USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=4 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= -0.0745 K(o=-0.074,f=-0.72) USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0312) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.095) USER MOD Single : A 14 ASN : amide:sc= -1.34! K(o=-1.3!,f=-0.72) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -113:sc= 0.237 (180deg=-0.0207) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0803) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.368 -7.753 -5.688 1.00 0.57 C HETATM 2 O ACE A 0 6.995 -7.865 -4.646 1.00 -0.57 O HETATM 3 CH3 ACE A 0 5.994 -8.997 -6.440 1.00 0.06 C HETATM 0 H1 ACE A 0 4.909 -9.058 -6.527 1.00 0.06 H new HETATM 0 H2 ACE A 0 6.436 -8.967 -7.436 1.00 0.06 H new HETATM 0 H3 ACE A 0 6.365 -9.871 -5.905 1.00 0.06 H new ATOM 7 N LYS A 1 5.996 -6.569 -6.222 1.00 -0.73 N ATOM 8 CA LYS A 1 6.385 -5.322 -5.577 1.00 0.36 C ATOM 9 C LYS A 1 5.159 -4.702 -4.952 1.00 0.57 C ATOM 10 O LYS A 1 4.311 -4.203 -5.672 1.00 -0.57 O ATOM 11 CB LYS A 1 7.053 -4.397 -6.625 1.00 0.00 C ATOM 12 CG LYS A 1 8.277 -3.617 -6.054 1.00 0.00 C ATOM 13 CD LYS A 1 9.471 -3.573 -7.050 1.00 0.00 C ATOM 14 CE LYS A 1 10.474 -4.746 -6.877 1.00 0.50 C ATOM 15 NZ LYS A 1 10.010 -6.052 -7.400 1.00 -0.85 N ATOM 0 H LYS A 1 5.443 -6.463 -7.073 1.00 -0.73 H new ATOM 0 HA LYS A 1 7.114 -5.493 -4.784 1.00 0.36 H new ATOM 0 HB2 LYS A 1 7.375 -4.995 -7.477 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.316 -3.685 -6.996 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.974 -2.599 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.600 -4.085 -5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.083 -3.586 -8.069 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.003 -2.630 -6.923 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.406 -4.483 -7.376 1.00 0.50 H new ATOM 0 HE3 LYS A 1 10.700 -4.857 -5.817 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 10.744 -6.771 -7.240 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 9.138 -6.333 -6.908 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 9.822 -5.971 -8.420 1.00 -0.85 H new ATOM 29 N PHE A 2 5.058 -4.721 -3.609 1.00 -0.73 N ATOM 30 CA PHE A 2 3.894 -4.163 -2.925 1.00 0.36 C ATOM 31 C PHE A 2 4.164 -2.717 -2.580 1.00 0.57 C ATOM 32 O PHE A 2 3.884 -2.305 -1.467 1.00 -0.57 O ATOM 33 CB PHE A 2 3.540 -5.031 -1.681 1.00 0.14 C ATOM 34 CG PHE A 2 4.777 -5.410 -0.848 1.00 -0.14 C ATOM 35 CD1 PHE A 2 5.291 -4.542 0.121 1.00 -0.15 C ATOM 36 CD2 PHE A 2 5.415 -6.637 -1.063 1.00 -0.15 C ATOM 37 CE1 PHE A 2 6.455 -4.868 0.820 1.00 -0.15 C ATOM 38 CE2 PHE A 2 6.571 -6.971 -0.356 1.00 -0.15 C ATOM 39 CZ PHE A 2 7.095 -6.085 0.586 1.00 -0.15 C ATOM 0 H PHE A 2 5.765 -5.115 -2.988 1.00 -0.73 H new ATOM 0 HA PHE A 2 3.021 -4.184 -3.577 1.00 0.36 H new ATOM 0 HB2 PHE A 2 2.837 -4.486 -1.051 1.00 0.14 H new ATOM 0 HB3 PHE A 2 3.036 -5.940 -2.009 1.00 0.14 H new ATOM 0 HD1 PHE A 2 4.783 -3.612 0.330 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 5.009 -7.332 -1.783 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 6.861 -4.176 1.543 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 7.061 -7.916 -0.538 1.00 -0.15 H new ATOM 0 HZ PHE A 2 7.992 -6.340 1.131 1.00 -0.15 H new ATOM 49 N GLU A 3 4.700 -1.908 -3.518 1.00 -0.73 N ATOM 50 CA GLU A 3 5.023 -0.524 -3.183 1.00 0.36 C ATOM 51 C GLU A 3 4.912 0.300 -4.438 1.00 0.57 C ATOM 52 O GLU A 3 5.871 0.904 -4.885 1.00 -0.57 O ATOM 53 CB GLU A 3 6.448 -0.439 -2.591 1.00 0.00 C ATOM 54 CG GLU A 3 6.787 1.022 -2.181 1.00 -0.11 C ATOM 55 CD GLU A 3 7.146 1.136 -0.724 1.00 0.91 C ATOM 56 OE1 GLU A 3 6.399 0.580 0.124 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.179 1.793 -0.423 1.00 -0.90 O ATOM 0 H GLU A 3 4.909 -2.185 -4.477 1.00 -0.73 H new ATOM 0 HA GLU A 3 4.331 -0.143 -2.432 1.00 0.36 H new ATOM 0 HB2 GLU A 3 6.526 -1.093 -1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.173 -0.794 -3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.617 1.384 -2.787 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 5.933 1.665 -2.394 1.00 -0.11 H new ATOM 64 N ASP A 4 3.703 0.304 -5.018 1.00 -0.73 N ATOM 65 CA ASP A 4 3.484 1.016 -6.270 1.00 0.36 C ATOM 66 C ASP A 4 3.781 2.491 -6.133 1.00 0.57 C ATOM 67 O ASP A 4 4.119 2.923 -5.043 1.00 -0.57 O ATOM 68 CB ASP A 4 2.000 0.851 -6.655 1.00 -0.11 C ATOM 69 CG ASP A 4 1.491 -0.563 -6.605 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.333 -1.503 -6.623 1.00 -0.90 O ATOM 71 OD2 ASP A 4 0.244 -0.727 -6.540 1.00 -0.90 O ATOM 0 H ASP A 4 2.881 -0.170 -4.644 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.150 0.604 -7.028 1.00 0.36 H new ATOM 0 HB2 ASP A 4 1.395 1.464 -5.987 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 1.855 1.239 -7.663 1.00 -0.11 H new ATOM 76 N TRP A 5 3.654 3.287 -7.221 1.00 -0.73 N ATOM 77 CA TRP A 5 3.952 4.713 -7.127 1.00 0.36 C ATOM 78 C TRP A 5 2.895 5.521 -7.832 1.00 0.57 C ATOM 79 O TRP A 5 2.124 4.931 -8.573 1.00 -0.57 O ATOM 80 CB TRP A 5 5.351 4.968 -7.731 1.00 0.18 C ATOM 81 CG TRP A 5 5.481 4.387 -9.113 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.085 3.242 -9.459 1.00 -0.30 C ATOM 83 CD2 TRP A 5 4.984 4.997 -10.390 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.009 3.060 -10.752 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.394 4.099 -11.355 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.307 6.173 -10.698 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.193 4.346 -12.707 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.032 6.390 -12.046 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.494 5.513 -13.030 1.00 -0.15 C ATOM 0 H TRP A 5 3.356 2.967 -8.142 1.00 -0.73 H new ATOM 0 HA TRP A 5 3.953 5.024 -6.082 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.540 6.041 -7.769 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.111 4.534 -7.082 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.566 2.565 -8.768 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.368 2.240 -11.241 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.011 6.878 -9.935 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.557 3.672 -13.468 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 3.451 7.253 -12.336 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.306 5.743 -14.068 1.00 -0.15 H new ATOM 100 N LEU A 6 2.864 6.857 -7.596 1.00 -0.73 N ATOM 101 CA LEU A 6 1.878 7.726 -8.230 1.00 0.36 C ATOM 102 C LEU A 6 2.543 8.699 -9.166 1.00 0.57 C ATOM 103 O LEU A 6 3.484 9.355 -8.749 1.00 -0.57 O ATOM 104 CB LEU A 6 1.045 8.530 -7.205 1.00 0.00 C ATOM 105 CG LEU A 6 0.002 7.647 -6.458 1.00 0.00 C ATOM 106 CD1 LEU A 6 0.438 7.333 -5.007 1.00 0.00 C ATOM 107 CD2 LEU A 6 -1.408 8.295 -6.503 1.00 0.00 C ATOM 0 H LEU A 6 3.512 7.340 -6.973 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.208 7.065 -8.780 1.00 0.36 H new ATOM 0 HB2 LEU A 6 1.715 8.989 -6.478 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.528 9.341 -7.718 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.051 6.693 -6.982 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.320 6.715 -4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.388 6.798 -5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.553 8.264 -4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.118 7.659 -5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.374 9.275 -6.026 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.724 8.407 -7.540 1.00 0.00 H new ATOM 119 N CYS A 7 2.089 8.790 -10.436 1.00 -0.73 N ATOM 120 CA CYS A 7 2.765 9.687 -11.356 1.00 0.36 C ATOM 121 C CYS A 7 2.761 11.096 -10.823 1.00 0.57 C ATOM 122 O CYS A 7 1.849 11.448 -10.095 1.00 -0.57 O ATOM 123 CB CYS A 7 2.073 9.693 -12.741 1.00 0.05 C ATOM 124 SG CYS A 7 3.148 10.594 -13.895 1.00 -1.05 S ATOM 0 H CYS A 7 1.296 8.275 -10.819 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.789 9.328 -11.460 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.908 8.674 -13.090 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.095 10.171 -12.677 1.00 0.05 H new ATOM 129 N ASN A 8 3.767 11.913 -11.206 1.00 -0.73 N ATOM 130 CA ASN A 8 3.824 13.304 -10.766 1.00 0.36 C ATOM 131 C ASN A 8 3.220 14.228 -11.805 1.00 0.57 C ATOM 132 O ASN A 8 3.578 15.393 -11.856 1.00 -0.57 O ATOM 133 CB ASN A 8 5.309 13.656 -10.446 1.00 0.06 C ATOM 134 CG ASN A 8 5.533 14.030 -9.002 1.00 0.57 C ATOM 135 OD1 ASN A 8 4.679 14.644 -8.383 1.00 -0.57 O ATOM 136 ND2 ASN A 8 6.699 13.682 -8.419 1.00 -0.80 N ATOM 0 H ASN A 8 4.537 11.628 -11.812 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.229 13.440 -9.863 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.940 12.803 -10.696 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.625 14.483 -11.082 1.00 0.06 H new ATOM 0 HD21 ASN A 8 6.877 13.932 -7.446 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.402 13.169 -8.951 1.00 -0.80 H new ATOM 143 N LYS A 9 2.293 13.725 -12.649 1.00 -0.73 N ATOM 144 CA LYS A 9 1.721 14.528 -13.728 1.00 0.36 C ATOM 145 C LYS A 9 0.237 14.269 -13.788 1.00 0.57 C ATOM 146 O LYS A 9 -0.528 15.206 -13.628 1.00 -0.57 O ATOM 147 CB LYS A 9 2.431 14.135 -15.056 1.00 0.00 C ATOM 148 CG LYS A 9 3.046 15.327 -15.840 1.00 0.00 C ATOM 149 CD LYS A 9 2.160 15.784 -17.027 1.00 0.00 C ATOM 150 CE LYS A 9 2.923 16.773 -17.946 1.00 0.50 C ATOM 151 NZ LYS A 9 3.461 17.943 -17.222 1.00 -0.85 N ATOM 0 H LYS A 9 1.933 12.772 -12.597 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.871 15.594 -13.558 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.221 13.419 -14.832 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.713 13.626 -15.699 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.195 16.165 -15.160 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.029 15.042 -16.215 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.845 14.915 -17.605 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.256 16.260 -16.648 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.744 16.247 -18.433 1.00 0.50 H new ATOM 0 HE3 LYS A 9 2.253 17.118 -18.734 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 3.870 18.615 -17.903 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 2.694 18.408 -16.695 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 4.198 17.631 -16.558 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.189 13.008 -14.003 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.611 12.699 -13.957 1.00 0.36 C ATOM 167 C CYS A 10 -2.025 12.082 -12.636 1.00 0.57 C ATOM 168 O CYS A 10 -3.202 11.804 -12.472 1.00 -0.57 O ATOM 169 CB CYS A 10 -1.925 11.749 -15.130 1.00 0.05 C ATOM 170 SG CYS A 10 -1.139 10.151 -14.894 1.00 -1.05 S ATOM 0 H CYS A 10 0.420 12.215 -14.204 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.181 13.624 -14.047 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.004 11.618 -15.218 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.581 12.193 -16.064 1.00 0.05 H new ATOM 175 N CYS A 11 -1.101 11.854 -11.673 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.478 11.250 -10.398 1.00 0.36 C ATOM 177 C CYS A 11 -2.008 9.843 -10.532 1.00 0.57 C ATOM 178 O CYS A 11 -2.663 9.354 -9.626 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.476 12.177 -9.661 1.00 0.23 C ATOM 180 SG CYS A 11 -2.270 12.056 -7.853 1.00 -0.41 S ATOM 0 H CYS A 11 -0.110 12.078 -11.763 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.572 11.152 -9.801 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.323 13.208 -9.980 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.497 11.908 -9.933 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.119 12.846 -7.266 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.729 9.170 -11.665 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.261 7.840 -11.896 1.00 0.36 C ATOM 188 C LEU A 12 -1.338 6.872 -11.193 1.00 0.57 C ATOM 189 O LEU A 12 -0.145 6.862 -11.462 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.287 7.519 -13.412 1.00 0.00 C ATOM 191 CG LEU A 12 -2.961 6.153 -13.747 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.474 6.303 -14.094 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.179 5.368 -14.844 1.00 0.00 C ATOM 0 H LEU A 12 -1.144 9.532 -12.418 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.282 7.767 -11.520 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.818 8.315 -13.935 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.265 7.514 -13.792 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.914 5.554 -12.838 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.895 5.323 -14.319 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.001 6.737 -13.244 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.586 6.954 -14.961 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.684 4.423 -15.045 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.140 5.961 -15.758 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.165 5.170 -14.497 1.00 0.00 H new ATOM 205 N ASN A 13 -1.895 6.057 -10.279 1.00 -0.73 N ATOM 206 CA ASN A 13 -1.097 5.046 -9.600 1.00 0.36 C ATOM 207 C ASN A 13 -0.617 3.987 -10.559 1.00 0.57 C ATOM 208 O ASN A 13 -1.358 3.660 -11.472 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.865 4.442 -8.397 1.00 0.06 C ATOM 210 CG ASN A 13 -1.586 2.978 -8.243 1.00 0.57 C ATOM 211 OD1 ASN A 13 -2.313 2.177 -8.806 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.555 2.580 -7.485 1.00 -0.80 N ATOM 0 H ASN A 13 -2.877 6.084 -10.004 1.00 -0.73 H new ATOM 0 HA ASN A 13 -0.208 5.534 -9.200 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.581 4.965 -7.484 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.935 4.597 -8.533 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.362 1.585 -7.368 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 0.037 3.272 -7.025 1.00 -0.80 H new ATOM 219 N ASN A 14 0.609 3.443 -10.368 1.00 -0.73 N ATOM 220 CA ASN A 14 1.089 2.400 -11.259 1.00 0.36 C ATOM 221 C ASN A 14 1.991 1.430 -10.535 1.00 0.57 C ATOM 222 O ASN A 14 2.863 1.877 -9.805 1.00 -0.57 O ATOM 223 CB ASN A 14 1.943 3.015 -12.384 1.00 0.06 C ATOM 224 CG ASN A 14 1.082 3.698 -13.407 1.00 0.57 C ATOM 225 OD1 ASN A 14 0.426 3.011 -14.176 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.080 5.043 -13.444 1.00 -0.80 N ATOM 0 H ASN A 14 1.254 3.709 -9.624 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.207 1.891 -11.648 1.00 0.36 H new ATOM 0 HB2 ASN A 14 2.646 3.732 -11.960 1.00 0.06 H new ATOM 0 HB3 ASN A 14 2.533 2.235 -12.864 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.513 5.533 -14.136 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.645 5.572 -12.780 1.00 -0.80 H new ATOM 233 N PHE A 15 1.786 0.109 -10.748 1.00 -0.73 N ATOM 234 CA PHE A 15 2.606 -0.886 -10.073 1.00 0.36 C ATOM 235 C PHE A 15 4.077 -0.556 -10.147 1.00 0.57 C ATOM 236 O PHE A 15 4.540 -0.024 -11.142 1.00 -0.57 O ATOM 237 CB PHE A 15 2.378 -2.342 -10.574 1.00 0.14 C ATOM 238 CG PHE A 15 1.715 -3.200 -9.490 1.00 -0.14 C ATOM 239 CD1 PHE A 15 0.323 -3.210 -9.354 1.00 -0.15 C ATOM 240 CD2 PHE A 15 2.493 -3.983 -8.631 1.00 -0.15 C ATOM 241 CE1 PHE A 15 -0.286 -4.036 -8.407 1.00 -0.15 C ATOM 242 CE2 PHE A 15 1.884 -4.813 -7.689 1.00 -0.15 C ATOM 243 CZ PHE A 15 0.493 -4.843 -7.576 1.00 -0.15 C ATOM 0 H PHE A 15 1.073 -0.272 -11.370 1.00 -0.73 H new ATOM 0 HA PHE A 15 2.277 -0.845 -9.035 1.00 0.36 H new ATOM 0 HB2 PHE A 15 1.752 -2.329 -11.466 1.00 0.14 H new ATOM 0 HB3 PHE A 15 3.332 -2.785 -10.860 1.00 0.14 H new ATOM 0 HD1 PHE A 15 -0.283 -2.576 -9.984 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 3.570 -3.945 -8.697 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -1.362 -4.051 -8.317 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 2.490 -5.434 -7.046 1.00 -0.15 H new ATOM 0 HZ PHE A 15 0.022 -5.488 -6.849 1.00 -0.15 H new ATOM 253 N ARG A 16 4.834 -0.896 -9.086 1.00 -0.73 N ATOM 254 CA ARG A 16 6.261 -0.579 -9.076 1.00 0.36 C ATOM 255 C ARG A 16 6.973 -1.270 -10.208 1.00 0.57 C ATOM 256 O ARG A 16 7.951 -0.757 -10.725 1.00 -0.57 O ATOM 257 CB ARG A 16 6.934 -0.987 -7.741 1.00 0.00 C ATOM 258 CG ARG A 16 7.679 0.148 -7.007 1.00 0.00 C ATOM 259 CD ARG A 16 9.046 0.493 -7.634 1.00 0.33 C ATOM 260 NE ARG A 16 9.524 1.716 -6.996 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.091 1.775 -5.811 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.308 0.734 -5.048 1.00 -0.97 N ATOM 263 NH2 ARG A 16 10.465 2.944 -5.351 1.00 -0.97 N ATOM 0 H ARG A 16 4.489 -1.374 -8.254 1.00 -0.73 H new ATOM 0 HA ARG A 16 6.340 0.502 -9.194 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.170 -1.388 -7.075 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.639 -1.794 -7.940 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.053 1.041 -7.005 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.828 -0.139 -5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.754 -0.321 -7.482 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.950 0.634 -8.710 1.00 0.33 H new ATOM 0 HE ARG A 16 9.410 2.591 -7.508 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.032 -0.196 -5.363 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 10.753 0.853 -4.138 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 10.314 3.784 -5.910 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 10.907 3.014 -4.434 1.00 -0.97 H new ATOM 277 N LYS A 17 6.463 -2.452 -10.593 1.00 -0.73 N ATOM 278 CA LYS A 17 6.992 -3.147 -11.761 1.00 0.36 C ATOM 279 C LYS A 17 7.163 -2.191 -12.923 1.00 0.57 C ATOM 280 O LYS A 17 8.085 -2.336 -13.710 1.00 -0.57 O ATOM 281 CB LYS A 17 5.994 -4.269 -12.177 1.00 0.00 C ATOM 282 CG LYS A 17 6.695 -5.582 -12.598 1.00 0.00 C ATOM 283 CD LYS A 17 7.575 -5.406 -13.860 1.00 0.00 C ATOM 284 CE LYS A 17 7.510 -6.650 -14.784 1.00 0.50 C ATOM 285 NZ LYS A 17 6.409 -6.519 -15.763 1.00 -0.85 N ATOM 0 H LYS A 17 5.699 -2.933 -10.118 1.00 -0.73 H new ATOM 0 HA LYS A 17 7.964 -3.570 -11.506 1.00 0.36 H new ATOM 0 HB2 LYS A 17 5.321 -4.475 -11.345 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.379 -3.912 -13.003 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.313 -5.940 -11.775 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.942 -6.347 -12.788 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.247 -4.525 -14.412 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.608 -5.228 -13.561 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.458 -6.769 -15.309 1.00 0.50 H new ATOM 0 HE3 LYS A 17 7.364 -7.548 -14.183 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 6.383 -7.362 -16.371 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 5.504 -6.429 -15.258 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 6.564 -5.674 -16.349 1.00 -0.85 H new ATOM 299 N ARG A 18 6.257 -1.201 -13.052 1.00 -0.73 N ATOM 300 CA ARG A 18 6.316 -0.300 -14.195 1.00 0.36 C ATOM 301 C ARG A 18 7.497 0.635 -14.048 1.00 0.57 C ATOM 302 O ARG A 18 8.019 0.799 -12.958 1.00 -0.57 O ATOM 303 CB ARG A 18 5.030 0.568 -14.284 1.00 0.00 C ATOM 304 CG ARG A 18 4.398 0.763 -15.693 1.00 0.00 C ATOM 305 CD ARG A 18 3.253 -0.242 -16.003 1.00 0.33 C ATOM 306 NE ARG A 18 2.101 -0.066 -15.112 1.00 -0.84 N ATOM 307 CZ ARG A 18 0.906 -0.565 -15.305 1.00 1.20 C ATOM 308 NH1 ARG A 18 0.596 -1.304 -16.336 1.00 -0.97 N ATOM 309 NH2 ARG A 18 -0.025 -0.310 -14.418 1.00 -0.97 N ATOM 0 H ARG A 18 5.500 -1.016 -12.394 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.412 -0.908 -15.094 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.276 0.122 -13.635 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.259 1.553 -13.877 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.010 1.779 -15.771 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.176 0.660 -16.449 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.932 -0.116 -17.037 1.00 0.33 H new ATOM 0 HD3 ARG A 18 3.631 -1.260 -15.908 1.00 0.33 H new ATOM 0 HE ARG A 18 2.243 0.493 -14.271 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 1.302 -1.518 -17.041 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 -0.352 -1.667 -16.437 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.191 0.264 -13.603 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 -0.965 -0.686 -14.543 1.00 -0.97 H new ATOM 323 N LEU A 19 7.886 1.271 -15.170 1.00 -0.73 N ATOM 324 CA LEU A 19 8.966 2.252 -15.180 1.00 0.36 C ATOM 325 C LEU A 19 8.439 3.640 -15.478 1.00 0.57 C ATOM 326 O LEU A 19 9.023 4.578 -14.962 1.00 -0.57 O ATOM 327 CB LEU A 19 10.090 1.870 -16.185 1.00 0.00 C ATOM 328 CG LEU A 19 9.586 1.442 -17.600 1.00 0.00 C ATOM 329 CD1 LEU A 19 10.513 1.922 -18.749 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.440 -0.102 -17.708 1.00 0.00 C ATOM 0 H LEU A 19 7.459 1.115 -16.083 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.403 2.254 -14.181 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.763 2.720 -16.296 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.675 1.054 -15.761 1.00 0.00 H new ATOM 0 HG LEU A 19 8.615 1.924 -17.713 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.107 1.592 -19.706 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.574 3.010 -18.736 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.509 1.501 -18.613 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.087 -0.365 -18.705 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.407 -0.572 -17.529 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.723 -0.452 -16.966 1.00 0.00 H new ATOM 342 N LYS A 20 7.368 3.827 -16.287 1.00 -0.73 N ATOM 343 CA LYS A 20 6.929 5.171 -16.626 1.00 0.36 C ATOM 344 C LYS A 20 5.432 5.136 -16.725 1.00 0.57 C ATOM 345 O LYS A 20 4.885 4.079 -17.001 1.00 -0.57 O ATOM 346 CB LYS A 20 7.483 5.629 -18.001 1.00 0.00 C ATOM 347 CG LYS A 20 9.014 5.428 -18.071 1.00 0.00 C ATOM 348 CD LYS A 20 9.654 5.790 -19.440 1.00 0.00 C ATOM 349 CE LYS A 20 10.110 7.265 -19.572 1.00 0.50 C ATOM 350 NZ LYS A 20 9.053 8.202 -20.023 1.00 -0.85 N ATOM 0 H LYS A 20 6.815 3.076 -16.700 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.288 5.863 -15.864 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.001 5.064 -18.799 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.242 6.679 -18.164 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.482 6.033 -17.295 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.241 4.387 -17.843 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.514 5.142 -19.606 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.935 5.574 -20.230 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.488 7.602 -18.607 1.00 0.50 H new ATOM 0 HE3 LYS A 20 10.942 7.312 -20.274 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 9.289 8.562 -20.970 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 8.141 7.704 -20.060 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 8.987 8.998 -19.357 1.00 -0.85 H new ATOM 364 N CYS A 21 4.767 6.278 -16.489 1.00 -0.73 N ATOM 365 CA CYS A 21 3.319 6.265 -16.508 1.00 0.36 C ATOM 366 C CYS A 21 2.813 5.880 -17.870 1.00 0.57 C ATOM 367 O CYS A 21 3.239 6.467 -18.850 1.00 -0.57 O ATOM 368 CB CYS A 21 2.802 7.652 -16.092 1.00 0.05 C ATOM 369 SG CYS A 21 1.007 7.506 -15.892 1.00 -1.05 S ATOM 0 H CYS A 21 5.198 7.181 -16.292 1.00 -0.73 H new ATOM 0 HA CYS A 21 2.948 5.522 -15.802 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.269 7.975 -15.162 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.047 8.398 -16.848 1.00 0.05 H new ATOM 374 N PHE A 22 1.899 4.890 -17.942 1.00 -0.73 N ATOM 375 CA PHE A 22 1.375 4.472 -19.233 1.00 0.36 C ATOM 376 C PHE A 22 0.329 5.451 -19.725 1.00 0.57 C ATOM 377 O PHE A 22 0.046 5.476 -20.912 1.00 -0.57 O ATOM 378 CB PHE A 22 0.774 3.056 -19.043 1.00 0.14 C ATOM 379 CG PHE A 22 0.777 2.288 -20.364 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.917 1.573 -20.744 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.351 2.287 -21.188 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.923 0.843 -21.934 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.344 1.557 -22.378 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.791 0.833 -22.750 1.00 -0.15 C ATOM 0 H PHE A 22 1.525 4.385 -17.139 1.00 -0.73 H new ATOM 0 HA PHE A 22 2.163 4.450 -19.985 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.349 2.508 -18.297 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.245 3.136 -18.665 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.795 1.586 -20.115 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.228 2.850 -20.905 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.803 0.287 -22.223 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.218 1.552 -23.012 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.793 0.266 -23.669 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.263 6.264 -18.821 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.287 7.226 -19.210 1.00 0.36 C ATOM 396 C ARG A 23 -0.674 8.406 -19.933 1.00 0.57 C ATOM 397 O ARG A 23 -0.991 8.596 -21.096 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.065 7.713 -17.952 1.00 0.00 C ATOM 399 CG ARG A 23 -3.455 8.304 -18.298 1.00 0.00 C ATOM 400 CD ARG A 23 -3.995 9.302 -17.228 1.00 0.33 C ATOM 401 NE ARG A 23 -5.149 8.841 -16.454 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.860 9.609 -15.657 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.682 10.901 -15.533 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.808 9.061 -14.939 1.00 -0.97 N ATOM 0 H ARG A 23 -0.042 6.264 -17.825 1.00 -0.73 H new ATOM 0 HA ARG A 23 -1.980 6.733 -19.891 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.191 6.878 -17.263 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.473 8.467 -17.434 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.394 8.814 -19.260 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.168 7.488 -18.414 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.186 9.536 -16.535 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.265 10.232 -17.729 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.419 7.861 -16.538 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -4.956 11.370 -16.074 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.270 11.438 -14.895 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -6.982 8.058 -15.005 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -7.372 9.637 -14.314 1.00 -0.97 H new ATOM 418 N CYS A 24 0.192 9.218 -19.281 1.00 -0.73 N ATOM 419 CA CYS A 24 0.782 10.362 -19.968 1.00 0.36 C ATOM 420 C CYS A 24 2.024 9.921 -20.709 1.00 0.57 C ATOM 421 O CYS A 24 2.430 10.640 -21.610 1.00 -0.57 O ATOM 422 CB CYS A 24 1.038 11.561 -19.012 1.00 0.05 C ATOM 423 SG CYS A 24 2.252 11.263 -17.708 1.00 -1.05 S ATOM 0 H CYS A 24 0.483 9.098 -18.311 1.00 -0.73 H new ATOM 0 HA CYS A 24 0.067 10.736 -20.700 1.00 0.36 H new ATOM 0 HB2 CYS A 24 1.369 12.413 -19.605 1.00 0.05 H new ATOM 0 HB3 CYS A 24 0.093 11.843 -18.548 1.00 0.05 H new ATOM 428 N GLY A 25 2.646 8.765 -20.369 1.00 -0.73 N ATOM 429 CA GLY A 25 3.880 8.359 -21.037 1.00 0.36 C ATOM 430 C GLY A 25 5.108 8.847 -20.298 1.00 0.57 C ATOM 431 O GLY A 25 6.212 8.421 -20.610 1.00 -0.57 O ATOM 0 H GLY A 25 2.314 8.120 -19.652 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.911 7.272 -21.114 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.888 8.751 -22.054 1.00 0.36 H new ATOM 435 N ALA A 26 4.941 9.762 -19.321 1.00 -0.73 N ATOM 436 CA ALA A 26 6.076 10.383 -18.665 1.00 0.36 C ATOM 437 C ALA A 26 6.575 9.494 -17.556 1.00 0.57 C ATOM 438 O ALA A 26 5.852 8.642 -17.065 1.00 -0.57 O ATOM 439 CB ALA A 26 5.726 11.776 -18.078 1.00 0.00 C ATOM 0 H ALA A 26 4.032 10.076 -18.981 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.849 10.521 -19.421 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.608 12.200 -17.597 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.397 12.437 -18.880 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.927 11.671 -17.344 1.00 0.00 H new ATOM 445 N ASP A 27 7.845 9.699 -17.163 1.00 -0.73 N ATOM 446 CA ASP A 27 8.430 8.866 -16.126 1.00 0.36 C ATOM 447 C ASP A 27 7.795 9.149 -14.788 1.00 0.57 C ATOM 448 O ASP A 27 7.337 10.257 -14.559 1.00 -0.57 O ATOM 449 CB ASP A 27 9.968 9.029 -16.030 1.00 -0.11 C ATOM 450 CG ASP A 27 10.624 7.771 -15.537 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.243 7.320 -14.430 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.513 7.230 -16.248 1.00 -0.90 O ATOM 0 H ASP A 27 8.462 10.417 -17.542 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.229 7.832 -16.407 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.369 9.290 -17.009 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.207 9.853 -15.357 1.00 -0.11 H new ATOM 457 N LYS A 28 7.786 8.158 -13.877 1.00 -0.73 N ATOM 458 CA LYS A 28 7.300 8.405 -12.524 1.00 0.36 C ATOM 459 C LYS A 28 8.102 9.481 -11.830 1.00 0.57 C ATOM 460 O LYS A 28 7.590 10.058 -10.883 1.00 -0.57 O ATOM 461 CB LYS A 28 7.363 7.101 -11.690 1.00 0.00 C ATOM 462 CG LYS A 28 8.781 6.469 -11.634 1.00 0.00 C ATOM 463 CD LYS A 28 9.410 6.476 -10.230 1.00 0.00 C ATOM 464 CE LYS A 28 8.960 5.254 -9.413 1.00 0.50 C ATOM 465 NZ LYS A 28 9.601 5.306 -8.084 1.00 -0.85 N ATOM 0 H LYS A 28 8.103 7.205 -14.054 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.268 8.746 -12.604 1.00 0.36 H new ATOM 0 HB2 LYS A 28 7.028 7.312 -10.675 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.667 6.376 -12.111 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.724 5.441 -11.991 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.436 7.009 -12.318 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.497 6.479 -10.316 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.129 7.390 -9.707 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.875 5.249 -9.308 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.235 4.334 -9.928 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.178 4.585 -7.466 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.620 5.123 -8.183 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 9.457 6.247 -7.666 1.00 -0.85 H new ATOM 479 N PHE A 29 9.345 9.759 -12.279 1.00 -0.73 N ATOM 480 CA PHE A 29 10.157 10.807 -11.672 1.00 0.36 C ATOM 481 C PHE A 29 10.373 11.940 -12.648 1.00 0.57 C ATOM 482 O PHE A 29 11.373 12.628 -12.530 1.00 -0.57 O ATOM 483 CB PHE A 29 11.498 10.158 -11.221 1.00 0.14 C ATOM 484 CG PHE A 29 11.750 10.353 -9.722 1.00 -0.14 C ATOM 485 CD1 PHE A 29 10.800 9.903 -8.801 1.00 -0.15 C ATOM 486 CD2 PHE A 29 12.918 10.964 -9.260 1.00 -0.15 C ATOM 487 CE1 PHE A 29 11.037 10.001 -7.431 1.00 -0.15 C ATOM 488 CE2 PHE A 29 13.149 11.083 -7.888 1.00 -0.15 C ATOM 489 CZ PHE A 29 12.214 10.595 -6.972 1.00 -0.15 C ATOM 0 H PHE A 29 9.795 9.271 -13.053 1.00 -0.73 H new ATOM 0 HA PHE A 29 9.655 11.239 -10.806 1.00 0.36 H new ATOM 0 HB2 PHE A 29 11.481 9.093 -11.451 1.00 0.14 H new ATOM 0 HB3 PHE A 29 12.321 10.594 -11.787 1.00 0.14 H new ATOM 0 HD1 PHE A 29 9.873 9.475 -9.154 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 13.643 11.345 -9.964 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 10.313 9.619 -6.727 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 14.054 11.554 -7.534 1.00 -0.15 H new ATOM 0 HZ PHE A 29 12.401 10.677 -5.912 1.00 -0.15 H new ATOM 499 N ASP A 30 9.449 12.160 -13.608 1.00 -0.73 N ATOM 500 CA ASP A 30 9.634 13.230 -14.583 1.00 0.36 C ATOM 501 C ASP A 30 8.374 14.056 -14.610 1.00 0.57 C ATOM 502 O ASP A 30 7.299 13.489 -14.492 1.00 -0.57 O ATOM 503 CB ASP A 30 9.845 12.614 -15.977 1.00 -0.11 C ATOM 504 CG ASP A 30 9.806 13.648 -17.065 1.00 0.91 C ATOM 505 OD1 ASP A 30 10.630 14.598 -17.008 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.958 13.507 -17.988 1.00 -0.90 O ATOM 0 H ASP A 30 8.591 11.620 -13.719 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.496 13.841 -14.316 1.00 0.36 H new ATOM 0 HB2 ASP A 30 10.805 12.098 -16.003 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 9.075 11.865 -16.162 1.00 -0.11 H new HETATM 511 N NH2 A 31 8.459 15.392 -14.750 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.316 10.072 -15.640 1.00 2.00 ZN