USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=2 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= -0.0933 USER MOD Single : A 13 ASN : amide:sc= -1.17 K(o=-1.2,f=-4.2!) USER MOD Single : A 14 ASN : amide:sc= -1.09 X(o=-1.1,f=-0.89) 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+ -129:sc= 0.0684 (180deg=-0.105) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.293 -4.763 -2.041 1.00 0.57 C HETATM 2 O ACE A 0 -0.617 -5.758 -1.832 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -2.614 -4.616 -1.341 1.00 0.06 C HETATM 0 H1 ACE A 0 -2.604 -3.713 -0.731 1.00 0.06 H new HETATM 0 H2 ACE A 0 -3.412 -4.545 -2.080 1.00 0.06 H new HETATM 0 H3 ACE A 0 -2.786 -5.483 -0.703 1.00 0.06 H new ATOM 7 N LYS A 1 -0.931 -3.771 -2.881 1.00 -0.73 N ATOM 8 CA LYS A 1 0.296 -3.873 -3.658 1.00 0.36 C ATOM 9 C LYS A 1 1.325 -2.980 -3.012 1.00 0.57 C ATOM 10 O LYS A 1 1.270 -1.776 -3.194 1.00 -0.57 O ATOM 11 CB LYS A 1 -0.023 -3.487 -5.127 1.00 0.00 C ATOM 12 CG LYS A 1 0.808 -4.338 -6.120 1.00 0.00 C ATOM 13 CD LYS A 1 0.343 -4.150 -7.584 1.00 0.00 C ATOM 14 CE LYS A 1 -1.067 -4.755 -7.839 1.00 0.50 C ATOM 15 NZ LYS A 1 -1.032 -5.851 -8.828 1.00 -0.85 N ATOM 0 H LYS A 1 -1.464 -2.914 -3.029 1.00 -0.73 H new ATOM 0 HA LYS A 1 0.702 -4.884 -3.675 1.00 0.36 H new ATOM 0 HB2 LYS A 1 -1.086 -3.630 -5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.190 -2.429 -5.283 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.860 -4.065 -6.037 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.729 -5.391 -5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.328 -3.087 -7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.063 -4.619 -8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.476 -5.128 -6.900 1.00 0.50 H new ATOM 0 HE3 LYS A 1 -1.739 -3.972 -8.190 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 -1.993 -6.224 -8.967 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 -0.666 -5.491 -9.733 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 -0.412 -6.611 -8.482 1.00 -0.85 H new ATOM 29 N PHE A 2 2.283 -3.540 -2.246 1.00 -0.73 N ATOM 30 CA PHE A 2 3.271 -2.703 -1.577 1.00 0.36 C ATOM 31 C PHE A 2 4.476 -2.585 -2.476 1.00 0.57 C ATOM 32 O PHE A 2 5.584 -2.814 -2.019 1.00 -0.57 O ATOM 33 CB PHE A 2 3.657 -3.329 -0.211 1.00 0.14 C ATOM 34 CG PHE A 2 2.443 -3.395 0.725 1.00 -0.14 C ATOM 35 CD1 PHE A 2 1.544 -4.465 0.666 1.00 -0.15 C ATOM 36 CD2 PHE A 2 2.230 -2.381 1.664 1.00 -0.15 C ATOM 37 CE1 PHE A 2 0.431 -4.505 1.507 1.00 -0.15 C ATOM 38 CE2 PHE A 2 1.143 -2.443 2.541 1.00 -0.15 C ATOM 39 CZ PHE A 2 0.238 -3.502 2.458 1.00 -0.15 C ATOM 0 H PHE A 2 2.385 -4.542 -2.084 1.00 -0.73 H new ATOM 0 HA PHE A 2 2.863 -1.711 -1.384 1.00 0.36 H new ATOM 0 HB2 PHE A 2 4.056 -4.331 -0.366 1.00 0.14 H new ATOM 0 HB3 PHE A 2 4.447 -2.739 0.253 1.00 0.14 H new ATOM 0 HD1 PHE A 2 1.713 -5.268 -0.037 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 2.910 -1.544 1.712 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 -0.281 -5.312 1.422 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 1.004 -1.671 3.283 1.00 -0.15 H new ATOM 0 HZ PHE A 2 -0.609 -3.545 3.127 1.00 -0.15 H new ATOM 49 N GLU A 3 4.287 -2.235 -3.767 1.00 -0.73 N ATOM 50 CA GLU A 3 5.424 -2.190 -4.674 1.00 0.36 C ATOM 51 C GLU A 3 5.026 -1.406 -5.907 1.00 0.57 C ATOM 52 O GLU A 3 4.978 -1.940 -7.005 1.00 -0.57 O ATOM 53 CB GLU A 3 5.908 -3.640 -4.962 1.00 0.00 C ATOM 54 CG GLU A 3 7.156 -3.653 -5.873 1.00 -0.11 C ATOM 55 CD GLU A 3 8.223 -4.621 -5.452 1.00 0.91 C ATOM 56 OE1 GLU A 3 8.121 -5.823 -5.814 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.182 -4.169 -4.768 1.00 -0.90 O ATOM 0 H GLU A 3 3.388 -1.990 -4.181 1.00 -0.73 H new ATOM 0 HA GLU A 3 6.277 -1.672 -4.236 1.00 0.36 H new ATOM 0 HB2 GLU A 3 6.138 -4.141 -4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.105 -4.205 -5.436 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.846 -3.893 -6.890 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.582 -2.650 -5.898 1.00 -0.11 H new ATOM 64 N ASP A 4 4.721 -0.105 -5.718 1.00 -0.73 N ATOM 65 CA ASP A 4 4.245 0.721 -6.822 1.00 0.36 C ATOM 66 C ASP A 4 4.601 2.165 -6.572 1.00 0.57 C ATOM 67 O ASP A 4 5.188 2.444 -5.538 1.00 -0.57 O ATOM 68 CB ASP A 4 2.724 0.489 -6.989 1.00 -0.11 C ATOM 69 CG ASP A 4 1.959 0.690 -5.714 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.403 1.502 -4.860 1.00 -0.90 O ATOM 71 OD2 ASP A 4 0.907 0.011 -5.564 1.00 -0.90 O ATOM 0 H ASP A 4 4.797 0.380 -4.824 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.728 0.444 -7.759 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.339 1.169 -7.749 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.554 -0.524 -7.353 1.00 -0.11 H new ATOM 76 N TRP A 5 4.282 3.079 -7.513 1.00 -0.73 N ATOM 77 CA TRP A 5 4.574 4.493 -7.314 1.00 0.36 C ATOM 78 C TRP A 5 3.460 5.317 -7.901 1.00 0.57 C ATOM 79 O TRP A 5 2.669 4.754 -8.642 1.00 -0.57 O ATOM 80 CB TRP A 5 5.917 4.842 -7.993 1.00 0.18 C ATOM 81 CG TRP A 5 5.944 4.338 -9.410 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.470 3.179 -9.826 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.404 5.021 -10.632 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.332 3.058 -11.121 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.741 4.151 -11.653 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.735 6.221 -10.863 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.489 4.460 -12.983 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.439 6.512 -12.194 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.849 5.676 -13.234 1.00 -0.15 C ATOM 0 H TRP A 5 3.830 2.857 -8.400 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.653 4.710 -6.249 1.00 0.36 H new ATOM 0 HB2 TRP A 5 6.065 5.922 -7.983 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.740 4.402 -7.430 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.941 2.449 -9.184 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.631 2.245 -11.659 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.462 6.887 -10.058 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.774 3.793 -13.784 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 3.879 7.406 -12.426 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.667 5.976 -14.255 1.00 -0.15 H new ATOM 100 N LEU A 6 3.398 6.628 -7.566 1.00 -0.73 N ATOM 101 CA LEU A 6 2.311 7.477 -8.032 1.00 0.36 C ATOM 102 C LEU A 6 2.865 8.499 -8.989 1.00 0.57 C ATOM 103 O LEU A 6 3.834 9.154 -8.641 1.00 -0.57 O ATOM 104 CB LEU A 6 1.599 8.233 -6.888 1.00 0.00 C ATOM 105 CG LEU A 6 1.124 7.291 -5.744 1.00 0.00 C ATOM 106 CD1 LEU A 6 2.126 7.286 -4.558 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.286 7.719 -5.264 1.00 0.00 C ATOM 0 H LEU A 6 4.086 7.102 -6.981 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.580 6.823 -8.507 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.276 8.982 -6.478 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.739 8.768 -7.292 1.00 0.00 H new ATOM 0 HG LEU A 6 1.077 6.275 -6.136 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.763 6.618 -3.777 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.100 6.942 -4.906 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.220 8.295 -4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.614 7.057 -4.463 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.249 8.744 -4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.988 7.658 -6.096 1.00 0.00 H new ATOM 119 N CYS A 7 2.295 8.635 -10.203 1.00 -0.73 N ATOM 120 CA CYS A 7 2.876 9.571 -11.154 1.00 0.36 C ATOM 121 C CYS A 7 2.893 10.975 -10.613 1.00 0.57 C ATOM 122 O CYS A 7 2.047 11.306 -9.798 1.00 -0.57 O ATOM 123 CB CYS A 7 2.073 9.512 -12.477 1.00 0.05 C ATOM 124 SG CYS A 7 2.915 10.401 -13.810 1.00 -1.05 S ATOM 0 H CYS A 7 1.471 8.129 -10.528 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.912 9.283 -11.335 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.927 8.472 -12.768 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.083 9.941 -12.322 1.00 0.05 H new ATOM 129 N ASN A 8 3.849 11.815 -11.076 1.00 -0.73 N ATOM 130 CA ASN A 8 3.929 13.192 -10.600 1.00 0.36 C ATOM 131 C ASN A 8 3.206 14.133 -11.541 1.00 0.57 C ATOM 132 O ASN A 8 3.475 15.324 -11.509 1.00 -0.57 O ATOM 133 CB ASN A 8 5.421 13.599 -10.413 1.00 0.06 C ATOM 134 CG ASN A 8 5.690 14.006 -8.988 1.00 0.57 C ATOM 135 OD1 ASN A 8 6.465 13.351 -8.312 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.059 15.089 -8.495 1.00 -0.80 N ATOM 0 H ASN A 8 4.556 11.559 -11.765 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.432 13.263 -9.633 1.00 0.36 H new ATOM 0 HB2 ASN A 8 6.067 12.765 -10.686 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.665 14.423 -11.083 1.00 0.06 H new ATOM 0 HD21 ASN A 8 5.224 15.381 -7.532 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 4.416 15.617 -9.085 1.00 -0.80 H new ATOM 143 N LYS A 9 2.285 13.612 -12.382 1.00 -0.73 N ATOM 144 CA LYS A 9 1.572 14.434 -13.354 1.00 0.36 C ATOM 145 C LYS A 9 0.098 14.124 -13.256 1.00 0.57 C ATOM 146 O LYS A 9 -0.682 15.011 -12.947 1.00 -0.57 O ATOM 147 CB LYS A 9 2.070 14.125 -14.797 1.00 0.00 C ATOM 148 CG LYS A 9 2.732 15.347 -15.480 1.00 0.00 C ATOM 149 CD LYS A 9 4.220 15.489 -15.074 1.00 0.00 C ATOM 150 CE LYS A 9 4.824 16.812 -15.628 1.00 0.50 C ATOM 151 NZ LYS A 9 5.158 17.817 -14.587 1.00 -0.85 N ATOM 0 H LYS A 9 2.026 12.625 -12.398 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.755 15.487 -13.141 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.785 13.303 -14.761 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.228 13.788 -15.402 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.658 15.244 -16.563 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.192 16.254 -15.208 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.308 15.472 -13.988 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.787 14.639 -15.453 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.727 16.577 -16.192 1.00 0.50 H new ATOM 0 HE3 LYS A 9 4.117 17.255 -16.329 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 5.554 18.666 -15.039 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 4.297 18.073 -14.063 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 5.857 17.417 -13.930 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.297 12.862 -13.517 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.697 12.485 -13.382 1.00 0.36 C ATOM 167 C CYS A 10 -1.992 11.785 -12.073 1.00 0.57 C ATOM 168 O CYS A 10 -3.135 11.415 -11.864 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.055 11.554 -14.553 1.00 0.05 C ATOM 170 SG CYS A 10 -1.050 10.072 -14.475 1.00 -1.05 S ATOM 0 H CYS A 10 0.325 12.110 -13.815 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.297 13.395 -13.394 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.112 11.291 -14.511 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.891 12.067 -15.501 1.00 0.05 H new ATOM 175 N CYS A 11 -1.004 11.585 -11.171 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.286 10.926 -9.896 1.00 0.36 C ATOM 177 C CYS A 11 -1.755 9.496 -10.045 1.00 0.57 C ATOM 178 O CYS A 11 -2.299 8.945 -9.102 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.286 11.764 -9.063 1.00 0.23 C ATOM 180 SG CYS A 11 -1.884 13.538 -9.218 1.00 -0.41 S ATOM 0 H CYS A 11 -0.033 11.865 -11.305 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.339 10.869 -9.360 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.304 11.581 -9.407 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -2.244 11.462 -8.016 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.728 14.237 -8.519 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.552 8.872 -11.222 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.032 7.519 -11.449 1.00 0.36 C ATOM 188 C LEU A 12 -1.033 6.558 -10.844 1.00 0.57 C ATOM 189 O LEU A 12 0.156 6.691 -11.096 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.132 7.243 -12.971 1.00 0.00 C ATOM 191 CG LEU A 12 -2.789 5.864 -13.290 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.326 5.973 -13.507 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.062 5.127 -14.455 1.00 0.00 C ATOM 0 H LEU A 12 -1.063 9.288 -12.015 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.016 7.394 -10.997 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.713 8.036 -13.443 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.134 7.276 -13.409 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.659 5.241 -12.405 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.733 4.986 -13.726 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.794 6.367 -12.605 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.529 6.643 -14.343 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.552 4.172 -14.643 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.103 5.740 -15.355 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.021 4.953 -14.182 1.00 0.00 H new ATOM 205 N ASN A 13 -1.511 5.584 -10.044 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.613 4.593 -9.467 1.00 0.36 C ATOM 207 C ASN A 13 -0.059 3.663 -10.516 1.00 0.57 C ATOM 208 O ASN A 13 -0.751 3.413 -11.490 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.311 3.792 -8.339 1.00 0.06 C ATOM 210 CG ASN A 13 -0.730 2.413 -8.204 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.158 2.235 -7.390 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.206 1.419 -8.982 1.00 -0.80 N ATOM 0 H ASN A 13 -2.493 5.472 -9.793 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.225 5.136 -9.031 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.208 4.326 -7.394 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.378 3.720 -8.549 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.821 0.478 -8.900 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.951 1.608 -9.652 1.00 -0.80 H new ATOM 219 N ASN A 14 1.174 3.136 -10.326 1.00 -0.73 N ATOM 220 CA ASN A 14 1.732 2.215 -11.304 1.00 0.36 C ATOM 221 C ASN A 14 2.728 1.258 -10.694 1.00 0.57 C ATOM 222 O ASN A 14 3.525 1.684 -9.872 1.00 -0.57 O ATOM 223 CB ASN A 14 2.479 2.993 -12.404 1.00 0.06 C ATOM 224 CG ASN A 14 1.516 3.613 -13.375 1.00 0.57 C ATOM 225 OD1 ASN A 14 0.858 2.880 -14.098 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.417 4.954 -13.419 1.00 -0.80 N ATOM 0 H ASN A 14 1.774 3.334 -9.525 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.888 1.655 -11.706 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.094 3.770 -11.950 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.154 2.321 -12.935 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.773 5.397 -14.075 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.986 5.528 -12.797 1.00 -0.80 H new ATOM 233 N PHE A 15 2.688 -0.034 -11.093 1.00 -0.73 N ATOM 234 CA PHE A 15 3.547 -1.029 -10.467 1.00 0.36 C ATOM 235 C PHE A 15 4.998 -0.628 -10.543 1.00 0.57 C ATOM 236 O PHE A 15 5.399 0.013 -11.502 1.00 -0.57 O ATOM 237 CB PHE A 15 3.311 -2.437 -11.091 1.00 0.14 C ATOM 238 CG PHE A 15 3.747 -3.642 -10.240 1.00 -0.14 C ATOM 239 CD1 PHE A 15 3.466 -3.727 -8.872 1.00 -0.15 C ATOM 240 CD2 PHE A 15 4.412 -4.712 -10.845 1.00 -0.15 C ATOM 241 CE1 PHE A 15 3.897 -4.827 -8.129 1.00 -0.15 C ATOM 242 CE2 PHE A 15 4.917 -5.771 -10.087 1.00 -0.15 C ATOM 243 CZ PHE A 15 4.651 -5.837 -8.721 1.00 -0.15 C ATOM 0 H PHE A 15 2.080 -0.393 -11.829 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.282 -1.084 -9.411 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.248 -2.540 -11.311 1.00 0.14 H new ATOM 0 HB3 PHE A 15 3.839 -2.482 -12.043 1.00 0.14 H new ATOM 0 HD1 PHE A 15 2.912 -2.936 -8.388 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 4.538 -4.720 -11.918 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 3.643 -4.896 -7.082 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 5.513 -6.538 -10.559 1.00 -0.15 H new ATOM 0 HZ PHE A 15 5.024 -6.660 -8.130 1.00 -0.15 H new ATOM 253 N ARG A 16 5.821 -0.998 -9.544 1.00 -0.73 N ATOM 254 CA ARG A 16 7.233 -0.616 -9.600 1.00 0.36 C ATOM 255 C ARG A 16 7.922 -1.201 -10.797 1.00 0.57 C ATOM 256 O ARG A 16 8.873 -0.619 -11.293 1.00 -0.57 O ATOM 257 CB ARG A 16 8.056 -1.040 -8.362 1.00 0.00 C ATOM 258 CG ARG A 16 8.349 0.132 -7.396 1.00 0.00 C ATOM 259 CD ARG A 16 9.337 -0.312 -6.275 1.00 0.33 C ATOM 260 NE ARG A 16 8.915 0.063 -4.925 1.00 -0.84 N ATOM 261 CZ ARG A 16 9.699 -0.019 -3.874 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.920 -0.490 -3.922 1.00 -0.97 N ATOM 263 NH2 ARG A 16 9.242 0.394 -2.719 1.00 -0.97 N ATOM 0 H ARG A 16 5.544 -1.538 -8.724 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.201 0.472 -9.648 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.516 -1.820 -7.824 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.999 -1.475 -8.692 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.773 0.969 -7.950 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.419 0.483 -6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.457 -1.394 -6.319 1.00 0.33 H new ATOM 0 HD3 ARG A 16 10.315 0.126 -6.473 1.00 0.33 H new ATOM 0 HE ARG A 16 7.963 0.406 -4.793 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 11.306 -0.816 -4.808 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.485 -0.530 -3.074 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 8.296 0.769 -2.649 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 9.832 0.341 -1.889 1.00 -0.97 H new ATOM 277 N LYS A 17 7.442 -2.363 -11.262 1.00 -0.73 N ATOM 278 CA LYS A 17 8.048 -2.967 -12.440 1.00 0.36 C ATOM 279 C LYS A 17 7.961 -2.028 -13.625 1.00 0.57 C ATOM 280 O LYS A 17 8.757 -2.144 -14.543 1.00 -0.57 O ATOM 281 CB LYS A 17 7.225 -4.232 -12.783 1.00 0.00 C ATOM 282 CG LYS A 17 7.993 -5.310 -13.584 1.00 0.00 C ATOM 283 CD LYS A 17 8.620 -6.392 -12.661 1.00 0.00 C ATOM 284 CE LYS A 17 8.861 -7.700 -13.456 1.00 0.50 C ATOM 285 NZ LYS A 17 7.631 -8.522 -13.594 1.00 -0.85 N ATOM 0 H LYS A 17 6.665 -2.882 -10.854 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.095 -3.193 -12.237 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.865 -4.677 -11.855 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.346 -3.933 -13.354 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.314 -5.787 -14.291 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.780 -4.834 -14.169 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.562 -6.029 -12.251 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.959 -6.588 -11.817 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.241 -7.453 -14.447 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.631 -8.287 -12.956 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 7.848 -9.384 -14.133 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 7.280 -8.783 -12.650 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 6.902 -7.975 -14.095 1.00 -0.85 H new ATOM 299 N ARG A 18 6.979 -1.101 -13.635 1.00 -0.73 N ATOM 300 CA ARG A 18 6.811 -0.224 -14.787 1.00 0.36 C ATOM 301 C ARG A 18 8.019 0.683 -14.909 1.00 0.57 C ATOM 302 O ARG A 18 8.729 0.858 -13.932 1.00 -0.57 O ATOM 303 CB ARG A 18 5.558 0.687 -14.620 1.00 0.00 C ATOM 304 CG ARG A 18 4.671 0.878 -15.877 1.00 0.00 C ATOM 305 CD ARG A 18 3.583 -0.221 -16.038 1.00 0.33 C ATOM 306 NE ARG A 18 2.503 -0.104 -15.050 1.00 -0.84 N ATOM 307 CZ ARG A 18 1.326 -0.675 -15.161 1.00 1.20 C ATOM 308 NH1 ARG A 18 1.004 -1.477 -16.140 1.00 -0.97 N ATOM 309 NH2 ARG A 18 0.417 -0.433 -14.250 1.00 -0.97 N ATOM 0 H ARG A 18 6.314 -0.951 -12.876 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.694 -0.852 -15.670 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.938 0.273 -13.825 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.892 1.669 -14.285 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.187 1.853 -15.826 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.306 0.883 -16.763 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.160 -0.162 -17.041 1.00 0.33 H new ATOM 0 HD3 ARG A 18 4.048 -1.202 -15.946 1.00 0.33 H new ATOM 0 HE ARG A 18 2.680 0.461 -14.219 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 1.684 -1.688 -16.871 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 0.073 -1.892 -16.174 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.629 0.190 -13.471 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 -0.503 -0.868 -14.320 1.00 -0.97 H new ATOM 323 N LEU A 19 8.232 1.285 -16.099 1.00 -0.73 N ATOM 324 CA LEU A 19 9.285 2.285 -16.276 1.00 0.36 C ATOM 325 C LEU A 19 8.731 3.637 -16.633 1.00 0.57 C ATOM 326 O LEU A 19 9.523 4.533 -16.866 1.00 -0.57 O ATOM 327 CB LEU A 19 10.207 1.835 -17.439 1.00 0.00 C ATOM 328 CG LEU A 19 11.245 0.791 -16.956 1.00 0.00 C ATOM 329 CD1 LEU A 19 11.763 -0.036 -18.160 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.444 1.489 -16.257 1.00 0.00 C ATOM 0 H LEU A 19 7.689 1.092 -16.940 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.823 2.367 -15.332 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.604 1.409 -18.241 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.723 2.701 -17.854 1.00 0.00 H new ATOM 0 HG LEU A 19 10.756 0.130 -16.240 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.492 -0.768 -17.812 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.928 -0.553 -18.633 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.234 0.630 -18.883 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.160 0.737 -15.926 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.929 2.168 -16.958 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.085 2.052 -15.396 1.00 0.00 H new ATOM 342 N LYS A 20 7.401 3.837 -16.686 1.00 -0.73 N ATOM 343 CA LYS A 20 6.907 5.163 -16.992 1.00 0.36 C ATOM 344 C LYS A 20 5.410 5.112 -16.947 1.00 0.57 C ATOM 345 O LYS A 20 4.841 4.037 -17.068 1.00 -0.57 O ATOM 346 CB LYS A 20 7.334 5.719 -18.378 1.00 0.00 C ATOM 347 CG LYS A 20 7.200 4.619 -19.460 1.00 0.00 C ATOM 348 CD LYS A 20 6.998 5.225 -20.871 1.00 0.00 C ATOM 349 CE LYS A 20 6.829 4.111 -21.943 1.00 0.50 C ATOM 350 NZ LYS A 20 8.056 3.866 -22.734 1.00 -0.85 N ATOM 0 H LYS A 20 6.689 3.124 -16.527 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.342 5.835 -16.253 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.714 6.576 -18.641 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.364 6.073 -18.334 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.093 3.995 -19.457 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.357 3.971 -19.218 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.119 5.869 -20.870 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.852 5.852 -21.126 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.532 3.185 -21.450 1.00 0.50 H new ATOM 0 HE3 LYS A 20 6.019 4.387 -22.618 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 7.876 3.114 -23.429 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 8.329 4.738 -23.230 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 8.826 3.574 -22.099 1.00 -0.85 H new ATOM 364 N CYS A 21 4.768 6.271 -16.749 1.00 -0.73 N ATOM 365 CA CYS A 21 3.333 6.252 -16.592 1.00 0.36 C ATOM 366 C CYS A 21 2.665 5.833 -17.875 1.00 0.57 C ATOM 367 O CYS A 21 2.940 6.427 -18.903 1.00 -0.57 O ATOM 368 CB CYS A 21 2.885 7.655 -16.154 1.00 0.05 C ATOM 369 SG CYS A 21 1.175 7.456 -15.649 1.00 -1.05 S ATOM 0 H CYS A 21 5.208 7.190 -16.697 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.043 5.525 -15.834 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.499 8.028 -15.334 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.975 8.372 -16.970 1.00 0.05 H new ATOM 374 N PHE A 22 1.780 4.814 -17.837 1.00 -0.73 N ATOM 375 CA PHE A 22 1.127 4.371 -19.061 1.00 0.36 C ATOM 376 C PHE A 22 -0.029 5.276 -19.435 1.00 0.57 C ATOM 377 O PHE A 22 -0.576 5.105 -20.512 1.00 -0.57 O ATOM 378 CB PHE A 22 0.636 2.917 -18.833 1.00 0.14 C ATOM 379 CG PHE A 22 0.554 2.137 -20.146 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.735 1.696 -20.751 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.677 1.850 -20.741 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.687 0.957 -21.934 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.726 1.101 -21.919 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.455 0.656 -22.517 1.00 -0.15 C ATOM 0 H PHE A 22 1.515 4.304 -16.994 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.834 4.411 -19.890 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.313 2.407 -18.148 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.345 2.934 -18.358 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.689 1.928 -20.301 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.591 2.207 -20.290 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.602 0.619 -22.398 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.679 0.865 -22.368 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.415 0.080 -23.429 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.421 6.233 -18.563 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.544 7.116 -18.843 1.00 0.36 C ATOM 396 C ARG A 23 -1.057 8.360 -19.551 1.00 0.57 C ATOM 397 O ARG A 23 -1.453 8.582 -20.683 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.252 7.479 -17.506 1.00 0.00 C ATOM 399 CG ARG A 23 -3.670 8.065 -17.729 1.00 0.00 C ATOM 400 CD ARG A 23 -4.157 9.035 -16.607 1.00 0.33 C ATOM 401 NE ARG A 23 -5.218 8.520 -15.739 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.840 9.238 -14.830 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.664 10.526 -14.677 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.689 8.647 -14.028 1.00 -0.97 N ATOM 0 H ARG A 23 0.032 6.402 -17.665 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.258 6.613 -19.495 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.324 6.588 -16.882 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.645 8.202 -16.961 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.684 8.596 -18.681 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.380 7.242 -17.813 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.302 9.301 -15.986 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.510 9.954 -17.075 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.492 7.543 -15.846 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -5.014 11.027 -15.282 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.177 11.028 -13.952 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -6.859 7.645 -14.114 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -7.180 9.188 -13.317 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.202 9.189 -18.909 1.00 -0.73 N ATOM 419 CA CYS A 24 0.286 10.393 -19.569 1.00 0.36 C ATOM 420 C CYS A 24 1.515 10.062 -20.382 1.00 0.57 C ATOM 421 O CYS A 24 1.865 10.864 -21.234 1.00 -0.57 O ATOM 422 CB CYS A 24 0.531 11.529 -18.537 1.00 0.05 C ATOM 423 SG CYS A 24 1.729 11.085 -17.248 1.00 -1.05 S ATOM 0 H CYS A 24 0.148 9.042 -17.962 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.471 10.767 -20.258 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.885 12.416 -19.062 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.416 11.793 -18.067 1.00 0.05 H new ATOM 428 N GLY A 25 2.194 8.909 -20.155 1.00 -0.73 N ATOM 429 CA GLY A 25 3.409 8.611 -20.901 1.00 0.36 C ATOM 430 C GLY A 25 4.634 9.102 -20.167 1.00 0.57 C ATOM 431 O GLY A 25 5.723 8.643 -20.473 1.00 -0.57 O ATOM 0 H GLY A 25 1.918 8.198 -19.478 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.485 7.536 -21.063 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.359 9.079 -21.884 1.00 0.36 H new ATOM 435 N ALA A 26 4.490 10.050 -19.217 1.00 -0.73 N ATOM 436 CA ALA A 26 5.656 10.648 -18.593 1.00 0.36 C ATOM 437 C ALA A 26 6.259 9.693 -17.598 1.00 0.57 C ATOM 438 O ALA A 26 5.553 8.862 -17.050 1.00 -0.57 O ATOM 439 CB ALA A 26 5.318 11.976 -17.866 1.00 0.00 C ATOM 0 H ALA A 26 3.593 10.402 -18.881 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.365 10.865 -19.392 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.223 12.385 -17.415 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.915 12.691 -18.583 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.579 11.787 -17.088 1.00 0.00 H new ATOM 445 N ASP A 27 7.578 9.799 -17.354 1.00 -0.73 N ATOM 446 CA ASP A 27 8.200 8.898 -16.399 1.00 0.36 C ATOM 447 C ASP A 27 7.883 9.270 -14.968 1.00 0.57 C ATOM 448 O ASP A 27 7.619 10.426 -14.680 1.00 -0.57 O ATOM 449 CB ASP A 27 9.728 8.808 -16.614 1.00 -0.11 C ATOM 450 CG ASP A 27 10.347 7.859 -15.628 1.00 0.91 C ATOM 451 OD1 ASP A 27 9.697 6.836 -15.280 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.474 8.158 -15.150 1.00 -0.90 O ATOM 0 H ASP A 27 8.204 10.476 -17.791 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.772 7.912 -16.582 1.00 0.36 H new ATOM 0 HB2 ASP A 27 9.938 8.473 -17.630 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.175 9.796 -16.505 1.00 -0.11 H new ATOM 457 N LYS A 28 7.930 8.295 -14.038 1.00 -0.73 N ATOM 458 CA LYS A 28 7.750 8.612 -12.624 1.00 0.36 C ATOM 459 C LYS A 28 8.739 9.642 -12.125 1.00 0.57 C ATOM 460 O LYS A 28 8.451 10.273 -11.122 1.00 -0.57 O ATOM 461 CB LYS A 28 7.888 7.327 -11.765 1.00 0.00 C ATOM 462 CG LYS A 28 9.243 6.593 -11.978 1.00 0.00 C ATOM 463 CD LYS A 28 10.075 6.467 -10.682 1.00 0.00 C ATOM 464 CE LYS A 28 9.583 5.299 -9.792 1.00 0.50 C ATOM 465 NZ LYS A 28 9.882 3.970 -10.378 1.00 -0.85 N ATOM 0 H LYS A 28 8.087 7.308 -14.242 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.749 9.033 -12.526 1.00 0.36 H new ATOM 0 HB2 LYS A 28 7.785 7.588 -10.712 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.071 6.647 -12.006 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.051 5.597 -12.378 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.826 7.130 -12.726 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.123 6.313 -10.937 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.017 7.400 -10.121 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.051 5.373 -8.811 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.508 5.391 -9.640 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.017 3.393 -10.390 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.232 4.090 -11.350 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.608 3.493 -9.805 1.00 -0.85 H new ATOM 479 N PHE A 29 9.896 9.829 -12.801 1.00 -0.73 N ATOM 480 CA PHE A 29 10.876 10.826 -12.390 1.00 0.36 C ATOM 481 C PHE A 29 10.818 12.022 -13.320 1.00 0.57 C ATOM 482 O PHE A 29 11.778 12.776 -13.372 1.00 -0.57 O ATOM 483 CB PHE A 29 12.283 10.155 -12.385 1.00 0.14 C ATOM 484 CG PHE A 29 12.921 10.195 -10.992 1.00 -0.14 C ATOM 485 CD1 PHE A 29 13.214 11.426 -10.402 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.222 9.013 -10.308 1.00 -0.15 C ATOM 487 CE1 PHE A 29 13.800 11.477 -9.135 1.00 -0.15 C ATOM 488 CE2 PHE A 29 13.816 9.063 -9.045 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.106 10.295 -8.459 1.00 -0.15 C ATOM 0 H PHE A 29 10.161 9.297 -13.630 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.660 11.192 -11.386 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.195 9.120 -12.716 1.00 0.14 H new ATOM 0 HB3 PHE A 29 12.932 10.663 -13.098 1.00 0.14 H new ATOM 0 HD1 PHE A 29 12.987 12.342 -10.927 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 12.994 8.058 -10.758 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 14.016 12.432 -8.678 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 14.051 8.148 -8.522 1.00 -0.15 H new ATOM 0 HZ PHE A 29 14.567 10.334 -7.483 1.00 -0.15 H new ATOM 499 N ASP A 30 9.706 12.228 -14.061 1.00 -0.73 N ATOM 500 CA ASP A 30 9.617 13.370 -14.970 1.00 0.36 C ATOM 501 C ASP A 30 9.010 14.574 -14.291 1.00 0.57 C ATOM 502 O ASP A 30 9.356 15.690 -14.641 1.00 -0.57 O ATOM 503 CB ASP A 30 8.756 12.967 -16.185 1.00 -0.11 C ATOM 504 CG ASP A 30 8.581 14.106 -17.149 1.00 0.91 C ATOM 505 OD1 ASP A 30 7.612 14.891 -16.967 1.00 -0.90 O ATOM 506 OD2 ASP A 30 9.398 14.207 -18.104 1.00 -0.90 O ATOM 0 H ASP A 30 8.881 11.629 -14.043 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.623 13.644 -15.288 1.00 0.36 H new ATOM 0 HB2 ASP A 30 9.222 12.126 -16.698 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 7.779 12.629 -15.841 1.00 -0.11 H new HETATM 511 N NH2 A 31 8.103 14.408 -13.306 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.159 9.828 -15.320 1.00 2.00 ZN