353 -1.709 1.00 0.06 H new HETATM 0 H3 ACE A 0 -2.535 -5.246 -0.355 1.00 0.06 H new ATOM 7 N LYS A 1 -0.857 -3.609 -2.723 1.00 -0.73 N ATOM 8 CA LYS A 1 0.324 -3.728 -3.564 1.00 0.36 C ATOM 9 C LYS A 1 1.387 -2.811 -3.006 1.00 0.57 C ATOM 10 O LYS A 1 1.353 -1.616 -3.252 1.00 -0.57 O ATOM 11 CB LYS A 1 -0.080 -3.389 -5.020 1.00 0.00 C ATOM 12 CG LYS A 1 0.750 -4.218 -6.036 1.00 0.00 C ATOM 13 CD LYS A 1 0.361 -3.808 -7.476 1.00 0.00 C ATOM 14 CE LYS A 1 -0.831 -4.608 -8.064 1.00 0.50 C ATOM 15 NZ LYS A 1 -1.817 -3.724 -8.725 1.00 -0.85 N ATOM 0 H LYS A 1 -1.411 -2.765 -2.872 1.00 -0.73 H new ATOM 0 HA LYS A 1 0.735 -4.738 -3.572 1.00 0.36 H new ATOM 0 HB2 LYS A 1 -1.142 -3.590 -5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.070 -2.325 -5.204 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.815 -4.051 -5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.568 -5.282 -5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.112 -2.747 -7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.227 -3.938 -8.125 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.459 -5.338 -8.783 1.00 0.50 H new ATOM 0 HE3 LYS A 1 -1.321 -5.167 -7.267 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 -2.598 -4.297 -9.104 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 -2.192 -3.043 -8.033 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 -1.356 -3.209 -9.502 1.00 -0.85 H new ATOM 29 N PHE A 2 2.354 -3.349 -2.236 1.00 -0.73 N ATOM 30 CA PHE A 2 3.443 -2.520 -1.727 1.00 0.36 C ATOM 31 C PHE A 2 4.564 -2.479 -2.737 1.00 0.57 C ATOM 32 O PHE A 2 5.699 -2.732 -2.368 1.00 -0.57 O ATOM 33 CB PHE A 2 3.932 -3.085 -0.365 1.00 0.14 C ATOM 34 CG PHE A 2 2.922 -2.764 0.740 1.00 -0.14 C ATOM 35 CD1 PHE A 2 2.954 -1.503 1.344 1.00 -0.15 C ATOM 36 CD2 PHE A 2 1.981 -3.707 1.164 1.00 -0.15 C ATOM 37 CE1 PHE A 2 2.077 -1.196 2.386 1.00 -0.15 C ATOM 38 CE2 PHE A 2 1.106 -3.401 2.210 1.00 -0.15 C ATOM 39 CZ PHE A 2 1.155 -2.148 2.822 1.00 -0.15 C ATOM 0 H PHE A 2 2.397 -4.331 -1.963 1.00 -0.73 H new ATOM 0 HA PHE A 2 3.092 -1.501 -1.568 1.00 0.36 H new ATOM 0 HB2 PHE A 2 4.068 -4.164 -0.440 1.00 0.14 H new ATOM 0 HB3 PHE A 2 4.903 -2.658 -0.114 1.00 0.14 H new ATOM 0 HD1 PHE A 2 3.662 -0.762 1.002 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 1.930 -4.673 0.683 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 2.112 -0.223 2.854 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 0.390 -4.136 2.546 1.00 -0.15 H new ATOM 0 HZ PHE A 2 0.480 -1.915 3.632 1.00 -0.15 H new ATOM 49 N GLU A 3 4.292 -2.159 -4.023 1.00 -0.73 N ATOM 50 CA GLU A 3 5.373 -2.144 -4.998 1.00 0.36 C ATOM 51 C GLU A 3 4.948 -1.309 -6.184 1.00 0.57 C ATOM 52 O GLU A 3 4.864 -1.803 -7.299 1.00 -0.57 O ATOM 53 CB GLU A 3 5.747 -3.607 -5.365 1.00 0.00 C ATOM 54 CG GLU A 3 6.971 -3.663 -6.310 1.00 -0.11 C ATOM 55 CD GLU A 3 7.996 -4.704 -5.967 1.00 0.91 C ATOM 56 OE1 GLU A 3 8.715 -4.497 -4.953 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.108 -5.708 -6.720 1.00 -0.90 O ATOM 0 H GLU A 3 3.369 -1.919 -4.386 1.00 -0.73 H new ATOM 0 HA GLU A 3 6.275 -1.684 -4.594 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.963 -4.167 -4.455 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.896 -4.092 -5.843 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.618 -3.844 -7.325 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.455 -2.686 -6.310 1.00 -0.11 H new ATOM 64 N ASP A 4 4.658 -0.011 -5.944 1.00 -0.73 N ATOM 65 CA ASP A 4 4.135 0.833 -7.012 1.00 0.36 C ATOM 66 C ASP A 4 4.492 2.264 -6.738 1.00 0.57 C ATOM 67 O ASP A 4 5.070 2.533 -5.696 1.00 -0.57 O ATOM 68 CB ASP A 4 2.599 0.680 -7.130 1.00 -0.11 C ATOM 69 CG ASP A 4 2.180 -0.758 -7.059 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.254 -1.361 -5.951 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.760 -1.291 -8.116 1.00 -0.90 O ATOM 0 H ASP A 4 4.777 0.454 -5.044 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.581 0.522 -7.957 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.115 1.241 -6.330 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.261 1.112 -8.072 1.00 -0.11 H new ATOM 76 N TRP A 5 4.159 3.181 -7.667 1.00 -0.73 N ATOM 77 CA TRP A 5 4.435 4.589 -7.440 1.00 0.36 C ATOM 78 C TRP A 5 3.329 5.417 -8.027 1.00 0.57 C ATOM 79 O TRP A 5 2.600 4.894 -8.853 1.00 -0.57 O ATOM 80 CB TRP A 5 5.792 4.961 -8.071 1.00 0.18 C ATOM 81 CG TRP A 5 5.912 4.435 -9.471 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.462 3.269 -9.837 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.465 5.111 -10.730 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.414 3.140 -11.139 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.860 4.228 -11.712 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.829 6.322 -11.014 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.688 4.504 -13.063 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.656 6.604 -12.367 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.092 5.731 -13.366 1.00 -0.15 C ATOM 0 H TRP A 5 3.710 2.967 -8.557 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.487 4.787 -6.369 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.906 6.045 -8.078 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.600 4.559 -7.460 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.883 2.543 -9.158 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.751 2.325 -11.652 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.494 6.994 -10.237 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.996 3.812 -13.833 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.170 7.525 -12.652 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.965 6.012 -14.401 1.00 -0.15 H new ATOM 100 N LEU A 6 3.212 6.689 -7.583 1.00 -0.73 N ATOM 101 CA LEU A 6 2.160 7.562 -8.074 1.00 0.36 C ATOM 102 C LEU A 6 2.748 8.549 -9.041 1.00 0.57 C ATOM 103 O LEU A 6 3.637 9.296 -8.667 1.00 -0.57 O ATOM 104 CB LEU A 6 1.477 8.368 -6.944 1.00 0.00 C ATOM 105 CG LEU A 6 0.431 7.519 -6.166 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.027 6.969 -4.848 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.823 8.381 -5.880 1.00 0.00 C ATOM 0 H LEU A 6 3.832 7.115 -6.894 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.413 6.922 -8.544 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.235 8.732 -6.251 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.987 9.244 -7.370 1.00 0.00 H new ATOM 0 HG LEU A 6 0.148 6.664 -6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.273 6.380 -4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.888 6.340 -5.073 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.340 7.800 -4.216 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.556 7.787 -5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.540 9.247 -5.281 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.256 8.717 -6.822 1.00 0.00 H new ATOM 119 N CYS A 7 2.278 8.544 -10.292 1.00 -0.73 N ATOM 120 CA CYS A 7 2.803 9.473 -11.282 1.00 0.36 C ATOM 121 C CYS A 7 2.748 10.951 -10.819 1.00 0.57 C ATOM 122 O CYS A 7 1.817 11.376 -10.137 1.00 -0.57 O ATOM 123 CB CYS A 7 2.017 9.307 -12.590 1.00 0.05 C ATOM 124 SG CYS A 7 2.805 10.326 -13.855 1.00 -1.05 S ATOM 0 H CYS A 7 1.549 7.918 -10.633 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.856 9.233 -11.429 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.006 8.261 -12.897 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.979 9.609 -12.451 1.00 0.05 H new ATOM 129 N ASN A 8 3.736 11.763 -11.237 1.00 -0.73 N ATOM 130 CA ASN A 8 3.771 13.168 -10.841 1.00 0.36 C ATOM 131 C ASN A 8 3.098 14.048 -11.876 1.00 0.57 C ATOM 132 O ASN A 8 3.457 15.207 -12.009 1.00 -0.57 O ATOM 133 CB ASN A 8 5.252 13.587 -10.605 1.00 0.06 C ATOM 134 CG ASN A 8 5.423 14.153 -9.223 1.00 0.57 C ATOM 135 OD1 ASN A 8 6.057 13.525 -8.391 1.00 -0.57 O ATOM 136 ND2 ASN A 8 4.861 15.344 -8.944 1.00 -0.80 N ATOM 0 H ASN A 8 4.505 11.470 -11.839 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.213 13.298 -9.914 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.906 12.724 -10.735 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.550 14.327 -11.347 1.00 0.06 H new ATOM 0 HD21 ASN A 8 4.959 15.748 -8.013 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 4.337 15.842 -9.664 1.00 -0.80 H new ATOM 143 N LYS A 9 2.111 13.505 -12.617 1.00 -0.73 N ATOM 144 CA LYS A 9 1.447 14.251 -13.682 1.00 0.36 C ATOM 145 C LYS A 9 -0.035 13.960 -13.633 1.00 0.57 C ATOM 146 O LYS A 9 -0.819 14.883 -13.495 1.00 -0.57 O ATOM 147 CB LYS A 9 2.001 13.811 -15.064 1.00 0.00 C ATOM 148 CG LYS A 9 2.270 14.997 -16.021 1.00 0.00 C ATOM 149 CD LYS A 9 3.678 15.613 -15.820 1.00 0.00 C ATOM 150 CE LYS A 9 4.182 16.203 -17.160 1.00 0.50 C ATOM 151 NZ LYS A 9 5.308 17.132 -16.943 1.00 -0.85 N ATOM 0 H LYS A 9 1.763 12.554 -12.491 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.630 15.317 -13.544 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.927 13.255 -14.916 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.291 13.129 -15.532 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.169 14.658 -17.052 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.514 15.766 -15.863 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.640 16.393 -15.059 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.371 14.852 -15.462 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.496 15.395 -17.821 1.00 0.50 H new ATOM 0 HE3 LYS A 9 3.367 16.726 -17.660 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 5.626 17.512 -17.857 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 5.000 17.914 -16.331 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 6.093 16.625 -16.487 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.452 12.717 -13.776 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.838 12.318 -13.665 1.00 0.36 C ATOM 167 C CYS A 10 -2.171 11.744 -12.272 1.00 0.57 C ATOM 168 O CYS A 10 -3.344 11.461 -12.023 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.100 11.272 -14.748 1.00 0.05 C ATOM 170 SG CYS A 10 -0.909 9.885 -14.478 1.00 -1.05 S ATOM 0 H CYS A 10 0.179 11.941 -13.977 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.477 13.191 -13.796 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.127 10.912 -14.693 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.967 11.705 -15.740 1.00 0.05 H new ATOM 175 N CYS A 11 -1.176 11.568 -11.354 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.473 11.079 -10.010 1.00 0.36 C ATOM 177 C CYS A 11 -2.004 9.668 -10.016 1.00 0.57 C ATOM 178 O CYS A 11 -2.639 9.264 -9.055 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.426 12.063 -9.289 1.00 0.23 C ATOM 180 SG CYS A 11 -2.161 12.028 -7.484 1.00 -0.41 S ATOM 0 H CYS A 11 -0.190 11.757 -11.531 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.539 11.037 -9.450 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.263 13.073 -9.664 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.460 11.803 -9.513 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.973 12.865 -6.910 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.750 8.902 -11.097 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.265 7.547 -11.190 1.00 0.36 C ATOM 188 C LEU A 12 -1.200 6.589 -10.729 1.00 0.57 C ATOM 189 O LEU A 12 -0.035 6.802 -11.026 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.628 7.246 -12.661 1.00 0.00 C ATOM 191 CG LEU A 12 -3.372 5.892 -12.864 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.907 6.082 -13.021 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.780 5.033 -14.016 1.00 0.00 C ATOM 0 H LEU A 12 -1.198 9.205 -11.900 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.152 7.438 -10.566 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -3.253 8.053 -13.043 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.715 7.240 -13.256 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.206 5.327 -11.947 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.382 5.111 -13.160 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.308 6.557 -12.126 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.109 6.712 -13.887 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.344 4.104 -14.104 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.844 5.587 -14.953 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.736 4.805 -13.800 1.00 0.00 H new ATOM 205 N ASN A 13 -1.621 5.538 -9.999 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.676 4.546 -9.511 1.00 0.36 C ATOM 207 C ASN A 13 -0.106 3.740 -10.651 1.00 0.57 C ATOM 208 O ASN A 13 -0.772 3.614 -11.667 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.329 3.571 -8.493 1.00 0.06 C ATOM 210 CG ASN A 13 -0.528 3.535 -7.218 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.627 3.149 -7.266 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.101 3.928 -6.062 1.00 -0.80 N ATOM 0 H ASN A 13 -2.593 5.366 -9.744 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.119 5.098 -9.010 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.350 3.887 -8.280 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.387 2.571 -8.923 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.565 3.907 -5.194 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -2.070 4.246 -6.055 1.00 -0.80 H new ATOM 219 N ASN A 14 1.113 3.179 -10.490 1.00 -0.73 N ATOM 220 CA ASN A 14 1.697 2.381 -11.558 1.00 0.36 C ATOM 221 C ASN A 14 2.674 1.377 -10.998 1.00 0.57 C ATOM 222 O ASN A 14 3.441 1.728 -10.114 1.00 -0.57 O ATOM 223 CB ASN A 14 2.487 3.231 -12.579 1.00 0.06 C ATOM 224 CG ASN A 14 2.036 4.660 -12.472 1.00 0.57 C ATOM 225 OD1 ASN A 14 2.318 5.315 -11.484 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.305 5.191 -13.460 1.00 -0.80 N ATOM 0 H ASN A 14 1.687 3.267 -9.652 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.854 1.899 -12.053 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.557 3.157 -12.384 1.00 0.06 H new ATOM 0 HB3 ASN A 14 2.321 2.858 -13.590 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.977 6.154 -13.391 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.076 4.632 -14.282 1.00 -0.80 H new ATOM 233 N PHE A 15 2.647 0.136 -11.524 1.00 -0.73 N ATOM 234 CA PHE A 15 3.511 -0.912 -10.993 1.00 0.36 C ATOM 235 C PHE A 15 4.949 -0.444 -10.939 1.00 0.57 C ATOM 236 O PHE A 15 5.417 0.171 -11.882 1.00 -0.57 O ATOM 237 CB PHE A 15 3.408 -2.243 -11.802 1.00 0.14 C ATOM 238 CG PHE A 15 3.154 -3.486 -10.929 1.00 -0.14 C ATOM 239 CD1 PHE A 15 4.057 -3.866 -9.932 1.00 -0.15 C ATOM 240 CD2 PHE A 15 2.015 -4.274 -11.127 1.00 -0.15 C ATOM 241 CE1 PHE A 15 3.824 -4.981 -9.128 1.00 -0.15 C ATOM 242 CE2 PHE A 15 1.820 -5.440 -10.383 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.705 -5.781 -9.359 1.00 -0.15 C ATOM 0 H PHE A 15 2.048 -0.151 -12.298 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.162 -1.121 -9.982 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.603 -2.152 -12.531 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.331 -2.388 -12.363 1.00 0.14 H new ATOM 0 HD1 PHE A 15 4.954 -3.284 -9.781 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 1.280 -3.978 -11.861 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 4.508 -5.225 -8.329 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 0.979 -6.082 -10.601 1.00 -0.15 H new ATOM 0 HZ PHE A 15 2.525 -6.656 -8.752 1.00 -0.15 H new ATOM 253 N ARG A 16 5.698 -0.742 -9.860 1.00 -0.73 N ATOM 254 CA ARG A 16 7.121 -0.406 -9.839 1.00 0.36 C ATOM 255 C ARG A 16 7.885 -0.975 -10.998 1.00 0.57 C ATOM 256 O ARG A 16 8.892 -0.416 -11.399 1.00 -0.57 O ATOM 257 CB ARG A 16 7.835 -0.898 -8.561 1.00 0.00 C ATOM 258 CG ARG A 16 8.092 0.238 -7.545 1.00 0.00 C ATOM 259 CD ARG A 16 8.946 -0.269 -6.348 1.00 0.33 C ATOM 260 NE ARG A 16 10.151 0.522 -6.106 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.990 0.272 -5.129 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.823 -0.698 -4.265 1.00 -0.97 N ATOM 263 NH2 ARG A 16 12.050 1.034 -5.018 1.00 -0.97 N ATOM 0 H ARG A 16 5.349 -1.201 -9.019 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.123 0.683 -9.887 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.231 -1.673 -8.088 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.785 -1.357 -8.835 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.605 1.063 -8.039 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.141 0.626 -7.180 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.332 -0.263 -5.447 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.233 -1.304 -6.531 1.00 0.33 H new ATOM 0 HE ARG A 16 10.349 1.307 -6.727 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.007 -1.306 -4.332 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.509 -0.846 -3.525 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 12.203 1.795 -5.680 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 12.722 0.867 -4.269 1.00 -0.97 H new ATOM 277 N LYS A 17 7.407 -2.104 -11.538 1.00 -0.73 N ATOM 278 CA LYS A 17 8.079 -2.686 -12.680 1.00 0.36 C ATOM 279 C LYS A 17 7.974 -1.769 -13.878 1.00 0.57 C ATOM 280 O LYS A 17 8.776 -1.883 -14.792 1.00 -0.57 O ATOM 281 CB LYS A 17 7.418 -4.051 -13.034 1.00 0.00 C ATOM 282 CG LYS A 17 8.470 -5.179 -13.177 1.00 0.00 C ATOM 283 CD LYS A 17 8.142 -6.044 -14.409 1.00 0.00 C ATOM 284 CE LYS A 17 9.193 -7.170 -14.598 1.00 0.50 C ATOM 285 NZ LYS A 17 8.628 -8.514 -14.362 1.00 -0.85 N ATOM 0 H LYS A 17 6.585 -2.610 -11.208 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.129 -2.831 -12.427 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.700 -4.319 -12.259 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.860 -3.954 -13.965 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.467 -4.749 -13.278 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.479 -5.797 -12.279 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.151 -6.483 -14.295 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.112 -5.417 -15.300 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.596 -7.121 -15.610 1.00 0.50 H new ATOM 0 HE3 LYS A 17 10.026 -7.004 -13.915 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 9.368 -9.231 -14.500 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 8.267 -8.573 -13.389 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 7.850 -8.686 -15.031 1.00 -0.85 H new ATOM 299 N ARG A 18 6.972 -0.865 -13.897 1.00 -0.73 N ATOM 300 CA ARG A 18 6.772 -0.011 -15.054 1.00 0.36 C ATOM 301 C ARG A 18 7.887 1.017 -15.095 1.00 0.57 C ATOM 302 O ARG A 18 8.134 1.654 -14.084 1.00 -0.57 O ATOM 303 CB ARG A 18 5.365 0.681 -15.024 1.00 0.00 C ATOM 304 CG ARG A 18 4.499 0.430 -16.284 1.00 0.00 C ATOM 305 CD ARG A 18 5.089 1.118 -17.536 1.00 0.33 C ATOM 306 NE ARG A 18 4.674 0.488 -18.777 1.00 -0.84 N ATOM 307 CZ ARG A 18 5.339 0.614 -19.902 1.00 1.20 C ATOM 308 NH1 ARG A 18 6.404 1.366 -20.049 1.00 -0.97 N ATOM 309 NH2 ARG A 18 4.912 -0.054 -20.941 1.00 -0.97 N ATOM 0 H ARG A 18 6.310 -0.720 -13.135 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.800 -0.619 -15.958 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.820 0.330 -14.148 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.505 1.755 -14.903 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.420 -0.642 -16.462 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.488 0.799 -16.109 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.784 2.165 -17.546 1.00 0.33 H new ATOM 0 HD3 ARG A 18 6.177 1.103 -17.473 1.00 0.33 H new ATOM 0 HE ARG A 18 3.826 -0.079 -18.774 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 6.764 1.900 -19.258 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 6.872 1.417 -20.954 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 4.087 -0.649 -20.861 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 5.404 0.019 -21.832 1.00 -0.97 H new ATOM 323 N LEU A 19 8.551 1.212 -16.260 1.00 -0.73 N ATOM 324 CA LEU A 19 9.528 2.292 -16.416 1.00 0.36 C ATOM 325 C LEU A 19 8.866 3.599 -16.771 1.00 0.57 C ATOM 326 O LEU A 19 9.563 4.495 -17.212 1.00 -0.57 O ATOM 327 CB LEU A 19 10.515 1.923 -17.564 1.00 0.00 C ATOM 328 CG LEU A 19 11.601 0.934 -17.070 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.110 0.076 -18.256 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.784 1.721 -16.445 1.00 0.00 C ATOM 0 H LEU A 19 8.423 0.636 -17.092 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.047 2.410 -15.465 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.964 1.478 -18.393 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.989 2.828 -17.945 1.00 0.00 H new ATOM 0 HG LEU A 19 11.169 0.278 -16.314 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.873 -0.617 -17.902 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.279 -0.486 -18.682 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.537 0.727 -19.019 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.545 1.021 -16.099 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.216 2.385 -17.194 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.424 2.311 -15.602 1.00 0.00 H new ATOM 342 N LYS A 20 7.538 3.762 -16.610 1.00 -0.73 N ATOM 343 CA LYS A 20 6.935 5.036 -16.945 1.00 0.36 C ATOM 344 C LYS A 20 5.472 4.993 -16.631 1.00 0.57 C ATOM 345 O LYS A 20 5.002 3.978 -16.148 1.00 -0.57 O ATOM 346 CB LYS A 20 7.114 5.374 -18.448 1.00 0.00 C ATOM 347 CG LYS A 20 7.934 6.671 -18.638 1.00 0.00 C ATOM 348 CD LYS A 20 8.331 6.875 -20.120 1.00 0.00 C ATOM 349 CE LYS A 20 9.844 6.602 -20.335 1.00 0.50 C ATOM 350 NZ LYS A 20 10.145 6.125 -21.704 1.00 -0.85 N ATOM 0 H LYS A 20 6.896 3.049 -16.263 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.432 5.806 -16.356 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.615 4.547 -18.952 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.136 5.487 -18.916 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.351 7.526 -18.295 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.832 6.629 -18.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.744 6.208 -20.752 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.095 7.894 -20.426 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.406 7.515 -20.140 1.00 0.50 H new ATOM 0 HE3 LYS A 20 10.182 5.859 -19.612 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 11.167 5.957 -21.796 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 9.631 5.239 -21.884 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 9.848 6.843 -22.395 1.00 -0.85 H new ATOM 364 N CYS A 21 4.746 6.087 -16.847 1.00 -0.73 N ATOM 365 CA CYS A 21 3.328 6.104 -16.559 1.00 0.36 C ATOM 366 C CYS A 21 2.512 5.510 -17.733 1.00 0.57 C ATOM 367 O CYS A 21 2.722 5.863 -18.886 1.00 -0.57 O ATOM 368 CB CYS A 21 2.899 7.531 -16.214 1.00 0.05 C ATOM 369 SG CYS A 21 1.203 7.366 -15.604 1.00 -1.05 S ATOM 0 H CYS A 21 5.118 6.962 -17.217 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.125 5.470 -15.696 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.551 7.969 -15.458 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.944 8.180 -17.088 1.00 0.05 H new ATOM 374 N PHE A 22 1.559 4.598 -17.452 1.00 -0.73 N ATOM 375 CA PHE A 22 0.728 4.022 -18.504 1.00 0.36 C ATOM 376 C PHE A 22 -0.529 4.825 -18.767 1.00 0.57 C ATOM 377 O PHE A 22 -1.432 4.327 -19.418 1.00 -0.57 O ATOM 378 CB PHE A 22 0.358 2.584 -18.041 1.00 0.14 C ATOM 379 CG PHE A 22 0.333 1.598 -19.207 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.482 1.427 -19.985 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.817 0.860 -19.495 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.451 0.584 -21.097 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.814 -0.055 -20.549 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.323 -0.199 -21.345 1.00 -0.15 C ATOM 0 H PHE A 22 1.355 4.254 -16.514 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.282 4.022 -19.443 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.078 2.246 -17.296 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.619 2.599 -17.557 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.393 1.947 -19.726 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.709 0.997 -18.902 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.299 0.538 -21.764 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.692 -0.652 -20.749 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.330 -0.916 -22.153 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.582 6.073 -18.259 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.719 6.962 -18.440 1.00 0.36 C ATOM 396 C ARG A 23 -1.270 8.205 -19.163 1.00 0.57 C ATOM 397 O ARG A 23 -1.853 8.512 -20.191 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.295 7.312 -17.048 1.00 0.00 C ATOM 399 CG ARG A 23 -3.387 8.413 -17.146 1.00 0.00 C ATOM 400 CD ARG A 23 -4.743 8.051 -16.474 1.00 0.33 C ATOM 401 NE ARG A 23 -4.884 8.646 -15.149 1.00 -0.84 N ATOM 402 CZ ARG A 23 -6.024 8.805 -14.516 1.00 1.20 C ATOM 403 NH1 ARG A 23 -7.165 8.370 -14.990 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.030 9.419 -13.359 1.00 -0.97 N ATOM 0 H ARG A 23 0.174 6.483 -17.710 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.494 6.480 -19.036 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.719 6.417 -16.592 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.491 7.652 -16.395 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.004 9.326 -16.690 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.567 8.634 -18.198 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.562 8.388 -17.110 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.828 6.967 -16.393 1.00 0.33 H new ATOM 0 HE ARG A 23 -4.035 8.962 -14.680 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -7.193 7.885 -15.887 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -8.026 8.517 -14.462 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -5.157 9.766 -12.961 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.907 9.550 -12.856 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.305 8.955 -18.653 1.00 -0.73 N ATOM 419 CA CYS A 24 0.236 10.107 -19.356 1.00 0.36 C ATOM 420 C CYS A 24 1.563 9.780 -20.087 1.00 0.57 C ATOM 421 O CYS A 24 2.007 10.604 -20.885 1.00 -0.57 O ATOM 422 CB CYS A 24 0.397 11.236 -18.329 1.00 0.05 C ATOM 423 SG CYS A 24 1.659 10.734 -17.095 1.00 -1.05 S ATOM 0 H CYS A 24 0.123 8.783 -17.744 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.447 10.418 -20.146 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.700 12.158 -18.825 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.554 11.437 -17.836 1.00 0.05 H new ATOM 428 N GLY A 25 2.227 8.619 -19.844 1.00 -0.73 N ATOM 429 CA GLY A 25 3.510 8.369 -20.494 1.00 0.36 C ATOM 430 C GLY A 25 4.678 8.896 -19.694 1.00 0.57 C ATOM 431 O GLY A 25 5.754 8.343 -19.831 1.00 -0.57 O ATOM 0 H GLY A 25 1.899 7.877 -19.225 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.633 7.297 -20.647 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.510 8.834 -21.480 1.00 0.36 H new ATOM 435 N ALA A 26 4.507 9.966 -18.894 1.00 -0.73 N ATOM 436 CA ALA A 26 5.621 10.578 -18.177 1.00 0.36 C ATOM 437 C ALA A 26 6.261 9.623 -17.203 1.00 0.57 C ATOM 438 O ALA A 26 5.582 8.723 -16.733 1.00 -0.57 O ATOM 439 CB ALA A 26 5.185 11.835 -17.377 1.00 0.00 C ATOM 0 H ALA A 26 3.606 10.417 -18.734 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.336 10.859 -18.951 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.048 12.255 -16.861 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.775 12.578 -18.061 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.426 11.556 -16.647 1.00 0.00 H new ATOM 445 N ASP A 27 7.566 9.804 -16.900 1.00 -0.73 N ATOM 446 CA ASP A 27 8.234 8.889 -15.987 1.00 0.36 C ATOM 447 C ASP A 27 8.146 9.375 -14.566 1.00 0.57 C ATOM 448 O ASP A 27 8.061 10.570 -14.330 1.00 -0.57 O ATOM 449 CB ASP A 27 9.712 8.646 -16.392 1.00 -0.11 C ATOM 450 CG ASP A 27 10.234 7.311 -15.923 1.00 0.91 C ATOM 451 OD1 ASP A 27 9.650 6.732 -14.964 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.236 6.836 -16.524 1.00 -0.90 O ATOM 0 H ASP A 27 8.151 10.555 -17.268 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.712 7.934 -16.054 1.00 0.36 H new ATOM 0 HB2 ASP A 27 9.801 8.705 -17.477 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.333 9.440 -15.977 1.00 -0.11 H new ATOM 457 N LYS A 28 8.193 8.435 -13.603 1.00 -0.73 N ATOM 458 CA LYS A 28 8.218 8.832 -12.204 1.00 0.36 C ATOM 459 C LYS A 28 9.422 9.687 -11.888 1.00 0.57 C ATOM 460 O LYS A 28 9.392 10.389 -10.890 1.00 -0.57 O ATOM 461 CB LYS A 28 8.249 7.590 -11.282 1.00 0.00 C ATOM 462 CG LYS A 28 9.377 6.577 -11.644 1.00 0.00 C ATOM 463 CD LYS A 28 10.198 6.164 -10.403 1.00 0.00 C ATOM 464 CE LYS A 28 9.336 5.316 -9.429 1.00 0.50 C ATOM 465 NZ LYS A 28 9.746 5.472 -8.014 1.00 -0.85 N ATOM 0 H LYS A 28 8.214 7.429 -13.770 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.311 9.410 -12.026 1.00 0.36 H new ATOM 0 HB2 LYS A 28 8.381 7.916 -10.250 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.285 7.083 -11.335 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.936 5.690 -12.100 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.040 7.021 -12.387 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.073 5.592 -10.714 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.564 7.054 -9.891 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.290 5.603 -9.533 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.407 4.265 -9.709 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.137 4.884 -7.409 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.736 5.172 -7.904 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 9.653 6.469 -7.734 1.00 -0.85 H new ATOM 479 N PHE A 29 10.481 9.648 -12.726 1.00 -0.73 N ATOM 480 CA PHE A 29 11.652 10.485 -12.504 1.00 0.36 C ATOM 481 C PHE A 29 11.536 11.757 -13.317 1.00 0.57 C ATOM 482 O PHE A 29 12.568 12.345 -13.596 1.00 -0.57 O ATOM 483 CB PHE A 29 12.928 9.668 -12.876 1.00 0.14 C ATOM 484 CG PHE A 29 13.853 9.502 -11.667 1.00 -0.14 C ATOM 485 CD1 PHE A 29 14.540 10.612 -11.166 1.00 -0.15 C ATOM 486 CD2 PHE A 29 14.022 8.251 -11.066 1.00 -0.15 C ATOM 487 CE1 PHE A 29 15.408 10.467 -10.082 1.00 -0.15 C ATOM 488 CE2 PHE A 29 14.898 8.106 -9.988 1.00 -0.15 C ATOM 489 CZ PHE A 29 15.591 9.213 -9.496 1.00 -0.15 C ATOM 0 H PHE A 29 10.537 9.049 -13.550 1.00 -0.73 H new ATOM 0 HA PHE A 29 11.723 10.777 -11.456 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.638 8.687 -13.252 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.464 10.172 -13.680 1.00 0.14 H new ATOM 0 HD1 PHE A 29 14.399 11.583 -11.618 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 13.475 7.396 -11.436 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 15.938 11.325 -9.697 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 15.039 7.136 -9.535 1.00 -0.15 H new ATOM 0 HZ PHE A 29 16.268 9.100 -8.663 1.00 -0.15 H new ATOM 499 N ASP A 30 10.313 12.201 -13.706 1.00 -0.73 N ATOM 500 CA ASP A 30 10.183 13.394 -14.541 1.00 0.36 C ATOM 501 C ASP A 30 9.408 14.452 -13.788 1.00 0.57 C ATOM 502 O ASP A 30 10.014 15.406 -13.327 1.00 -0.57 O ATOM 503 CB ASP A 30 9.565 13.004 -15.910 1.00 -0.11 C ATOM 504 CG ASP A 30 9.911 13.968 -17.011 1.00 0.91 C ATOM 505 OD1 ASP A 30 10.391 15.096 -16.721 1.00 -0.90 O ATOM 506 OD2 ASP A 30 9.697 13.591 -18.195 1.00 -0.90 O ATOM 0 H ASP A 30 9.431 11.755 -13.456 1.00 -0.73 H new ATOM 0 HA ASP A 30 11.157 13.830 -14.763 1.00 0.36 H new ATOM 0 HB2 ASP A 30 9.910 12.008 -16.186 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 8.481 12.950 -15.810 1.00 -0.11 H new HETATM 511 N NH2 A 31 8.073 14.346 -13.606 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.165 9.680 -15.337 1.00 2.00 ZN