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= -0.405 K(o=-0.4,f=-2.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 30:sc= -0.667 USER MOD Single : A 13 ASN : amide:sc= -1.49 K(o=-1.5,f=-4.9!) USER MOD Single : A 14 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.15) 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 -1.053 -0.463 -2.666 1.00 0.57 C HETATM 2 O ACE A 0 -0.756 -0.431 -3.846 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -2.502 -0.587 -2.305 1.00 0.06 C HETATM 0 H1 ACE A 0 -2.656 -1.496 -1.724 1.00 0.06 H new HETATM 0 H2 ACE A 0 -2.805 0.277 -1.714 1.00 0.06 H new HETATM 0 H3 ACE A 0 -3.101 -0.632 -3.215 1.00 0.06 H new ATOM 7 N LYS A 1 -0.131 -0.400 -1.682 1.00 -0.73 N ATOM 8 CA LYS A 1 1.278 -0.193 -2.016 1.00 0.36 C ATOM 9 C LYS A 1 1.906 -1.505 -2.423 1.00 0.57 C ATOM 10 O LYS A 1 2.938 -1.879 -1.887 1.00 -0.57 O ATOM 11 CB LYS A 1 2.006 0.483 -0.816 1.00 0.00 C ATOM 12 CG LYS A 1 3.176 1.427 -1.227 1.00 0.00 C ATOM 13 CD LYS A 1 3.169 2.706 -0.347 1.00 0.00 C ATOM 14 CE LYS A 1 4.109 3.816 -0.881 1.00 0.50 C ATOM 15 NZ LYS A 1 5.531 3.422 -0.860 1.00 -0.85 N ATOM 0 H LYS A 1 -0.334 -0.487 -0.686 1.00 -0.73 H new ATOM 0 HA LYS A 1 1.372 0.480 -2.868 1.00 0.36 H new ATOM 0 HB2 LYS A 1 1.278 1.055 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.395 -0.294 -0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.128 0.907 -1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.081 1.700 -2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.152 3.095 -0.290 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.467 2.443 0.668 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.822 4.068 -1.902 1.00 0.50 H new ATOM 0 HE3 LYS A 1 3.978 4.716 -0.281 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 6.113 4.202 -1.228 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 5.817 3.207 0.116 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 5.667 2.579 -1.454 1.00 -0.85 H new ATOM 29 N PHE A 2 1.300 -2.233 -3.382 1.00 -0.73 N ATOM 30 CA PHE A 2 1.801 -3.553 -3.733 1.00 0.36 C ATOM 31 C PHE A 2 2.900 -3.371 -4.745 1.00 0.57 C ATOM 32 O PHE A 2 2.765 -3.813 -5.874 1.00 -0.57 O ATOM 33 CB PHE A 2 0.668 -4.436 -4.312 1.00 0.14 C ATOM 34 CG PHE A 2 -0.468 -4.617 -3.297 1.00 -0.14 C ATOM 35 CD1 PHE A 2 -0.282 -5.436 -2.179 1.00 -0.15 C ATOM 36 CD2 PHE A 2 -1.699 -3.981 -3.484 1.00 -0.15 C ATOM 37 CE1 PHE A 2 -1.325 -5.639 -1.272 1.00 -0.15 C ATOM 38 CE2 PHE A 2 -2.748 -4.200 -2.590 1.00 -0.15 C ATOM 39 CZ PHE A 2 -2.561 -5.027 -1.481 1.00 -0.15 C ATOM 0 H PHE A 2 0.482 -1.928 -3.910 1.00 -0.73 H new ATOM 0 HA PHE A 2 2.182 -4.058 -2.845 1.00 0.36 H new ATOM 0 HB2 PHE A 2 0.277 -3.980 -5.222 1.00 0.14 H new ATOM 0 HB3 PHE A 2 1.069 -5.411 -4.590 1.00 0.14 H new ATOM 0 HD1 PHE A 2 0.673 -5.914 -2.016 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 -1.839 -3.317 -4.324 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 -1.174 -6.270 -0.409 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 -3.706 -3.729 -2.756 1.00 -0.15 H new ATOM 0 HZ PHE A 2 -3.371 -5.193 -0.786 1.00 -0.15 H new ATOM 49 N GLU A 3 4.008 -2.722 -4.338 1.00 -0.73 N ATOM 50 CA GLU A 3 5.132 -2.565 -5.247 1.00 0.36 C ATOM 51 C GLU A 3 4.736 -1.679 -6.406 1.00 0.57 C ATOM 52 O GLU A 3 4.704 -2.120 -7.544 1.00 -0.57 O ATOM 53 CB GLU A 3 5.652 -3.982 -5.631 1.00 0.00 C ATOM 54 CG GLU A 3 7.153 -4.018 -6.013 1.00 -0.11 C ATOM 55 CD GLU A 3 7.931 -5.122 -5.359 1.00 0.91 C ATOM 56 OE1 GLU A 3 7.501 -6.299 -5.466 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.991 -4.805 -4.750 1.00 -0.90 O ATOM 0 H GLU A 3 4.137 -2.313 -3.412 1.00 -0.73 H new ATOM 0 HA GLU A 3 5.972 -2.048 -4.782 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.484 -4.659 -4.794 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.065 -4.359 -6.468 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.238 -4.121 -7.095 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.606 -3.063 -5.747 1.00 -0.11 H new ATOM 64 N ASP A 4 4.436 -0.393 -6.119 1.00 -0.73 N ATOM 65 CA ASP A 4 4.016 0.531 -7.169 1.00 0.36 C ATOM 66 C ASP A 4 4.417 1.936 -6.799 1.00 0.57 C ATOM 67 O ASP A 4 4.968 2.130 -5.726 1.00 -0.57 O ATOM 68 CB ASP A 4 2.486 0.400 -7.373 1.00 -0.11 C ATOM 69 CG ASP A 4 1.815 0.288 -6.037 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.209 1.053 -5.113 1.00 -0.90 O ATOM 71 OD2 ASP A 4 0.914 -0.583 -5.903 1.00 -0.90 O ATOM 0 H ASP A 4 4.479 0.013 -5.184 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.507 0.288 -8.111 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.104 1.267 -7.913 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.262 -0.478 -7.980 1.00 -0.11 H new ATOM 76 N TRP A 5 4.166 2.918 -7.691 1.00 -0.73 N ATOM 77 CA TRP A 5 4.495 4.308 -7.400 1.00 0.36 C ATOM 78 C TRP A 5 3.426 5.213 -7.951 1.00 0.57 C ATOM 79 O TRP A 5 2.662 4.751 -8.784 1.00 -0.57 O ATOM 80 CB TRP A 5 5.848 4.662 -8.049 1.00 0.18 C ATOM 81 CG TRP A 5 5.877 4.206 -9.481 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.327 3.020 -9.909 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.440 4.954 -10.705 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.261 2.948 -11.213 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.784 4.100 -11.735 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.855 6.199 -10.932 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.645 4.476 -13.065 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.668 6.558 -12.268 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.099 5.738 -13.312 1.00 -0.15 C ATOM 0 H TRP A 5 3.741 2.765 -8.606 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.559 4.442 -6.320 1.00 0.36 H new ATOM 0 HB2 TRP A 5 6.012 5.739 -8.000 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.659 4.191 -7.494 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.693 2.233 -9.267 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.533 2.133 -11.762 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.563 6.849 -10.120 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.945 3.823 -13.871 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.178 7.492 -12.499 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 5.009 6.086 -14.330 1.00 -0.15 H new ATOM 100 N LEU A 6 3.385 6.480 -7.475 1.00 -0.73 N ATOM 101 CA LEU A 6 2.362 7.422 -7.910 1.00 0.36 C ATOM 102 C LEU A 6 2.960 8.372 -8.914 1.00 0.57 C ATOM 103 O LEU A 6 4.011 8.928 -8.639 1.00 -0.57 O ATOM 104 CB LEU A 6 1.804 8.308 -6.755 1.00 0.00 C ATOM 105 CG LEU A 6 0.428 7.815 -6.219 1.00 0.00 C ATOM 106 CD1 LEU A 6 0.623 6.867 -5.009 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.522 8.976 -5.839 1.00 0.00 C ATOM 0 H LEU A 6 4.047 6.857 -6.797 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.552 6.818 -8.318 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.523 8.322 -5.936 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.703 9.334 -7.108 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.046 7.270 -7.036 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.350 6.533 -4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.213 6.003 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.143 7.397 -4.211 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.465 8.570 -5.472 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.061 9.583 -5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.710 9.594 -6.717 1.00 0.00 H new ATOM 119 N CYS A 7 2.310 8.573 -10.078 1.00 -0.73 N ATOM 120 CA CYS A 7 2.888 9.474 -11.059 1.00 0.36 C ATOM 121 C CYS A 7 2.880 10.906 -10.598 1.00 0.57 C ATOM 122 O CYS A 7 1.994 11.273 -9.843 1.00 -0.57 O ATOM 123 CB CYS A 7 2.082 9.325 -12.369 1.00 0.05 C ATOM 124 SG CYS A 7 2.855 10.288 -13.675 1.00 -1.05 S ATOM 0 H CYS A 7 1.425 8.140 -10.342 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.934 9.208 -11.211 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.033 8.275 -12.659 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.057 9.661 -12.216 1.00 0.05 H new ATOM 129 N ASN A 8 3.847 11.734 -11.060 1.00 -0.73 N ATOM 130 CA ASN A 8 3.878 13.137 -10.662 1.00 0.36 C ATOM 131 C ASN A 8 3.178 14.013 -11.676 1.00 0.57 C ATOM 132 O ASN A 8 3.498 15.187 -11.770 1.00 -0.57 O ATOM 133 CB ASN A 8 5.347 13.594 -10.489 1.00 0.06 C ATOM 134 CG ASN A 8 5.957 13.957 -11.821 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.787 13.211 -12.771 1.00 -0.57 O ATOM 136 ND2 ASN A 8 6.670 15.097 -11.933 1.00 -0.80 N ATOM 0 H ASN A 8 4.594 11.451 -11.694 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.349 13.236 -9.714 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.389 14.453 -9.819 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.928 12.798 -10.023 1.00 0.06 H new ATOM 0 HD21 ASN A 8 7.083 15.354 -12.829 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 6.796 15.702 -11.121 1.00 -0.80 H new ATOM 143 N LYS A 9 2.220 13.451 -12.443 1.00 -0.73 N ATOM 144 CA LYS A 9 1.531 14.204 -13.478 1.00 0.36 C ATOM 145 C LYS A 9 0.052 13.903 -13.404 1.00 0.57 C ATOM 146 O LYS A 9 -0.723 14.827 -13.219 1.00 -0.57 O ATOM 147 CB LYS A 9 2.121 13.855 -14.871 1.00 0.00 C ATOM 148 CG LYS A 9 1.678 14.897 -15.926 1.00 0.00 C ATOM 149 CD LYS A 9 2.605 16.144 -15.908 1.00 0.00 C ATOM 150 CE LYS A 9 1.827 17.426 -16.296 1.00 0.50 C ATOM 151 NZ LYS A 9 1.136 18.012 -15.124 1.00 -0.85 N ATOM 0 H LYS A 9 1.917 12.481 -12.355 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.673 15.274 -13.323 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.209 13.827 -14.814 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.791 12.861 -15.173 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.693 14.444 -16.917 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.650 15.202 -15.730 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.038 16.265 -14.915 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.433 15.995 -16.600 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.516 18.158 -16.718 1.00 0.50 H new ATOM 0 HE3 LYS A 9 1.097 17.191 -17.071 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 0.624 18.869 -15.416 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 0.462 17.321 -14.737 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 1.836 18.258 -14.395 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.352 12.621 -13.536 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.754 12.253 -13.388 1.00 0.36 C ATOM 167 C CYS A 10 -2.037 11.583 -12.057 1.00 0.57 C ATOM 168 O CYS A 10 -3.179 11.215 -11.832 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.107 11.306 -14.552 1.00 0.05 C ATOM 170 SG CYS A 10 -1.109 9.795 -14.403 1.00 -1.05 S ATOM 0 H CYS A 10 0.273 11.841 -13.742 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.367 13.154 -13.411 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.169 11.060 -14.530 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.913 11.794 -15.507 1.00 0.05 H new ATOM 175 N CYS A 11 -1.041 11.409 -11.156 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.316 10.847 -9.837 1.00 0.36 C ATOM 177 C CYS A 11 -1.812 9.419 -9.887 1.00 0.57 C ATOM 178 O CYS A 11 -2.398 8.958 -8.921 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.295 11.806 -9.111 1.00 0.23 C ATOM 180 SG CYS A 11 -2.002 11.898 -7.318 1.00 -0.41 S ATOM 0 H CYS A 11 -0.064 11.648 -11.324 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.387 10.776 -9.272 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.203 12.804 -9.540 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.318 11.475 -9.290 1.00 0.23 H new ATOM 0 HG CYS A 11 -0.742 11.692 -7.073 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.586 8.699 -11.006 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.078 7.335 -11.135 1.00 0.36 C ATOM 188 C LEU A 12 -1.057 6.383 -10.573 1.00 0.57 C ATOM 189 O LEU A 12 0.128 6.665 -10.666 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.244 6.993 -12.635 1.00 0.00 C ATOM 191 CG LEU A 12 -2.974 5.648 -12.930 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.521 5.813 -12.938 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.430 4.929 -14.197 1.00 0.00 C ATOM 0 H LEU A 12 -1.072 9.044 -11.816 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.027 7.248 -10.606 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.795 7.801 -13.117 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.257 6.961 -13.096 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.742 4.981 -12.100 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.988 4.851 -13.148 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.853 6.174 -11.965 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.806 6.530 -13.707 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.977 3.999 -14.351 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.560 5.574 -15.066 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.371 4.709 -14.064 1.00 0.00 H new ATOM 205 N ASN A 13 -1.524 5.256 -9.999 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.601 4.252 -9.503 1.00 0.36 C ATOM 207 C ASN A 13 -0.032 3.427 -10.630 1.00 0.57 C ATOM 208 O ASN A 13 -0.769 3.125 -11.554 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.322 3.326 -8.484 1.00 0.06 C ATOM 210 CG ASN A 13 -0.475 3.049 -7.277 1.00 0.57 C ATOM 211 OD1 ASN A 13 -0.230 1.899 -6.967 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.033 4.095 -6.560 1.00 -0.80 N ATOM 0 H ASN A 13 -2.512 5.034 -9.876 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.223 4.766 -9.009 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.257 3.790 -8.171 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.580 2.385 -8.969 1.00 0.06 H new ATOM 0 HD21 ASN A 13 0.529 3.939 -5.723 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -0.259 5.046 -6.852 1.00 -0.80 H new ATOM 219 N ASN A 14 1.266 3.048 -10.562 1.00 -0.73 N ATOM 220 CA ASN A 14 1.845 2.201 -11.596 1.00 0.36 C ATOM 221 C ASN A 14 2.793 1.193 -11.003 1.00 0.57 C ATOM 222 O ASN A 14 3.437 1.497 -10.013 1.00 -0.57 O ATOM 223 CB ASN A 14 2.632 3.035 -12.629 1.00 0.06 C ATOM 224 CG ASN A 14 1.665 3.628 -13.613 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.504 4.835 -13.633 1.00 -0.57 O ATOM 226 ND2 ASN A 14 0.993 2.798 -14.436 1.00 -0.80 N ATOM 0 H ASN A 14 1.908 3.315 -9.815 1.00 -0.73 H new ATOM 0 HA ASN A 14 1.012 1.694 -12.083 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.192 3.825 -12.128 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.358 2.408 -13.146 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.322 3.176 -15.105 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.155 1.792 -14.389 1.00 -0.80 H new ATOM 233 N PHE A 15 2.864 -0.009 -11.618 1.00 -0.73 N ATOM 234 CA PHE A 15 3.655 -1.091 -11.043 1.00 0.36 C ATOM 235 C PHE A 15 5.085 -0.638 -10.839 1.00 0.57 C ATOM 236 O PHE A 15 5.580 0.148 -11.631 1.00 -0.57 O ATOM 237 CB PHE A 15 3.631 -2.379 -11.926 1.00 0.14 C ATOM 238 CG PHE A 15 3.198 -3.614 -11.126 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.839 -3.912 -10.986 1.00 -0.15 C ATOM 240 CD2 PHE A 15 4.141 -4.462 -10.537 1.00 -0.15 C ATOM 241 CE1 PHE A 15 1.434 -5.064 -10.307 1.00 -0.15 C ATOM 242 CE2 PHE A 15 3.740 -5.609 -9.852 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.384 -5.916 -9.742 1.00 -0.15 C ATOM 0 H PHE A 15 2.391 -0.240 -12.492 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.205 -1.343 -10.083 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.949 -2.232 -12.764 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.622 -2.549 -12.347 1.00 0.14 H new ATOM 0 HD1 PHE A 15 1.098 -3.248 -11.405 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 5.192 -4.226 -10.613 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 0.383 -5.296 -10.219 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 4.479 -6.259 -9.407 1.00 -0.15 H new ATOM 0 HZ PHE A 15 2.071 -6.809 -9.222 1.00 -0.15 H new ATOM 253 N ARG A 16 5.794 -1.130 -9.804 1.00 -0.73 N ATOM 254 CA ARG A 16 7.205 -0.765 -9.656 1.00 0.36 C ATOM 255 C ARG A 16 8.039 -1.234 -10.816 1.00 0.57 C ATOM 256 O ARG A 16 9.075 -0.650 -11.092 1.00 -0.57 O ATOM 257 CB ARG A 16 7.877 -1.297 -8.369 1.00 0.00 C ATOM 258 CG ARG A 16 8.023 -0.248 -7.235 1.00 0.00 C ATOM 259 CD ARG A 16 9.074 -0.723 -6.187 1.00 0.33 C ATOM 260 NE ARG A 16 8.646 -0.568 -4.797 1.00 -0.84 N ATOM 261 CZ ARG A 16 9.284 -1.099 -3.777 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.385 -1.798 -3.892 1.00 -0.97 N ATOM 263 NH2 ARG A 16 8.798 -0.917 -2.574 1.00 -0.97 N ATOM 0 H ARG A 16 5.426 -1.756 -9.087 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.174 0.323 -9.608 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.297 -2.140 -7.994 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.866 -1.679 -8.622 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.327 0.711 -7.655 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.060 -0.092 -6.749 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.304 -1.773 -6.370 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.998 -0.164 -6.336 1.00 0.33 H new ATOM 0 HE ARG A 16 7.808 -0.018 -4.609 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.795 -1.956 -4.813 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 10.833 -2.184 -3.061 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 7.944 -0.374 -2.446 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 9.274 -1.318 -1.766 1.00 -0.97 H new ATOM 277 N LYS A 17 7.597 -2.299 -11.499 1.00 -0.73 N ATOM 278 CA LYS A 17 8.329 -2.772 -12.656 1.00 0.36 C ATOM 279 C LYS A 17 8.175 -1.785 -13.794 1.00 0.57 C ATOM 280 O LYS A 17 8.979 -1.814 -14.712 1.00 -0.57 O ATOM 281 CB LYS A 17 7.745 -4.138 -13.119 1.00 0.00 C ATOM 282 CG LYS A 17 8.861 -5.057 -13.677 1.00 0.00 C ATOM 283 CD LYS A 17 9.406 -6.036 -12.590 1.00 0.00 C ATOM 284 CE LYS A 17 10.948 -6.225 -12.626 1.00 0.50 C ATOM 285 NZ LYS A 17 11.592 -5.600 -11.449 1.00 -0.85 N ATOM 0 H LYS A 17 6.757 -2.830 -11.270 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.380 -2.880 -12.388 1.00 0.36 H new ATOM 0 HB2 LYS A 17 7.250 -4.629 -12.281 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.987 -3.973 -13.885 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.473 -5.629 -14.519 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.679 -4.445 -14.057 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.118 -5.666 -11.606 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.928 -7.007 -12.718 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.186 -7.288 -12.652 1.00 0.50 H new ATOM 0 HE3 LYS A 17 11.350 -5.786 -13.539 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 12.621 -5.742 -11.500 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 11.383 -4.581 -11.439 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 11.225 -6.037 -10.580 1.00 -0.85 H new ATOM 299 N ARG A 18 7.132 -0.924 -13.773 1.00 -0.73 N ATOM 300 CA ARG A 18 6.887 -0.064 -14.919 1.00 0.36 C ATOM 301 C ARG A 18 8.036 0.911 -15.053 1.00 0.57 C ATOM 302 O ARG A 18 8.569 1.338 -14.041 1.00 -0.57 O ATOM 303 CB ARG A 18 5.568 0.764 -14.814 1.00 0.00 C ATOM 304 CG ARG A 18 4.665 0.698 -16.071 1.00 0.00 C ATOM 305 CD ARG A 18 3.692 -0.501 -15.937 1.00 0.33 C ATOM 306 NE ARG A 18 3.158 -0.932 -17.223 1.00 -0.84 N ATOM 307 CZ ARG A 18 2.447 -2.024 -17.374 1.00 1.20 C ATOM 308 NH1 ARG A 18 2.085 -2.786 -16.372 1.00 -0.97 N ATOM 309 NH2 ARG A 18 2.085 -2.373 -18.581 1.00 -0.97 N ATOM 0 H ARG A 18 6.477 -0.818 -12.999 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.793 -0.721 -15.783 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.999 0.409 -13.955 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.823 1.806 -14.620 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.104 1.626 -16.180 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.276 0.588 -16.967 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.211 -1.335 -15.465 1.00 0.33 H new ATOM 0 HD3 ARG A 18 2.868 -0.225 -15.279 1.00 0.33 H new ATOM 0 HE ARG A 18 3.346 -0.357 -18.044 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 2.356 -2.540 -15.420 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 1.532 -3.625 -16.544 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 2.356 -1.800 -19.380 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 1.532 -3.218 -18.723 1.00 -0.97 H new ATOM 323 N LEU A 19 8.395 1.276 -16.301 1.00 -0.73 N ATOM 324 CA LEU A 19 9.422 2.294 -16.529 1.00 0.36 C ATOM 325 C LEU A 19 8.793 3.648 -16.724 1.00 0.57 C ATOM 326 O LEU A 19 9.468 4.627 -16.458 1.00 -0.57 O ATOM 327 CB LEU A 19 10.247 1.958 -17.804 1.00 0.00 C ATOM 328 CG LEU A 19 11.614 1.298 -17.473 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.088 0.408 -18.654 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.676 2.384 -17.154 1.00 0.00 C ATOM 0 H LEU A 19 7.991 0.883 -17.151 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.072 2.307 -15.654 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.669 1.288 -18.441 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.417 2.872 -18.374 1.00 0.00 H new ATOM 0 HG LEU A 19 11.488 0.667 -16.593 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.047 -0.046 -18.405 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.352 -0.375 -18.838 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.198 1.020 -19.549 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.628 1.906 -16.924 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.798 3.038 -18.017 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.349 2.972 -16.296 1.00 0.00 H new ATOM 342 N LYS A 20 7.530 3.752 -17.186 1.00 -0.73 N ATOM 343 CA LYS A 20 6.947 5.064 -17.384 1.00 0.36 C ATOM 344 C LYS A 20 5.471 4.958 -17.154 1.00 0.57 C ATOM 345 O LYS A 20 4.931 3.865 -17.218 1.00 -0.57 O ATOM 346 CB LYS A 20 7.159 5.596 -18.824 1.00 0.00 C ATOM 347 CG LYS A 20 8.473 6.398 -18.958 1.00 0.00 C ATOM 348 CD LYS A 20 8.515 7.287 -20.231 1.00 0.00 C ATOM 349 CE LYS A 20 9.932 7.285 -20.856 1.00 0.50 C ATOM 350 NZ LYS A 20 10.085 6.126 -21.765 1.00 -0.85 N ATOM 0 H LYS A 20 6.925 2.964 -17.418 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.432 5.751 -16.690 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.173 4.758 -19.521 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.317 6.230 -19.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.599 7.028 -18.077 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.314 5.705 -18.977 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.791 6.922 -20.959 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.226 8.307 -19.978 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.097 8.212 -21.405 1.00 0.50 H new ATOM 0 HE3 LYS A 20 10.685 7.242 -20.069 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 11.039 6.133 -22.179 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 9.947 5.245 -21.230 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 9.377 6.185 -22.525 1.00 -0.85 H new ATOM 364 N CYS A 21 4.826 6.103 -16.875 1.00 -0.73 N ATOM 365 CA CYS A 21 3.419 6.050 -16.557 1.00 0.36 C ATOM 366 C CYS A 21 2.651 5.518 -17.740 1.00 0.57 C ATOM 367 O CYS A 21 2.875 5.970 -18.851 1.00 -0.57 O ATOM 368 CB CYS A 21 2.930 7.449 -16.130 1.00 0.05 C ATOM 369 SG CYS A 21 1.277 7.218 -15.440 1.00 -1.05 S ATOM 0 H CYS A 21 5.248 7.032 -16.866 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.249 5.372 -15.721 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.602 7.887 -15.392 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.905 8.129 -16.982 1.00 0.05 H new ATOM 374 N PHE A 22 1.732 4.558 -17.513 1.00 -0.73 N ATOM 375 CA PHE A 22 0.954 3.981 -18.603 1.00 0.36 C ATOM 376 C PHE A 22 -0.311 4.769 -18.875 1.00 0.57 C ATOM 377 O PHE A 22 -1.130 4.309 -19.653 1.00 -0.57 O ATOM 378 CB PHE A 22 0.609 2.518 -18.217 1.00 0.14 C ATOM 379 CG PHE A 22 0.604 1.618 -19.455 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.825 1.205 -19.997 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.593 1.202 -20.043 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.852 0.346 -21.095 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.566 0.350 -21.149 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.654 -0.085 -21.671 1.00 -0.15 C ATOM 0 H PHE A 22 1.519 4.176 -16.591 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.542 4.011 -19.520 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.335 2.146 -17.494 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.367 2.485 -17.733 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.751 1.553 -19.563 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.538 1.539 -19.643 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.797 0.014 -21.499 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.491 0.026 -21.602 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.672 -0.754 -22.519 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.484 5.947 -18.235 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.656 6.790 -18.435 1.00 0.36 C ATOM 396 C ARG A 23 -1.244 8.068 -19.118 1.00 0.57 C ATOM 397 O ARG A 23 -1.787 8.360 -20.171 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.325 7.074 -17.066 1.00 0.00 C ATOM 399 CG ARG A 23 -3.432 8.156 -17.175 1.00 0.00 C ATOM 400 CD ARG A 23 -4.696 7.876 -16.312 1.00 0.33 C ATOM 401 NE ARG A 23 -4.650 8.512 -14.999 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.688 8.657 -14.206 1.00 1.20 C ATOM 403 NH1 ARG A 23 -6.869 8.167 -14.490 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -5.548 9.315 -13.082 1.00 -0.97 N ATOM 0 H ARG A 23 0.189 6.328 -17.570 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.381 6.282 -19.071 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.756 6.152 -16.675 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.568 7.400 -16.353 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.012 9.118 -16.880 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.733 8.246 -18.219 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.578 8.227 -16.847 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.808 6.800 -16.183 1.00 0.33 H new ATOM 0 HE ARG A 23 -3.751 8.868 -14.675 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -7.011 7.648 -15.357 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.647 8.304 -13.844 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -4.641 9.708 -12.831 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.346 9.434 -12.458 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.299 8.840 -18.545 1.00 -0.73 N ATOM 419 CA CYS A 24 0.156 10.050 -19.215 1.00 0.36 C ATOM 420 C CYS A 24 1.455 9.822 -19.960 1.00 0.57 C ATOM 421 O CYS A 24 1.829 10.705 -20.713 1.00 -0.57 O ATOM 422 CB CYS A 24 0.286 11.165 -18.152 1.00 0.05 C ATOM 423 SG CYS A 24 1.721 10.823 -17.119 1.00 -1.05 S ATOM 0 H CYS A 24 0.146 8.647 -17.648 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.569 10.350 -19.971 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.393 12.136 -18.636 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.616 11.210 -17.541 1.00 0.05 H new ATOM 428 N GLY A 25 2.182 8.688 -19.786 1.00 -0.73 N ATOM 429 CA GLY A 25 3.460 8.517 -20.476 1.00 0.36 C ATOM 430 C GLY A 25 4.631 9.032 -19.668 1.00 0.57 C ATOM 431 O GLY A 25 5.710 8.473 -19.767 1.00 -0.57 O ATOM 0 H GLY A 25 1.905 7.908 -19.190 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.612 7.460 -20.696 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.425 9.039 -21.432 1.00 0.36 H new ATOM 435 N ALA A 26 4.465 10.118 -18.890 1.00 -0.73 N ATOM 436 CA ALA A 26 5.584 10.688 -18.150 1.00 0.36 C ATOM 437 C ALA A 26 6.251 9.684 -17.237 1.00 0.57 C ATOM 438 O ALA A 26 5.621 8.707 -16.861 1.00 -0.57 O ATOM 439 CB ALA A 26 5.155 11.914 -17.298 1.00 0.00 C ATOM 0 H ALA A 26 3.578 10.605 -18.765 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.297 11.002 -18.912 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.020 12.306 -16.764 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.750 12.687 -17.951 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.393 11.610 -16.581 1.00 0.00 H new ATOM 445 N ASP A 27 7.531 9.918 -16.872 1.00 -0.73 N ATOM 446 CA ASP A 27 8.241 8.987 -16.000 1.00 0.36 C ATOM 447 C ASP A 27 8.077 9.387 -14.556 1.00 0.57 C ATOM 448 O ASP A 27 7.517 10.434 -14.274 1.00 -0.57 O ATOM 449 CB ASP A 27 9.743 8.922 -16.386 1.00 -0.11 C ATOM 450 CG ASP A 27 10.351 7.565 -16.140 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.170 7.038 -15.007 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.010 7.029 -17.073 1.00 -0.90 O ATOM 0 H ASP A 27 8.075 10.729 -17.166 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.811 7.994 -16.129 1.00 0.36 H new ATOM 0 HB2 ASP A 27 9.854 9.179 -17.439 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.293 9.670 -15.815 1.00 -0.11 H new ATOM 457 N LYS A 28 8.580 8.550 -13.631 1.00 -0.73 N ATOM 458 CA LYS A 28 8.394 8.796 -12.208 1.00 0.36 C ATOM 459 C LYS A 28 9.025 10.122 -11.854 1.00 0.57 C ATOM 460 O LYS A 28 8.363 10.956 -11.257 1.00 -0.57 O ATOM 461 CB LYS A 28 9.104 7.692 -11.379 1.00 0.00 C ATOM 462 CG LYS A 28 8.520 6.274 -11.636 1.00 0.00 C ATOM 463 CD LYS A 28 9.552 5.138 -11.353 1.00 0.00 C ATOM 464 CE LYS A 28 9.321 4.423 -9.995 1.00 0.50 C ATOM 465 NZ LYS A 28 10.562 4.186 -9.229 1.00 -0.85 N ATOM 0 H LYS A 28 9.112 7.708 -13.850 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.327 8.798 -11.986 1.00 0.36 H new ATOM 0 HB2 LYS A 28 10.167 7.691 -11.620 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.017 7.929 -10.319 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.642 6.127 -11.006 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.185 6.205 -12.671 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.502 4.403 -12.156 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.558 5.558 -11.368 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.640 5.022 -9.390 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.829 3.468 -10.177 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 10.332 3.706 -8.335 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.206 3.589 -9.787 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 11.023 5.096 -9.025 1.00 -0.85 H new ATOM 479 N PHE A 29 10.310 10.316 -12.228 1.00 -0.73 N ATOM 480 CA PHE A 29 11.008 11.559 -11.915 1.00 0.36 C ATOM 481 C PHE A 29 11.077 12.393 -13.175 1.00 0.57 C ATOM 482 O PHE A 29 11.984 13.198 -13.307 1.00 -0.57 O ATOM 483 CB PHE A 29 12.416 11.226 -11.336 1.00 0.14 C ATOM 484 CG PHE A 29 12.629 11.841 -9.947 1.00 -0.14 C ATOM 485 CD1 PHE A 29 11.939 11.318 -8.851 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.511 12.911 -9.756 1.00 -0.15 C ATOM 487 CE1 PHE A 29 12.144 11.839 -7.571 1.00 -0.15 C ATOM 488 CE2 PHE A 29 13.720 13.430 -8.476 1.00 -0.15 C ATOM 489 CZ PHE A 29 13.038 12.896 -7.383 1.00 -0.15 C ATOM 0 H PHE A 29 10.868 9.632 -12.739 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.479 12.136 -11.156 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.536 10.144 -11.275 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.184 11.594 -12.017 1.00 0.14 H new ATOM 0 HD1 PHE A 29 11.242 10.505 -8.994 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 14.032 13.337 -10.601 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 11.612 11.425 -6.727 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 14.412 14.247 -8.332 1.00 -0.15 H new ATOM 0 HZ PHE A 29 13.200 13.298 -6.394 1.00 -0.15 H new ATOM 499 N ASP A 30 10.125 12.218 -14.122 1.00 -0.73 N ATOM 500 CA ASP A 30 10.188 12.959 -15.375 1.00 0.36 C ATOM 501 C ASP A 30 11.561 12.775 -15.985 1.00 0.57 C ATOM 502 O ASP A 30 12.007 11.639 -16.024 1.00 -0.57 O ATOM 503 CB ASP A 30 9.701 14.398 -15.083 1.00 -0.11 C ATOM 504 CG ASP A 30 9.440 15.153 -16.357 1.00 0.91 C ATOM 505 OD1 ASP A 30 10.438 15.474 -17.058 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.252 15.440 -16.662 1.00 -0.90 O ATOM 0 H ASP A 30 9.330 11.585 -14.035 1.00 -0.73 H new ATOM 0 HA ASP A 30 9.522 12.595 -16.158 1.00 0.36 H new ATOM 0 HB2 ASP A 30 8.790 14.362 -14.485 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 10.450 14.925 -14.492 1.00 -0.11 H new HETATM 511 N NH2 A 31 12.288 13.799 -16.478 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.134 9.590 -15.174 1.00 2.00 ZN