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=-0.00947 K(o=-0.0095,f=-1.3) USER MOD Single : A 14 ASN : amide:sc= -0.117 X(o=-0.12,f=0.26) 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 -1.505 -5.261 -3.161 1.00 0.57 C HETATM 2 O ACE A 0 -0.846 -6.286 -3.241 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -2.837 -5.300 -2.466 1.00 0.06 C HETATM 0 H1 ACE A 0 -2.826 -4.613 -1.620 1.00 0.06 H new HETATM 0 H2 ACE A 0 -3.620 -5.003 -3.164 1.00 0.06 H new HETATM 0 H3 ACE A 0 -3.032 -6.312 -2.110 1.00 0.06 H new ATOM 7 N LYS A 1 -1.107 -4.078 -3.673 1.00 -0.73 N ATOM 8 CA LYS A 1 0.139 -3.984 -4.419 1.00 0.36 C ATOM 9 C LYS A 1 1.173 -3.345 -3.520 1.00 0.57 C ATOM 10 O LYS A 1 1.195 -2.131 -3.400 1.00 -0.57 O ATOM 11 CB LYS A 1 -0.118 -3.160 -5.706 1.00 0.00 C ATOM 12 CG LYS A 1 0.824 -3.627 -6.845 1.00 0.00 C ATOM 13 CD LYS A 1 0.814 -2.636 -8.033 1.00 0.00 C ATOM 14 CE LYS A 1 -0.364 -2.810 -9.018 1.00 0.50 C ATOM 15 NZ LYS A 1 -0.289 -1.803 -10.104 1.00 -0.85 N ATOM 0 H LYS A 1 -1.623 -3.203 -3.581 1.00 -0.73 H new ATOM 0 HA LYS A 1 0.511 -4.962 -4.723 1.00 0.36 H new ATOM 0 HB2 LYS A 1 -1.157 -3.273 -6.016 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.042 -2.101 -5.505 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.839 -3.726 -6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.517 -4.614 -7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.792 -1.620 -7.639 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.748 -2.744 -8.584 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.344 -3.813 -9.443 1.00 0.50 H new ATOM 0 HE3 LYS A 1 -1.309 -2.708 -8.485 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 -1.088 -1.935 -10.756 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 -0.330 -0.848 -9.695 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 0.604 -1.919 -10.624 1.00 -0.85 H new ATOM 29 N PHE A 2 2.057 -4.127 -2.869 1.00 -0.73 N ATOM 30 CA PHE A 2 3.053 -3.524 -1.985 1.00 0.36 C ATOM 31 C PHE A 2 4.300 -3.187 -2.764 1.00 0.57 C ATOM 32 O PHE A 2 5.386 -3.557 -2.349 1.00 -0.57 O ATOM 33 CB PHE A 2 3.321 -4.520 -0.827 1.00 0.14 C ATOM 34 CG PHE A 2 4.066 -3.881 0.351 1.00 -0.14 C ATOM 35 CD1 PHE A 2 3.478 -2.830 1.063 1.00 -0.15 C ATOM 36 CD2 PHE A 2 5.325 -4.349 0.739 1.00 -0.15 C ATOM 37 CE1 PHE A 2 4.151 -2.233 2.129 1.00 -0.15 C ATOM 38 CE2 PHE A 2 5.982 -3.779 1.832 1.00 -0.15 C ATOM 39 CZ PHE A 2 5.399 -2.716 2.524 1.00 -0.15 C ATOM 0 H PHE A 2 2.097 -5.144 -2.939 1.00 -0.73 H new ATOM 0 HA PHE A 2 2.694 -2.586 -1.562 1.00 0.36 H new ATOM 0 HB2 PHE A 2 2.372 -4.923 -0.474 1.00 0.14 H new ATOM 0 HB3 PHE A 2 3.903 -5.361 -1.205 1.00 0.14 H new ATOM 0 HD1 PHE A 2 2.495 -2.478 0.785 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 5.792 -5.155 0.191 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 3.706 -1.397 2.648 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 6.943 -4.162 2.142 1.00 -0.15 H new ATOM 0 HZ PHE A 2 5.912 -2.269 3.362 1.00 -0.15 H new ATOM 49 N GLU A 3 4.164 -2.481 -3.910 1.00 -0.73 N ATOM 50 CA GLU A 3 5.332 -2.164 -4.722 1.00 0.36 C ATOM 51 C GLU A 3 4.870 -1.309 -5.891 1.00 0.57 C ATOM 52 O GLU A 3 4.715 -1.795 -7.001 1.00 -0.57 O ATOM 53 CB GLU A 3 6.087 -3.457 -5.168 1.00 0.00 C ATOM 54 CG GLU A 3 7.590 -3.461 -4.764 1.00 -0.11 C ATOM 55 CD GLU A 3 8.433 -4.111 -5.828 1.00 0.91 C ATOM 56 OE1 GLU A 3 8.121 -5.267 -6.222 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.412 -3.460 -6.287 1.00 -0.90 O ATOM 0 H GLU A 3 3.277 -2.134 -4.275 1.00 -0.73 H new ATOM 0 HA GLU A 3 6.060 -1.599 -4.140 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.597 -4.326 -4.728 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.008 -3.561 -6.250 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.929 -2.438 -4.601 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.715 -3.993 -3.821 1.00 -0.11 H new ATOM 64 N ASP A 4 4.620 -0.002 -5.661 1.00 -0.73 N ATOM 65 CA ASP A 4 4.147 0.863 -6.737 1.00 0.36 C ATOM 66 C ASP A 4 4.560 2.286 -6.487 1.00 0.57 C ATOM 67 O ASP A 4 5.175 2.552 -5.468 1.00 -0.57 O ATOM 68 CB ASP A 4 2.616 0.712 -6.876 1.00 -0.11 C ATOM 69 CG ASP A 4 1.888 0.827 -5.569 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.489 1.328 -4.581 1.00 -0.90 O ATOM 71 OD2 ASP A 4 0.701 0.403 -5.531 1.00 -0.90 O ATOM 0 H ASP A 4 4.737 0.459 -4.759 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.602 0.565 -7.682 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.243 1.474 -7.560 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.392 -0.256 -7.325 1.00 -0.11 H new ATOM 76 N TRP A 5 4.246 3.198 -7.431 1.00 -0.73 N ATOM 77 CA TRP A 5 4.575 4.601 -7.247 1.00 0.36 C ATOM 78 C TRP A 5 3.492 5.451 -7.854 1.00 0.57 C ATOM 79 O TRP A 5 2.707 4.917 -8.621 1.00 -0.57 O ATOM 80 CB TRP A 5 5.931 4.892 -7.925 1.00 0.18 C ATOM 81 CG TRP A 5 5.946 4.384 -9.340 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.417 3.200 -9.753 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.451 5.086 -10.571 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.288 3.081 -11.048 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.749 4.196 -11.587 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.841 6.314 -10.807 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.507 4.512 -12.919 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.543 6.607 -12.138 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.914 5.750 -13.174 1.00 -0.15 C ATOM 0 H TRP A 5 3.774 2.980 -8.308 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.649 4.834 -6.185 1.00 0.36 H new ATOM 0 HB2 TRP A 5 6.122 5.965 -7.918 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.734 4.421 -7.357 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.844 2.448 -9.106 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.559 2.255 -11.581 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.611 7.001 -10.006 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.765 3.833 -13.718 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.013 7.518 -12.372 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.739 6.051 -14.196 1.00 -0.15 H new ATOM 100 N LEU A 6 3.456 6.757 -7.501 1.00 -0.73 N ATOM 101 CA LEU A 6 2.402 7.638 -7.986 1.00 0.36 C ATOM 102 C LEU A 6 2.984 8.609 -8.978 1.00 0.57 C ATOM 103 O LEU A 6 4.025 9.180 -8.692 1.00 -0.57 O ATOM 104 CB LEU A 6 1.788 8.482 -6.849 1.00 0.00 C ATOM 105 CG LEU A 6 1.234 7.598 -5.694 1.00 0.00 C ATOM 106 CD1 LEU A 6 2.160 7.651 -4.450 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.200 8.056 -5.328 1.00 0.00 C ATOM 0 H LEU A 6 4.139 7.206 -6.891 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.633 7.005 -8.429 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.544 9.161 -6.454 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.984 9.099 -7.250 1.00 0.00 H new ATOM 0 HG LEU A 6 1.203 6.563 -6.035 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.746 7.023 -3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.152 7.288 -4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.234 8.679 -4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.585 7.435 -4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.179 9.098 -5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.847 7.958 -6.200 1.00 0.00 H new ATOM 119 N CYS A 7 2.351 8.800 -10.151 1.00 -0.73 N ATOM 120 CA CYS A 7 2.944 9.691 -11.135 1.00 0.36 C ATOM 121 C CYS A 7 2.980 11.119 -10.659 1.00 0.57 C ATOM 122 O CYS A 7 2.147 11.496 -9.851 1.00 -0.57 O ATOM 123 CB CYS A 7 2.140 9.566 -12.453 1.00 0.05 C ATOM 124 SG CYS A 7 2.937 10.443 -13.819 1.00 -1.05 S ATOM 0 H CYS A 7 1.469 8.366 -10.423 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.981 9.398 -11.298 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.031 8.513 -12.713 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.136 9.963 -12.304 1.00 0.05 H new ATOM 129 N ASN A 8 3.937 11.927 -11.173 1.00 -0.73 N ATOM 130 CA ASN A 8 4.046 13.326 -10.762 1.00 0.36 C ATOM 131 C ASN A 8 3.326 14.231 -11.742 1.00 0.57 C ATOM 132 O ASN A 8 3.654 15.403 -11.828 1.00 -0.57 O ATOM 133 CB ASN A 8 5.552 13.693 -10.621 1.00 0.06 C ATOM 134 CG ASN A 8 5.858 14.178 -9.227 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.820 13.376 -8.308 1.00 -0.57 O ATOM 136 ND2 ASN A 8 6.168 15.471 -9.014 1.00 -0.80 N ATOM 0 H ASN A 8 4.629 11.631 -11.861 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.563 13.469 -9.795 1.00 0.36 H new ATOM 0 HB2 ASN A 8 6.166 12.822 -10.851 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.812 14.466 -11.345 1.00 0.06 H new ATOM 0 HD21 ASN A 8 6.377 15.797 -8.070 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 6.194 16.125 -9.796 1.00 -0.80 H new ATOM 143 N LYS A 9 2.337 13.696 -12.491 1.00 -0.73 N ATOM 144 CA LYS A 9 1.653 14.468 -13.523 1.00 0.36 C ATOM 145 C LYS A 9 0.174 14.167 -13.454 1.00 0.57 C ATOM 146 O LYS A 9 -0.604 15.089 -13.280 1.00 -0.57 O ATOM 147 CB LYS A 9 2.282 14.072 -14.886 1.00 0.00 C ATOM 148 CG LYS A 9 2.688 15.284 -15.762 1.00 0.00 C ATOM 149 CD LYS A 9 1.479 15.931 -16.493 1.00 0.00 C ATOM 150 CE LYS A 9 1.934 16.540 -17.846 1.00 0.50 C ATOM 151 NZ LYS A 9 0.804 17.089 -18.626 1.00 -0.85 N ATOM 0 H LYS A 9 2.004 12.737 -12.393 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.768 15.543 -13.386 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.162 13.456 -14.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.571 13.458 -15.439 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.171 16.034 -15.135 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.423 14.963 -16.500 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.705 15.182 -16.665 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.039 16.707 -15.867 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.661 17.330 -17.659 1.00 0.50 H new ATOM 0 HE3 LYS A 9 2.440 15.774 -18.434 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 1.159 17.484 -19.520 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 0.121 16.331 -18.829 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 0.336 17.839 -18.078 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.228 12.884 -13.570 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.628 12.528 -13.377 1.00 0.36 C ATOM 167 C CYS A 10 -1.897 11.893 -12.024 1.00 0.57 C ATOM 168 O CYS A 10 -3.046 11.587 -11.752 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.017 11.560 -14.508 1.00 0.05 C ATOM 170 SG CYS A 10 -1.044 10.062 -14.350 1.00 -1.05 S ATOM 0 H CYS A 10 0.389 12.102 -13.791 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.229 13.437 -13.404 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.080 11.326 -14.455 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.840 12.024 -15.479 1.00 0.05 H new ATOM 175 N CYS A 11 -0.890 11.680 -11.145 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.160 11.088 -9.834 1.00 0.36 C ATOM 177 C CYS A 11 -1.666 9.663 -9.912 1.00 0.57 C ATOM 178 O CYS A 11 -2.209 9.165 -8.939 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.122 12.021 -9.051 1.00 0.23 C ATOM 180 SG CYS A 11 -1.531 12.329 -7.353 1.00 -0.41 S ATOM 0 H CYS A 11 0.089 11.906 -11.322 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.218 11.009 -9.292 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.220 12.969 -9.580 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.115 11.572 -9.015 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.365 13.114 -6.739 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.492 8.986 -11.066 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.002 7.636 -11.240 1.00 0.36 C ATOM 188 C LEU A 12 -1.005 6.683 -10.623 1.00 0.57 C ATOM 189 O LEU A 12 0.188 6.922 -10.738 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.151 7.307 -12.751 1.00 0.00 C ATOM 191 CG LEU A 12 -2.832 5.926 -13.004 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.387 6.012 -12.950 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.316 5.198 -14.277 1.00 0.00 C ATOM 0 H LEU A 12 -1.003 9.361 -11.879 1.00 -0.73 H new ATOM 0 HA LEU A 12 -2.979 7.544 -10.765 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.737 8.090 -13.233 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.166 7.313 -13.218 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.525 5.294 -12.171 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.813 5.025 -13.132 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.698 6.365 -11.967 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.740 6.706 -13.713 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.835 4.246 -14.387 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.506 5.818 -15.153 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.245 5.019 -14.185 1.00 0.00 H new ATOM 205 N ASN A 13 -1.490 5.606 -9.970 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.582 4.634 -9.373 1.00 0.36 C ATOM 207 C ASN A 13 0.014 3.745 -10.441 1.00 0.57 C ATOM 208 O ASN A 13 -0.642 3.528 -11.448 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.304 3.746 -8.320 1.00 0.06 C ATOM 210 CG ASN A 13 -0.537 3.676 -7.023 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.674 3.537 -7.053 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.214 3.765 -5.859 1.00 -0.80 N ATOM 0 H ASN A 13 -2.482 5.400 -9.850 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.208 5.195 -8.873 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.301 4.144 -8.131 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.433 2.740 -8.720 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.712 3.716 -4.972 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -2.227 3.881 -5.866 1.00 -0.80 H new ATOM 219 N ASN A 14 1.235 3.203 -10.240 1.00 -0.73 N ATOM 220 CA ASN A 14 1.813 2.304 -11.232 1.00 0.36 C ATOM 221 C ASN A 14 2.782 1.325 -10.609 1.00 0.57 C ATOM 222 O ASN A 14 3.430 1.673 -9.638 1.00 -0.57 O ATOM 223 CB ASN A 14 2.578 3.089 -12.320 1.00 0.06 C ATOM 224 CG ASN A 14 1.664 3.664 -13.369 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.587 4.874 -13.492 1.00 -0.57 O ATOM 226 ND2 ASN A 14 0.957 2.828 -14.157 1.00 -0.80 N ATOM 0 H ASN A 14 1.817 3.373 -9.420 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.975 1.763 -11.671 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.141 3.896 -11.852 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.303 2.429 -12.797 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.340 3.205 -14.876 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.039 1.819 -14.033 1.00 -0.80 H new ATOM 233 N PHE A 15 2.876 0.096 -11.170 1.00 -0.73 N ATOM 234 CA PHE A 15 3.677 -0.961 -10.545 1.00 0.36 C ATOM 235 C PHE A 15 5.119 -0.524 -10.392 1.00 0.57 C ATOM 236 O PHE A 15 5.626 0.180 -11.250 1.00 -0.57 O ATOM 237 CB PHE A 15 3.635 -2.305 -11.347 1.00 0.14 C ATOM 238 CG PHE A 15 3.393 -3.574 -10.501 1.00 -0.14 C ATOM 239 CD1 PHE A 15 4.319 -4.013 -9.550 1.00 -0.15 C ATOM 240 CD2 PHE A 15 2.231 -4.337 -10.676 1.00 -0.15 C ATOM 241 CE1 PHE A 15 4.059 -5.107 -8.724 1.00 -0.15 C ATOM 242 CE2 PHE A 15 1.953 -5.423 -9.842 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.864 -5.811 -8.860 1.00 -0.15 C ATOM 0 H PHE A 15 2.414 -0.176 -12.037 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.234 -1.138 -9.565 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.849 -2.235 -12.099 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.578 -2.419 -11.881 1.00 0.14 H new ATOM 0 HD1 PHE A 15 5.260 -3.492 -9.452 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 1.541 -4.082 -11.466 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 4.782 -5.408 -7.981 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 1.026 -5.966 -9.959 1.00 -0.15 H new ATOM 0 HZ PHE A 15 2.646 -6.647 -8.212 1.00 -0.15 H new ATOM 253 N ARG A 16 5.823 -0.950 -9.324 1.00 -0.73 N ATOM 254 CA ARG A 16 7.250 -0.660 -9.215 1.00 0.36 C ATOM 255 C ARG A 16 8.074 -1.136 -10.382 1.00 0.57 C ATOM 256 O ARG A 16 9.098 -0.543 -10.684 1.00 -0.57 O ATOM 257 CB ARG A 16 7.881 -1.192 -7.895 1.00 0.00 C ATOM 258 CG ARG A 16 7.999 -0.051 -6.852 1.00 0.00 C ATOM 259 CD ARG A 16 9.189 0.879 -7.215 1.00 0.33 C ATOM 260 NE ARG A 16 10.429 0.594 -6.486 1.00 -0.84 N ATOM 261 CZ ARG A 16 11.613 1.044 -6.834 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.833 1.756 -7.912 1.00 -0.97 N ATOM 263 NH2 ARG A 16 12.643 0.779 -6.072 1.00 -0.97 N ATOM 0 H ARG A 16 5.431 -1.482 -8.547 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.281 0.430 -9.213 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.269 -1.999 -7.492 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.867 -1.610 -8.099 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.073 0.524 -6.823 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.145 -0.471 -5.857 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.384 0.797 -8.284 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.898 1.912 -7.022 1.00 0.33 H new ATOM 0 HE ARG A 16 10.368 0.008 -5.654 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 11.060 1.990 -8.535 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 12.777 2.076 -8.128 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 12.520 0.230 -5.221 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 13.569 1.121 -6.329 1.00 -0.97 H new ATOM 277 N LYS A 17 7.629 -2.213 -11.044 1.00 -0.73 N ATOM 278 CA LYS A 17 8.360 -2.734 -12.184 1.00 0.36 C ATOM 279 C LYS A 17 8.206 -1.821 -13.376 1.00 0.57 C ATOM 280 O LYS A 17 9.012 -1.888 -14.289 1.00 -0.57 O ATOM 281 CB LYS A 17 7.772 -4.116 -12.585 1.00 0.00 C ATOM 282 CG LYS A 17 8.891 -5.162 -12.775 1.00 0.00 C ATOM 283 CD LYS A 17 8.349 -6.357 -13.593 1.00 0.00 C ATOM 284 CE LYS A 17 9.155 -7.651 -13.306 1.00 0.50 C ATOM 285 NZ LYS A 17 9.431 -8.395 -14.551 1.00 -0.85 N ATOM 0 H LYS A 17 6.780 -2.726 -10.807 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.410 -2.814 -11.904 1.00 0.36 H new ATOM 0 HB2 LYS A 17 7.078 -4.456 -11.816 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.201 -4.018 -13.508 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.740 -4.712 -13.289 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.251 -5.505 -11.805 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.299 -6.519 -13.351 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.398 -6.124 -14.657 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.095 -7.396 -12.816 1.00 0.50 H new ATOM 0 HE3 LYS A 17 8.597 -8.285 -12.617 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 9.971 -9.255 -14.329 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 8.533 -8.658 -15.005 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 9.984 -7.797 -15.198 1.00 -0.85 H new ATOM 299 N ARG A 18 7.148 -0.983 -13.399 1.00 -0.73 N ATOM 300 CA ARG A 18 6.907 -0.157 -14.569 1.00 0.36 C ATOM 301 C ARG A 18 8.086 0.767 -14.781 1.00 0.57 C ATOM 302 O ARG A 18 8.836 1.014 -13.850 1.00 -0.57 O ATOM 303 CB ARG A 18 5.640 0.736 -14.402 1.00 0.00 C ATOM 304 CG ARG A 18 4.689 0.790 -15.624 1.00 0.00 C ATOM 305 CD ARG A 18 3.488 -0.164 -15.397 1.00 0.33 C ATOM 306 NE ARG A 18 2.724 -0.325 -16.627 1.00 -0.84 N ATOM 307 CZ ARG A 18 3.082 -1.115 -17.612 1.00 1.20 C ATOM 308 NH1 ARG A 18 4.178 -1.834 -17.597 1.00 -0.97 N ATOM 309 NH2 ARG A 18 2.308 -1.192 -18.665 1.00 -0.97 N ATOM 0 H ARG A 18 6.475 -0.871 -12.641 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.762 -0.830 -15.414 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.076 0.376 -13.542 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.962 1.751 -14.170 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.332 1.809 -15.774 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.227 0.504 -16.528 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.847 -1.135 -15.055 1.00 0.33 H new ATOM 0 HD3 ARG A 18 2.845 0.233 -14.612 1.00 0.33 H new ATOM 0 HE ARG A 18 1.860 0.208 -16.729 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 4.802 -1.796 -16.791 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 4.407 -2.431 -18.391 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 1.448 -0.645 -18.707 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 2.565 -1.799 -19.443 1.00 -0.97 H new ATOM 323 N LEU A 19 8.221 1.299 -16.012 1.00 -0.73 N ATOM 324 CA LEU A 19 9.234 2.310 -16.306 1.00 0.36 C ATOM 325 C LEU A 19 8.627 3.683 -16.431 1.00 0.57 C ATOM 326 O LEU A 19 9.319 4.638 -16.125 1.00 -0.57 O ATOM 327 CB LEU A 19 9.901 1.947 -17.656 1.00 0.00 C ATOM 328 CG LEU A 19 10.873 0.743 -17.471 1.00 0.00 C ATOM 329 CD1 LEU A 19 10.528 -0.426 -18.431 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.357 1.172 -17.633 1.00 0.00 C ATOM 0 H LEU A 19 7.640 1.041 -16.810 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.956 2.326 -15.489 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.137 1.697 -18.392 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.446 2.808 -18.043 1.00 0.00 H new ATOM 0 HG LEU A 19 10.740 0.385 -16.450 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.228 -1.246 -18.272 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.513 -0.771 -18.234 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.600 -0.083 -19.463 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.003 0.305 -17.497 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.509 1.585 -18.630 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.601 1.927 -16.886 1.00 0.00 H new ATOM 342 N LYS A 20 7.364 3.835 -16.875 1.00 -0.73 N ATOM 343 CA LYS A 20 6.841 5.175 -17.057 1.00 0.36 C ATOM 344 C LYS A 20 5.352 5.100 -16.980 1.00 0.57 C ATOM 345 O LYS A 20 4.793 4.027 -17.138 1.00 -0.57 O ATOM 346 CB LYS A 20 7.264 5.797 -18.413 1.00 0.00 C ATOM 347 CG LYS A 20 6.892 4.868 -19.589 1.00 0.00 C ATOM 348 CD LYS A 20 7.468 5.375 -20.941 1.00 0.00 C ATOM 349 CE LYS A 20 8.365 4.294 -21.602 1.00 0.50 C ATOM 350 NZ LYS A 20 8.556 4.539 -23.045 1.00 -0.85 N ATOM 0 H LYS A 20 6.723 3.075 -17.102 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.249 5.817 -16.276 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.777 6.764 -18.541 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.339 5.978 -18.414 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.267 3.864 -19.390 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.807 4.794 -19.663 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.651 5.636 -21.614 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.048 6.283 -20.776 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.335 4.276 -21.106 1.00 0.50 H new ATOM 0 HE3 LYS A 20 7.915 3.312 -21.458 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 9.161 3.794 -23.447 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 7.633 4.531 -23.524 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 9.009 5.465 -23.183 1.00 -0.85 H new ATOM 364 N CYS A 21 4.719 6.250 -16.712 1.00 -0.73 N ATOM 365 CA CYS A 21 3.297 6.213 -16.481 1.00 0.36 C ATOM 366 C CYS A 21 2.587 5.756 -17.726 1.00 0.57 C ATOM 367 O CYS A 21 2.824 6.315 -18.783 1.00 -0.57 O ATOM 368 CB CYS A 21 2.839 7.613 -16.049 1.00 0.05 C ATOM 369 SG CYS A 21 1.162 7.390 -15.442 1.00 -1.05 S ATOM 0 H CYS A 21 5.157 7.170 -16.655 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.055 5.503 -15.690 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.488 8.018 -15.273 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.866 8.312 -16.885 1.00 0.05 H new ATOM 374 N PHE A 22 1.705 4.742 -17.617 1.00 -0.73 N ATOM 375 CA PHE A 22 1.011 4.248 -18.798 1.00 0.36 C ATOM 376 C PHE A 22 -0.156 5.139 -19.169 1.00 0.57 C ATOM 377 O PHE A 22 -0.791 4.874 -20.177 1.00 -0.57 O ATOM 378 CB PHE A 22 0.521 2.812 -18.484 1.00 0.14 C ATOM 379 CG PHE A 22 0.444 1.954 -19.748 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.627 1.484 -20.326 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.787 1.624 -20.322 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.582 0.665 -21.455 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.832 0.805 -21.452 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.351 0.324 -22.017 1.00 -0.15 C ATOM 0 H PHE A 22 1.469 4.268 -16.745 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.689 4.247 -19.652 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.197 2.345 -17.767 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.461 2.857 -18.014 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.580 1.756 -19.897 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.703 2.002 -19.892 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.498 0.296 -21.893 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.784 0.543 -21.890 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.313 -0.312 -22.889 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.462 6.183 -18.365 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.599 7.052 -18.636 1.00 0.36 C ATOM 396 C ARG A 23 -1.148 8.251 -19.431 1.00 0.57 C ATOM 397 O ARG A 23 -1.606 8.435 -20.546 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.201 7.542 -17.290 1.00 0.00 C ATOM 399 CG ARG A 23 -3.688 7.952 -17.428 1.00 0.00 C ATOM 400 CD ARG A 23 -4.158 8.944 -16.320 1.00 0.33 C ATOM 401 NE ARG A 23 -5.187 8.431 -15.416 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.881 9.183 -14.590 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.772 10.486 -14.515 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.741 8.606 -13.789 1.00 -0.97 N ATOM 0 H ARG A 23 0.068 6.432 -17.530 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.347 6.497 -19.203 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.112 6.751 -16.545 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.624 8.391 -16.924 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.843 8.409 -18.405 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.310 7.057 -17.393 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.292 9.238 -15.728 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.537 9.846 -16.800 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.378 7.429 -15.427 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -5.117 10.979 -15.122 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.342 11.008 -13.850 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -6.861 7.593 -13.814 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -7.290 9.169 -13.140 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.250 9.082 -18.859 1.00 -0.73 N ATOM 419 CA CYS A 24 0.210 10.267 -19.560 1.00 0.36 C ATOM 420 C CYS A 24 1.418 9.894 -20.387 1.00 0.57 C ATOM 421 O CYS A 24 1.746 10.656 -21.281 1.00 -0.57 O ATOM 422 CB CYS A 24 0.492 11.417 -18.553 1.00 0.05 C ATOM 423 SG CYS A 24 1.654 10.943 -17.242 1.00 -1.05 S ATOM 0 H CYS A 24 0.155 8.946 -17.933 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.559 10.641 -20.236 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.892 12.275 -19.093 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.447 11.735 -18.101 1.00 0.05 H new ATOM 428 N GLY A 25 2.097 8.750 -20.123 1.00 -0.73 N ATOM 429 CA GLY A 25 3.293 8.413 -20.881 1.00 0.36 C ATOM 430 C GLY A 25 4.533 8.941 -20.201 1.00 0.57 C ATOM 431 O GLY A 25 5.621 8.509 -20.551 1.00 -0.57 O ATOM 0 H GLY A 25 1.834 8.072 -19.408 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.366 7.331 -20.989 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.220 8.829 -21.886 1.00 0.36 H new ATOM 435 N ALA A 26 4.403 9.887 -19.247 1.00 -0.73 N ATOM 436 CA ALA A 26 5.575 10.532 -18.683 1.00 0.36 C ATOM 437 C ALA A 26 6.240 9.623 -17.683 1.00 0.57 C ATOM 438 O ALA A 26 5.575 8.790 -17.087 1.00 -0.57 O ATOM 439 CB ALA A 26 5.212 11.874 -17.998 1.00 0.00 C ATOM 0 H ALA A 26 3.512 10.206 -18.867 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.261 10.740 -19.504 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.114 12.328 -17.587 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.767 12.548 -18.730 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.499 11.691 -17.194 1.00 0.00 H new ATOM 445 N ASP A 27 7.564 9.771 -17.492 1.00 -0.73 N ATOM 446 CA ASP A 27 8.259 8.873 -16.583 1.00 0.36 C ATOM 447 C ASP A 27 7.939 9.229 -15.152 1.00 0.57 C ATOM 448 O ASP A 27 7.635 10.380 -14.878 1.00 -0.57 O ATOM 449 CB ASP A 27 9.783 8.848 -16.856 1.00 -0.11 C ATOM 450 CG ASP A 27 10.369 7.496 -16.557 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.550 7.189 -15.348 1.00 -0.90 O ATOM 452 OD2 ASP A 27 10.653 6.748 -17.534 1.00 -0.90 O ATOM 0 H ASP A 27 8.146 10.478 -17.940 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.902 7.859 -16.761 1.00 0.36 H new ATOM 0 HB2 ASP A 27 9.972 9.107 -17.898 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.277 9.604 -16.245 1.00 -0.11 H new ATOM 457 N LYS A 28 8.025 8.254 -14.224 1.00 -0.73 N ATOM 458 CA LYS A 28 7.833 8.567 -12.811 1.00 0.36 C ATOM 459 C LYS A 28 8.819 9.609 -12.333 1.00 0.57 C ATOM 460 O LYS A 28 8.547 10.248 -11.330 1.00 -0.57 O ATOM 461 CB LYS A 28 8.019 7.310 -11.924 1.00 0.00 C ATOM 462 CG LYS A 28 9.356 6.579 -12.213 1.00 0.00 C ATOM 463 CD LYS A 28 10.122 6.203 -10.931 1.00 0.00 C ATOM 464 CE LYS A 28 9.393 5.105 -10.124 1.00 0.50 C ATOM 465 NZ LYS A 28 10.371 4.518 -9.192 1.00 -0.85 N ATOM 0 H LYS A 28 8.221 7.274 -14.428 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.815 8.946 -12.722 1.00 0.36 H new ATOM 0 HB2 LYS A 28 7.986 7.601 -10.874 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.189 6.624 -12.091 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.153 5.675 -12.788 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.986 7.216 -12.833 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.122 5.857 -11.194 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.245 7.089 -10.309 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.549 5.527 -9.579 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.992 4.341 -10.791 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.912 3.772 -8.631 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.161 4.109 -9.730 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.731 5.258 -8.556 1.00 -0.85 H new ATOM 479 N PHE A 29 9.960 9.793 -13.035 1.00 -0.73 N ATOM 480 CA PHE A 29 10.932 10.809 -12.650 1.00 0.36 C ATOM 481 C PHE A 29 10.742 12.035 -13.514 1.00 0.57 C ATOM 482 O PHE A 29 11.689 12.791 -13.662 1.00 -0.57 O ATOM 483 CB PHE A 29 12.367 10.214 -12.786 1.00 0.14 C ATOM 484 CG PHE A 29 13.100 10.211 -11.441 1.00 -0.14 C ATOM 485 CD1 PHE A 29 13.499 11.421 -10.869 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.381 9.009 -10.784 1.00 -0.15 C ATOM 487 CE1 PHE A 29 14.193 11.430 -9.658 1.00 -0.15 C ATOM 488 CE2 PHE A 29 14.085 9.018 -9.578 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.491 10.228 -9.015 1.00 -0.15 C ATOM 0 H PHE A 29 10.217 9.252 -13.860 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.788 11.110 -11.612 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.306 9.196 -13.171 1.00 0.14 H new ATOM 0 HB3 PHE A 29 12.936 10.795 -13.511 1.00 0.14 H new ATOM 0 HD1 PHE A 29 13.270 12.353 -11.365 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 13.053 8.072 -11.210 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 14.499 12.368 -9.218 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 14.315 8.087 -9.081 1.00 -0.15 H new ATOM 0 HZ PHE A 29 15.035 10.234 -8.082 1.00 -0.15 H new ATOM 499 N ASP A 30 9.543 12.271 -14.098 1.00 -0.73 N ATOM 500 CA ASP A 30 9.380 13.440 -14.956 1.00 0.36 C ATOM 501 C ASP A 30 7.958 13.946 -14.863 1.00 0.57 C ATOM 502 O ASP A 30 7.742 15.003 -14.292 1.00 -0.57 O ATOM 503 CB ASP A 30 9.837 13.095 -16.397 1.00 -0.11 C ATOM 504 CG ASP A 30 10.009 14.336 -17.229 1.00 0.91 C ATOM 505 OD1 ASP A 30 10.800 15.226 -16.819 1.00 -0.90 O ATOM 506 OD2 ASP A 30 9.362 14.425 -18.307 1.00 -0.90 O ATOM 0 H ASP A 30 8.714 11.687 -13.990 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.016 14.260 -14.623 1.00 0.36 H new ATOM 0 HB2 ASP A 30 10.778 12.546 -16.360 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 9.103 12.439 -16.866 1.00 -0.11 H new HETATM 511 N NH2 A 31 6.945 13.227 -15.383 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.141 9.772 -15.240 1.00 2.00 ZN