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= -0.679 X(o=-0.68,f=-0.5) 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= -1.08 K(o=-1.1,f=-4!) USER MOD Single : A 14 ASN : amide:sc= 0.837 K(o=0.84,f=-5!) USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0261) 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 -0.749 -0.348 -2.512 1.00 0.57 C HETATM 2 O ACE A 0 -0.475 -0.329 -3.699 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -2.182 -0.547 -2.113 1.00 0.06 C HETATM 0 H1 ACE A 0 -2.269 -1.448 -1.506 1.00 0.06 H new HETATM 0 H2 ACE A 0 -2.522 0.313 -1.536 1.00 0.06 H new HETATM 0 H3 ACE A 0 -2.797 -0.651 -3.007 1.00 0.06 H new ATOM 7 N LYS A 1 0.181 -0.214 -1.544 1.00 -0.73 N ATOM 8 CA LYS A 1 1.581 0.023 -1.894 1.00 0.36 C ATOM 9 C LYS A 1 2.252 -1.295 -2.221 1.00 0.57 C ATOM 10 O LYS A 1 3.307 -1.596 -1.685 1.00 -0.57 O ATOM 11 CB LYS A 1 2.282 0.749 -0.711 1.00 0.00 C ATOM 12 CG LYS A 1 3.404 1.703 -1.194 1.00 0.00 C ATOM 13 CD LYS A 1 4.326 2.140 -0.026 1.00 0.00 C ATOM 14 CE LYS A 1 5.467 1.116 0.203 1.00 0.50 C ATOM 15 NZ LYS A 1 6.370 1.553 1.288 1.00 -0.85 N ATOM 0 H LYS A 1 -0.012 -0.265 -0.544 1.00 -0.73 H new ATOM 0 HA LYS A 1 1.652 0.659 -2.776 1.00 0.36 H new ATOM 0 HB2 LYS A 1 1.543 1.317 -0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.704 0.009 -0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.999 1.207 -1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.959 2.584 -1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.752 3.120 -0.243 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.738 2.243 0.886 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.042 0.143 0.450 1.00 0.50 H new ATOM 0 HE3 LYS A 1 6.036 0.990 -0.718 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 7.123 0.848 1.418 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 6.793 2.470 1.039 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 5.830 1.649 2.171 1.00 -0.85 H new ATOM 29 N PHE A 2 1.658 -2.113 -3.113 1.00 -0.73 N ATOM 30 CA PHE A 2 2.221 -3.419 -3.427 1.00 0.36 C ATOM 31 C PHE A 2 3.292 -3.215 -4.468 1.00 0.57 C ATOM 32 O PHE A 2 3.150 -3.685 -5.585 1.00 -0.57 O ATOM 33 CB PHE A 2 1.134 -4.397 -3.946 1.00 0.14 C ATOM 34 CG PHE A 2 0.273 -4.941 -2.800 1.00 -0.14 C ATOM 35 CD1 PHE A 2 0.762 -5.990 -2.015 1.00 -0.15 C ATOM 36 CD2 PHE A 2 -0.998 -4.421 -2.536 1.00 -0.15 C ATOM 37 CE1 PHE A 2 -0.024 -6.542 -1.002 1.00 -0.15 C ATOM 38 CE2 PHE A 2 -1.788 -4.977 -1.527 1.00 -0.15 C ATOM 39 CZ PHE A 2 -1.304 -6.040 -0.762 1.00 -0.15 C ATOM 0 H PHE A 2 0.800 -1.887 -3.617 1.00 -0.73 H new ATOM 0 HA PHE A 2 2.640 -3.866 -2.526 1.00 0.36 H new ATOM 0 HB2 PHE A 2 0.498 -3.886 -4.669 1.00 0.14 H new ATOM 0 HB3 PHE A 2 1.610 -5.226 -4.470 1.00 0.14 H new ATOM 0 HD1 PHE A 2 1.755 -6.376 -2.194 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 -1.370 -3.588 -3.114 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 0.358 -7.357 -0.405 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 -2.776 -4.584 -1.338 1.00 -0.15 H new ATOM 0 HZ PHE A 2 -1.919 -6.473 0.014 1.00 -0.15 H new ATOM 49 N GLU A 3 4.387 -2.520 -4.103 1.00 -0.73 N ATOM 50 CA GLU A 3 5.493 -2.354 -5.036 1.00 0.36 C ATOM 51 C GLU A 3 5.034 -1.545 -6.227 1.00 0.57 C ATOM 52 O GLU A 3 4.980 -2.045 -7.339 1.00 -0.57 O ATOM 53 CB GLU A 3 6.078 -3.759 -5.366 1.00 0.00 C ATOM 54 CG GLU A 3 7.561 -3.741 -5.821 1.00 -0.11 C ATOM 55 CD GLU A 3 8.414 -4.797 -5.176 1.00 0.91 C ATOM 56 OE1 GLU A 3 7.934 -5.950 -5.022 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.580 -4.465 -4.827 1.00 -0.90 O ATOM 0 H GLU A 3 4.519 -2.080 -3.192 1.00 -0.73 H new ATOM 0 HA GLU A 3 6.314 -1.780 -4.607 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.988 -4.394 -4.484 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.475 -4.216 -6.150 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.599 -3.869 -6.903 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.986 -2.762 -5.601 1.00 -0.11 H new ATOM 64 N ASP A 4 4.700 -0.257 -5.994 1.00 -0.73 N ATOM 65 CA ASP A 4 4.197 0.586 -7.072 1.00 0.36 C ATOM 66 C ASP A 4 4.528 2.029 -6.785 1.00 0.57 C ATOM 67 O ASP A 4 5.105 2.297 -5.742 1.00 -0.57 O ATOM 68 CB ASP A 4 2.676 0.351 -7.209 1.00 -0.11 C ATOM 69 CG ASP A 4 2.029 0.455 -5.860 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.894 1.595 -5.339 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.675 -0.619 -5.302 1.00 -0.90 O ATOM 0 H ASP A 4 4.771 0.203 -5.086 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.670 0.331 -8.020 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.244 1.085 -7.889 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.487 -0.632 -7.640 1.00 -0.11 H new ATOM 76 N TRP A 5 4.195 2.957 -7.708 1.00 -0.73 N ATOM 77 CA TRP A 5 4.464 4.371 -7.482 1.00 0.36 C ATOM 78 C TRP A 5 3.343 5.193 -8.061 1.00 0.57 C ATOM 79 O TRP A 5 2.605 4.660 -8.874 1.00 -0.57 O ATOM 80 CB TRP A 5 5.795 4.748 -8.168 1.00 0.18 C ATOM 81 CG TRP A 5 5.810 4.240 -9.581 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.284 3.055 -9.987 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.315 4.942 -10.811 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.168 2.942 -11.285 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.626 4.054 -11.823 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.699 6.170 -11.048 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.393 4.362 -13.160 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.474 6.492 -12.387 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.854 5.626 -13.417 1.00 -0.15 C ATOM 0 H TRP A 5 3.747 2.745 -8.599 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.537 4.567 -6.412 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.923 5.830 -8.161 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.632 4.325 -7.612 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.702 2.301 -9.336 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.450 2.121 -11.820 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.413 6.832 -10.244 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.616 3.664 -13.954 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 3.997 7.429 -12.633 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.727 5.943 -14.442 1.00 -0.15 H new ATOM 100 N LEU A 6 3.225 6.473 -7.637 1.00 -0.73 N ATOM 101 CA LEU A 6 2.151 7.333 -8.116 1.00 0.36 C ATOM 102 C LEU A 6 2.732 8.378 -9.025 1.00 0.57 C ATOM 103 O LEU A 6 3.677 9.046 -8.637 1.00 -0.57 O ATOM 104 CB LEU A 6 1.439 8.078 -6.965 1.00 0.00 C ATOM 105 CG LEU A 6 0.634 7.089 -6.073 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.183 7.060 -4.625 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.874 7.454 -6.079 1.00 0.00 C ATOM 0 H LEU A 6 3.859 6.916 -6.972 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.430 6.694 -8.626 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.175 8.604 -6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.767 8.832 -7.376 1.00 0.00 H new ATOM 0 HG LEU A 6 0.751 6.090 -6.493 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.599 6.360 -4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.226 6.744 -4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.111 8.056 -4.189 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.421 6.752 -5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.005 8.465 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.257 7.402 -7.098 1.00 0.00 H new ATOM 119 N CYS A 7 2.187 8.521 -10.245 1.00 -0.73 N ATOM 120 CA CYS A 7 2.757 9.492 -11.157 1.00 0.36 C ATOM 121 C CYS A 7 2.679 10.900 -10.619 1.00 0.57 C ATOM 122 O CYS A 7 1.760 11.186 -9.872 1.00 -0.57 O ATOM 123 CB CYS A 7 1.956 9.389 -12.471 1.00 0.05 C ATOM 124 SG CYS A 7 2.758 10.416 -13.697 1.00 -1.05 S ATOM 0 H CYS A 7 1.388 7.996 -10.600 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.815 9.277 -11.304 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.914 8.354 -12.811 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.928 9.715 -12.316 1.00 0.05 H new ATOM 129 N ASN A 8 3.616 11.801 -11.000 1.00 -0.73 N ATOM 130 CA ASN A 8 3.570 13.178 -10.509 1.00 0.36 C ATOM 131 C ASN A 8 2.842 14.097 -11.469 1.00 0.57 C ATOM 132 O ASN A 8 3.098 15.289 -11.460 1.00 -0.57 O ATOM 133 CB ASN A 8 5.019 13.668 -10.261 1.00 0.06 C ATOM 134 CG ASN A 8 5.651 14.170 -11.536 1.00 0.57 C ATOM 135 OD1 ASN A 8 6.054 13.360 -12.354 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.753 15.499 -11.745 1.00 -0.80 N ATOM 0 H ASN A 8 4.391 11.596 -11.631 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.009 13.200 -9.575 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.014 14.464 -9.517 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.616 12.853 -9.852 1.00 0.06 H new ATOM 0 HD21 ASN A 8 6.176 15.849 -12.605 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 5.407 16.154 -11.043 1.00 -0.80 H new ATOM 143 N LYS A 9 1.930 13.553 -12.304 1.00 -0.73 N ATOM 144 CA LYS A 9 1.245 14.343 -13.322 1.00 0.36 C ATOM 145 C LYS A 9 -0.218 13.972 -13.309 1.00 0.57 C ATOM 146 O LYS A 9 -1.043 14.831 -13.048 1.00 -0.57 O ATOM 147 CB LYS A 9 1.919 14.042 -14.690 1.00 0.00 C ATOM 148 CG LYS A 9 2.405 15.315 -15.429 1.00 0.00 C ATOM 149 CD LYS A 9 1.279 16.012 -16.247 1.00 0.00 C ATOM 150 CE LYS A 9 1.749 16.227 -17.709 1.00 0.50 C ATOM 151 NZ LYS A 9 0.741 16.932 -18.526 1.00 -0.85 N ATOM 0 H LYS A 9 1.659 12.570 -12.284 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.317 15.414 -13.132 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.768 13.377 -14.530 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.212 13.509 -15.326 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.807 16.020 -14.701 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.222 15.049 -16.100 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.375 15.403 -16.232 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.026 16.970 -15.792 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.677 16.798 -17.709 1.00 0.50 H new ATOM 0 HE3 LYS A 9 1.969 15.261 -18.163 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 1.101 17.052 -19.494 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 -0.137 16.376 -18.550 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 0.548 17.866 -18.110 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.555 12.694 -13.573 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.943 12.263 -13.473 1.00 0.36 C ATOM 167 C CYS A 10 -2.233 11.553 -12.164 1.00 0.57 C ATOM 168 O CYS A 10 -3.369 11.154 -11.960 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.243 11.347 -14.675 1.00 0.05 C ATOM 170 SG CYS A 10 -1.179 9.890 -14.548 1.00 -1.05 S ATOM 0 H CYS A 10 0.104 11.966 -13.850 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.591 13.139 -13.489 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.293 11.053 -14.677 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -2.057 11.874 -15.611 1.00 0.05 H new ATOM 175 N CYS A 11 -1.246 11.377 -11.255 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.526 10.754 -9.965 1.00 0.36 C ATOM 177 C CYS A 11 -1.968 9.315 -10.087 1.00 0.57 C ATOM 178 O CYS A 11 -2.545 8.782 -9.152 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.541 11.634 -9.193 1.00 0.23 C ATOM 180 SG CYS A 11 -2.058 11.817 -7.443 1.00 -0.41 S ATOM 0 H CYS A 11 -0.275 11.654 -11.396 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.599 10.703 -9.393 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.604 12.617 -9.660 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.534 11.188 -9.254 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.929 12.561 -6.828 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.703 8.662 -11.237 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.140 7.291 -11.431 1.00 0.36 C ATOM 188 C LEU A 12 -1.110 6.359 -10.846 1.00 0.57 C ATOM 189 O LEU A 12 0.077 6.586 -11.019 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.239 6.986 -12.943 1.00 0.00 C ATOM 191 CG LEU A 12 -2.920 5.624 -13.271 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.469 5.751 -13.341 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.328 4.967 -14.552 1.00 0.00 C ATOM 0 H LEU A 12 -1.196 9.065 -12.025 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.109 7.156 -10.950 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.797 7.786 -13.429 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.236 6.992 -13.371 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.696 4.952 -12.443 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.904 4.779 -13.572 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.849 6.100 -12.381 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.741 6.464 -14.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.833 4.020 -14.742 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.474 5.633 -15.403 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.262 4.788 -14.410 1.00 0.00 H new ATOM 205 N ASN A 13 -1.582 5.302 -10.158 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.670 4.309 -9.613 1.00 0.36 C ATOM 207 C ASN A 13 -0.090 3.441 -10.704 1.00 0.57 C ATOM 208 O ASN A 13 -0.759 3.226 -11.701 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.402 3.453 -8.551 1.00 0.06 C ATOM 210 CG ASN A 13 -0.772 2.098 -8.399 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.031 1.932 -7.500 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.114 1.110 -9.251 1.00 -0.80 N ATOM 0 H ASN A 13 -2.570 5.125 -9.975 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.162 4.826 -9.135 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.386 3.971 -7.592 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.448 3.338 -8.834 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.695 0.185 -9.154 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.791 1.288 -9.993 1.00 -0.80 H new ATOM 219 N ASN A 14 1.146 2.925 -10.521 1.00 -0.73 N ATOM 220 CA ASN A 14 1.737 2.047 -11.521 1.00 0.36 C ATOM 221 C ASN A 14 2.745 1.114 -10.895 1.00 0.57 C ATOM 222 O ASN A 14 3.453 1.533 -9.994 1.00 -0.57 O ATOM 223 CB ASN A 14 2.508 2.869 -12.571 1.00 0.06 C ATOM 224 CG ASN A 14 1.558 3.481 -13.561 1.00 0.57 C ATOM 225 OD1 ASN A 14 0.967 2.734 -14.329 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.397 4.813 -13.603 1.00 -0.80 N ATOM 0 H ASN A 14 1.732 3.104 -9.705 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.917 1.489 -11.973 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.083 3.653 -12.078 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.221 2.229 -13.090 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.767 5.229 -14.289 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.904 5.409 -12.949 1.00 -0.80 H new ATOM 233 N PHE A 15 2.810 -0.146 -11.379 1.00 -0.73 N ATOM 234 CA PHE A 15 3.690 -1.139 -10.767 1.00 0.36 C ATOM 235 C PHE A 15 5.117 -0.633 -10.689 1.00 0.57 C ATOM 236 O PHE A 15 5.525 0.159 -11.524 1.00 -0.57 O ATOM 237 CB PHE A 15 3.651 -2.506 -11.517 1.00 0.14 C ATOM 238 CG PHE A 15 3.400 -3.692 -10.574 1.00 -0.14 C ATOM 239 CD1 PHE A 15 2.117 -3.939 -10.078 1.00 -0.15 C ATOM 240 CD2 PHE A 15 4.433 -4.558 -10.208 1.00 -0.15 C ATOM 241 CE1 PHE A 15 1.875 -5.049 -9.263 1.00 -0.15 C ATOM 242 CE2 PHE A 15 4.203 -5.665 -9.392 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.915 -5.916 -8.922 1.00 -0.15 C ATOM 0 H PHE A 15 2.271 -0.485 -12.176 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.316 -1.302 -9.756 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.868 -2.478 -12.275 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.596 -2.656 -12.040 1.00 0.14 H new ATOM 0 HD1 PHE A 15 1.308 -3.268 -10.326 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 5.434 -4.366 -10.566 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 0.877 -5.237 -8.895 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 5.017 -6.323 -9.126 1.00 -0.15 H new ATOM 0 HZ PHE A 15 2.723 -6.776 -8.298 1.00 -0.15 H new ATOM 253 N ARG A 16 5.916 -1.088 -9.703 1.00 -0.73 N ATOM 254 CA ARG A 16 7.322 -0.676 -9.642 1.00 0.36 C ATOM 255 C ARG A 16 8.159 -1.236 -10.760 1.00 0.57 C ATOM 256 O ARG A 16 9.178 -0.662 -11.110 1.00 -0.57 O ATOM 257 CB ARG A 16 8.016 -1.060 -8.311 1.00 0.00 C ATOM 258 CG ARG A 16 8.134 0.127 -7.326 1.00 0.00 C ATOM 259 CD ARG A 16 9.035 -0.239 -6.110 1.00 0.33 C ATOM 260 NE ARG A 16 10.017 0.788 -5.771 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.875 0.663 -4.786 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.923 -0.383 -3.999 1.00 -0.97 N ATOM 263 NH2 ARG A 16 11.726 1.636 -4.582 1.00 -0.97 N ATOM 0 H ARG A 16 5.619 -1.722 -8.961 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.267 0.409 -9.732 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.457 -1.865 -7.835 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.012 -1.447 -8.526 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.550 0.992 -7.843 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.142 0.412 -6.975 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.401 -0.422 -5.242 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.558 -1.171 -6.325 1.00 0.33 H new ATOM 0 HE ARG A 16 10.037 1.643 -6.327 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.271 -1.155 -4.137 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.612 -0.425 -3.248 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.710 2.462 -5.181 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 12.405 1.569 -3.824 1.00 -0.97 H new ATOM 277 N LYS A 17 7.724 -2.370 -11.321 1.00 -0.73 N ATOM 278 CA LYS A 17 8.443 -2.973 -12.428 1.00 0.36 C ATOM 279 C LYS A 17 8.280 -2.115 -13.656 1.00 0.57 C ATOM 280 O LYS A 17 9.054 -2.264 -14.588 1.00 -0.57 O ATOM 281 CB LYS A 17 7.830 -4.375 -12.681 1.00 0.00 C ATOM 282 CG LYS A 17 8.885 -5.460 -12.965 1.00 0.00 C ATOM 283 CD LYS A 17 8.219 -6.858 -12.825 1.00 0.00 C ATOM 284 CE LYS A 17 8.707 -7.834 -13.915 1.00 0.50 C ATOM 285 NZ LYS A 17 10.175 -8.000 -13.901 1.00 -0.85 N ATOM 0 H LYS A 17 6.889 -2.876 -11.026 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.505 -3.059 -12.199 1.00 0.36 H new ATOM 0 HB2 LYS A 17 7.242 -4.669 -11.812 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.143 -4.316 -13.525 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.293 -5.336 -13.968 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.718 -5.368 -12.268 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.442 -7.270 -11.841 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.136 -6.753 -12.889 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.232 -8.804 -13.770 1.00 0.50 H new ATOM 0 HE3 LYS A 17 8.394 -7.469 -14.893 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 10.447 -8.739 -14.580 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 10.628 -7.102 -14.166 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 10.484 -8.276 -12.947 1.00 -0.85 H new ATOM 299 N ARG A 18 7.269 -1.220 -13.679 1.00 -0.73 N ATOM 300 CA ARG A 18 7.085 -0.390 -14.851 1.00 0.36 C ATOM 301 C ARG A 18 8.252 0.563 -14.984 1.00 0.57 C ATOM 302 O ARG A 18 9.100 0.643 -14.111 1.00 -0.57 O ATOM 303 CB ARG A 18 5.764 0.443 -14.805 1.00 0.00 C ATOM 304 CG ARG A 18 4.829 0.171 -16.017 1.00 0.00 C ATOM 305 CD ARG A 18 3.943 1.393 -16.385 1.00 0.33 C ATOM 306 NE ARG A 18 2.539 1.221 -16.038 1.00 -0.84 N ATOM 307 CZ ARG A 18 1.723 0.384 -16.626 1.00 1.20 C ATOM 308 NH1 ARG A 18 2.097 -0.420 -17.588 1.00 -0.97 N ATOM 309 NH2 ARG A 18 0.476 0.363 -16.231 1.00 -0.97 N ATOM 0 H ARG A 18 6.601 -1.069 -12.923 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.024 -1.062 -15.707 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.229 0.215 -13.883 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.011 1.504 -14.776 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.434 -0.106 -16.881 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.188 -0.681 -15.790 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.329 2.277 -15.877 1.00 0.33 H new ATOM 0 HD3 ARG A 18 4.024 1.580 -17.456 1.00 0.33 H new ATOM 0 HE ARG A 18 2.165 1.794 -15.282 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 3.064 -0.412 -17.912 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 1.421 -1.054 -18.014 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.166 0.987 -15.486 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 -0.187 -0.277 -16.668 1.00 -0.97 H new ATOM 323 N LEU A 19 8.243 1.302 -16.111 1.00 -0.73 N ATOM 324 CA LEU A 19 9.244 2.325 -16.388 1.00 0.36 C ATOM 325 C LEU A 19 8.595 3.690 -16.421 1.00 0.57 C ATOM 326 O LEU A 19 9.117 4.573 -15.759 1.00 -0.57 O ATOM 327 CB LEU A 19 10.037 2.092 -17.706 1.00 0.00 C ATOM 328 CG LEU A 19 9.226 1.466 -18.885 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.560 2.109 -20.253 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.385 -0.074 -18.948 1.00 0.00 C ATOM 0 H LEU A 19 7.542 1.200 -16.845 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.969 2.264 -15.576 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.444 3.048 -18.037 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.885 1.443 -17.488 1.00 0.00 H new ATOM 0 HG LEU A 19 8.180 1.688 -18.673 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.966 1.633 -21.033 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.330 3.174 -20.220 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.620 1.973 -20.470 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.804 -0.466 -19.783 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.436 -0.326 -19.088 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.027 -0.515 -18.018 1.00 0.00 H new ATOM 342 N LYS A 20 7.487 3.913 -17.167 1.00 -0.73 N ATOM 343 CA LYS A 20 6.933 5.249 -17.288 1.00 0.36 C ATOM 344 C LYS A 20 5.445 5.140 -17.192 1.00 0.57 C ATOM 345 O LYS A 20 4.915 4.051 -17.319 1.00 -0.57 O ATOM 346 CB LYS A 20 7.206 5.865 -18.685 1.00 0.00 C ATOM 347 CG LYS A 20 8.713 6.116 -18.934 1.00 0.00 C ATOM 348 CD LYS A 20 9.134 5.909 -20.413 1.00 0.00 C ATOM 349 CE LYS A 20 10.642 5.541 -20.516 1.00 0.50 C ATOM 350 NZ LYS A 20 11.528 6.725 -20.508 1.00 -0.85 N ATOM 0 H LYS A 20 6.980 3.190 -17.678 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.385 5.865 -16.510 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.819 5.198 -19.455 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.664 6.806 -18.777 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.959 7.134 -18.633 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.295 5.447 -18.301 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.531 5.118 -20.859 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.938 6.818 -20.981 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.909 4.889 -19.684 1.00 0.50 H new ATOM 0 HE3 LYS A 20 10.810 4.974 -21.432 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 12.519 6.418 -20.579 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 11.297 7.337 -21.316 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 11.392 7.254 -19.623 1.00 -0.85 H new ATOM 364 N CYS A 21 4.773 6.276 -16.965 1.00 -0.73 N ATOM 365 CA CYS A 21 3.348 6.213 -16.742 1.00 0.36 C ATOM 366 C CYS A 21 2.623 5.772 -17.988 1.00 0.57 C ATOM 367 O CYS A 21 2.899 6.309 -19.047 1.00 -0.57 O ATOM 368 CB CYS A 21 2.904 7.606 -16.255 1.00 0.05 C ATOM 369 SG CYS A 21 1.245 7.391 -15.608 1.00 -1.05 S ATOM 0 H CYS A 21 5.185 7.209 -16.934 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.100 5.468 -15.986 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.578 7.985 -15.486 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.915 8.328 -17.072 1.00 0.05 H new ATOM 374 N PHE A 22 1.684 4.805 -17.879 1.00 -0.73 N ATOM 375 CA PHE A 22 0.952 4.351 -19.058 1.00 0.36 C ATOM 376 C PHE A 22 -0.304 5.162 -19.288 1.00 0.57 C ATOM 377 O PHE A 22 -1.085 4.795 -20.149 1.00 -0.57 O ATOM 378 CB PHE A 22 0.608 2.855 -18.840 1.00 0.14 C ATOM 379 CG PHE A 22 0.579 2.060 -20.146 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.762 1.906 -20.875 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.602 1.476 -20.613 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.764 1.190 -22.073 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.594 0.734 -21.796 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.586 0.596 -22.529 1.00 -0.15 C ATOM 0 H PHE A 22 1.428 4.342 -17.007 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.568 4.483 -19.948 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.341 2.412 -18.166 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.363 2.777 -18.350 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.679 2.343 -20.509 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.521 1.599 -20.059 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.675 1.096 -22.646 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.503 0.266 -22.145 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.587 0.030 -23.449 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.505 6.257 -18.522 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.667 7.119 -18.684 1.00 0.36 C ATOM 396 C ARG A 23 -1.241 8.431 -19.288 1.00 0.57 C ATOM 397 O ARG A 23 -1.791 8.798 -20.314 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.339 7.318 -17.303 1.00 0.00 C ATOM 399 CG ARG A 23 -3.474 8.375 -17.369 1.00 0.00 C ATOM 400 CD ARG A 23 -4.767 7.976 -16.601 1.00 0.33 C ATOM 401 NE ARG A 23 -4.817 8.511 -15.244 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.897 8.543 -14.499 1.00 1.20 C ATOM 403 NH1 ARG A 23 -7.036 8.020 -14.880 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -5.842 9.119 -13.324 1.00 -0.97 N ATOM 0 H ARG A 23 0.134 6.555 -17.785 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.392 6.662 -19.358 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.745 6.368 -16.955 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.591 7.631 -16.575 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.102 9.316 -16.965 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.727 8.554 -18.414 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.636 8.330 -17.156 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.836 6.889 -16.559 1.00 0.33 H new ATOM 0 HE ARG A 23 -3.955 8.885 -14.848 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -7.109 7.564 -15.790 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.850 8.069 -14.267 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -4.969 9.534 -13.000 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.673 9.152 -12.733 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.278 9.151 -18.677 1.00 -0.73 N ATOM 419 CA CYS A 24 0.190 10.393 -19.277 1.00 0.36 C ATOM 420 C CYS A 24 1.496 10.196 -20.018 1.00 0.57 C ATOM 421 O CYS A 24 1.878 11.115 -20.726 1.00 -0.57 O ATOM 422 CB CYS A 24 0.303 11.454 -18.160 1.00 0.05 C ATOM 423 SG CYS A 24 1.722 11.066 -17.134 1.00 -1.05 S ATOM 0 H CYS A 24 0.171 8.896 -17.798 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.523 10.736 -20.027 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.412 12.448 -18.594 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.606 11.466 -17.558 1.00 0.05 H new ATOM 428 N GLY A 25 2.220 9.053 -19.894 1.00 -0.73 N ATOM 429 CA GLY A 25 3.499 8.903 -20.588 1.00 0.36 C ATOM 430 C GLY A 25 4.674 9.347 -19.747 1.00 0.57 C ATOM 431 O GLY A 25 5.754 8.800 -19.894 1.00 -0.57 O ATOM 0 H GLY A 25 1.939 8.249 -19.333 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.634 7.859 -20.871 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.478 9.483 -21.510 1.00 0.36 H new ATOM 435 N ALA A 26 4.497 10.365 -18.884 1.00 -0.73 N ATOM 436 CA ALA A 26 5.604 10.893 -18.097 1.00 0.36 C ATOM 437 C ALA A 26 6.261 9.826 -17.258 1.00 0.57 C ATOM 438 O ALA A 26 5.598 8.881 -16.859 1.00 -0.57 O ATOM 439 CB ALA A 26 5.165 12.050 -17.161 1.00 0.00 C ATOM 0 H ALA A 26 3.603 10.828 -18.722 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.318 11.275 -18.826 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.026 12.408 -16.597 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.757 12.866 -17.758 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.403 11.690 -16.470 1.00 0.00 H new ATOM 445 N ASP A 27 7.574 9.960 -16.981 1.00 -0.73 N ATOM 446 CA ASP A 27 8.256 8.921 -16.226 1.00 0.36 C ATOM 447 C ASP A 27 7.983 9.082 -14.751 1.00 0.57 C ATOM 448 O ASP A 27 7.710 10.185 -14.307 1.00 -0.57 O ATOM 449 CB ASP A 27 9.776 8.908 -16.514 1.00 -0.11 C ATOM 450 CG ASP A 27 10.416 7.576 -16.237 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.294 7.111 -15.075 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.049 7.004 -17.170 1.00 -0.90 O ATOM 0 H ASP A 27 8.154 10.750 -17.262 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.862 7.957 -16.549 1.00 0.36 H new ATOM 0 HB2 ASP A 27 9.945 9.176 -17.557 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.262 9.671 -15.906 1.00 -0.11 H new ATOM 457 N LYS A 28 8.076 7.998 -13.960 1.00 -0.73 N ATOM 458 CA LYS A 28 7.911 8.138 -12.516 1.00 0.36 C ATOM 459 C LYS A 28 8.968 9.024 -11.907 1.00 0.57 C ATOM 460 O LYS A 28 8.751 9.509 -10.808 1.00 -0.57 O ATOM 461 CB LYS A 28 7.962 6.754 -11.829 1.00 0.00 C ATOM 462 CG LYS A 28 9.294 5.989 -12.055 1.00 0.00 C ATOM 463 CD LYS A 28 10.085 5.787 -10.744 1.00 0.00 C ATOM 464 CE LYS A 28 9.324 4.875 -9.750 1.00 0.50 C ATOM 465 NZ LYS A 28 10.182 3.791 -9.235 1.00 -0.85 N ATOM 0 H LYS A 28 8.258 7.050 -14.288 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.938 8.602 -12.354 1.00 0.36 H new ATOM 0 HB2 LYS A 28 7.807 6.885 -10.758 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.137 6.145 -12.199 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.081 5.018 -12.501 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.910 6.539 -12.767 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.057 5.348 -10.969 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.272 6.755 -10.279 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.955 5.473 -8.917 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.453 4.445 -10.245 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.637 3.202 -8.573 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.514 3.205 -10.027 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 11.000 4.201 -8.741 1.00 -0.85 H new ATOM 479 N PHE A 29 10.110 9.240 -12.598 1.00 -0.73 N ATOM 480 CA PHE A 29 11.146 10.125 -12.081 1.00 0.36 C ATOM 481 C PHE A 29 11.276 11.329 -12.981 1.00 0.57 C ATOM 482 O PHE A 29 12.350 11.906 -13.034 1.00 -0.57 O ATOM 483 CB PHE A 29 12.461 9.299 -11.974 1.00 0.14 C ATOM 484 CG PHE A 29 13.040 9.289 -10.554 1.00 -0.14 C ATOM 485 CD1 PHE A 29 12.242 8.890 -9.477 1.00 -0.15 C ATOM 486 CD2 PHE A 29 14.365 9.664 -10.314 1.00 -0.15 C ATOM 487 CE1 PHE A 29 12.785 8.744 -8.201 1.00 -0.15 C ATOM 488 CE2 PHE A 29 14.896 9.578 -9.025 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.114 9.102 -7.971 1.00 -0.15 C ATOM 0 H PHE A 29 10.324 8.815 -13.500 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.899 10.507 -11.090 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.268 8.274 -12.290 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.201 9.711 -12.661 1.00 0.14 H new ATOM 0 HD1 PHE A 29 11.192 8.693 -9.636 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 14.980 10.021 -11.127 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 12.180 8.356 -7.395 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 15.916 9.881 -8.843 1.00 -0.15 H new ATOM 0 HZ PHE A 29 14.536 9.011 -6.981 1.00 -0.15 H new ATOM 499 N ASP A 30 10.202 11.742 -13.693 1.00 -0.73 N ATOM 500 CA ASP A 30 10.331 12.893 -14.578 1.00 0.36 C ATOM 501 C ASP A 30 8.960 13.495 -14.771 1.00 0.57 C ATOM 502 O ASP A 30 8.079 12.793 -15.240 1.00 -0.57 O ATOM 503 CB ASP A 30 10.933 12.445 -15.933 1.00 -0.11 C ATOM 504 CG ASP A 30 11.819 13.514 -16.503 1.00 0.91 C ATOM 505 OD1 ASP A 30 11.305 14.627 -16.788 1.00 -0.90 O ATOM 506 OD2 ASP A 30 13.040 13.243 -16.672 1.00 -0.90 O ATOM 0 H ASP A 30 9.279 11.309 -13.668 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.997 13.639 -14.144 1.00 0.36 H new ATOM 0 HB2 ASP A 30 11.505 11.527 -15.796 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 10.131 12.219 -16.635 1.00 -0.11 H new HETATM 511 N NH2 A 31 8.719 14.772 -14.416 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.086 9.751 -15.262 1.00 2.00 ZN