USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 253 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.277 X(o=-0.28,f=-0.28) USER MOD Single : A 14 ASN : amide:sc= 0.718 K(o=0.72,f=-5.2!) 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 -1.086 -4.726 -1.643 1.00 0.57 C HETATM 2 O ACE A 0 -0.362 -5.692 -1.468 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -2.325 -4.579 -0.806 1.00 0.06 C HETATM 0 H1 ACE A 0 -2.274 -3.648 -0.241 1.00 0.06 H new HETATM 0 H2 ACE A 0 -3.202 -4.563 -1.453 1.00 0.06 H new HETATM 0 H3 ACE A 0 -2.399 -5.419 -0.115 1.00 0.06 H new ATOM 7 N LYS A 1 -0.846 -3.769 -2.565 1.00 -0.73 N ATOM 8 CA LYS A 1 0.292 -3.890 -3.466 1.00 0.36 C ATOM 9 C LYS A 1 1.385 -3.002 -2.934 1.00 0.57 C ATOM 10 O LYS A 1 1.341 -1.799 -3.134 1.00 -0.57 O ATOM 11 CB LYS A 1 -0.167 -3.504 -4.895 1.00 0.00 C ATOM 12 CG LYS A 1 0.521 -4.341 -6.014 1.00 0.00 C ATOM 13 CD LYS A 1 -0.436 -4.498 -7.223 1.00 0.00 C ATOM 14 CE LYS A 1 -0.656 -3.157 -7.976 1.00 0.50 C ATOM 15 NZ LYS A 1 -2.024 -2.978 -8.520 1.00 -0.85 N ATOM 0 H LYS A 1 -1.414 -2.932 -2.694 1.00 -0.73 H new ATOM 0 HA LYS A 1 0.680 -4.907 -3.521 1.00 0.36 H new ATOM 0 HB2 LYS A 1 -1.247 -3.632 -4.968 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.041 -2.447 -5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.443 -3.852 -6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.797 -5.322 -5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.029 -5.237 -7.913 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.396 -4.880 -6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.437 -2.333 -7.297 1.00 0.50 H new ATOM 0 HE3 LYS A 1 0.059 -3.093 -8.796 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 -2.087 -2.061 -9.006 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 -2.232 -3.742 -9.194 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 -2.713 -3.005 -7.742 1.00 -0.85 H new ATOM 29 N PHE A 2 2.381 -3.579 -2.234 1.00 -0.73 N ATOM 30 CA PHE A 2 3.466 -2.764 -1.711 1.00 0.36 C ATOM 31 C PHE A 2 4.579 -2.706 -2.729 1.00 0.57 C ATOM 32 O PHE A 2 5.714 -2.974 -2.370 1.00 -0.57 O ATOM 33 CB PHE A 2 3.901 -3.396 -0.364 1.00 0.14 C ATOM 34 CG PHE A 2 4.801 -2.458 0.442 1.00 -0.14 C ATOM 35 CD1 PHE A 2 4.257 -1.307 1.019 1.00 -0.15 C ATOM 36 CD2 PHE A 2 6.158 -2.743 0.617 1.00 -0.15 C ATOM 37 CE1 PHE A 2 5.062 -0.445 1.764 1.00 -0.15 C ATOM 38 CE2 PHE A 2 6.962 -1.888 1.375 1.00 -0.15 C ATOM 39 CZ PHE A 2 6.415 -0.738 1.948 1.00 -0.15 C ATOM 0 H PHE A 2 2.447 -4.576 -2.028 1.00 -0.73 H new ATOM 0 HA PHE A 2 3.164 -1.733 -1.528 1.00 0.36 H new ATOM 0 HB2 PHE A 2 3.017 -3.644 0.223 1.00 0.14 H new ATOM 0 HB3 PHE A 2 4.429 -4.330 -0.555 1.00 0.14 H new ATOM 0 HD1 PHE A 2 3.209 -1.084 0.887 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 6.586 -3.626 0.165 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 4.639 0.449 2.198 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 8.008 -2.117 1.518 1.00 -0.15 H new ATOM 0 HZ PHE A 2 7.037 -0.076 2.532 1.00 -0.15 H new ATOM 49 N GLU A 3 4.288 -2.366 -4.006 1.00 -0.73 N ATOM 50 CA GLU A 3 5.347 -2.350 -5.009 1.00 0.36 C ATOM 51 C GLU A 3 4.896 -1.493 -6.174 1.00 0.57 C ATOM 52 O GLU A 3 4.768 -1.974 -7.289 1.00 -0.57 O ATOM 53 CB GLU A 3 5.699 -3.814 -5.400 1.00 0.00 C ATOM 54 CG GLU A 3 6.921 -3.885 -6.350 1.00 -0.11 C ATOM 55 CD GLU A 3 7.902 -4.979 -6.045 1.00 0.91 C ATOM 56 OE1 GLU A 3 8.643 -4.833 -5.036 1.00 -0.90 O ATOM 57 OE2 GLU A 3 7.961 -5.968 -6.824 1.00 -0.90 O ATOM 0 H GLU A 3 3.361 -2.110 -4.346 1.00 -0.73 H new ATOM 0 HA GLU A 3 6.265 -1.905 -4.626 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.907 -4.390 -4.498 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.838 -4.277 -5.882 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.561 -4.015 -7.371 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.444 -2.929 -6.316 1.00 -0.11 H new ATOM 64 N ASP A 4 4.630 -0.191 -5.915 1.00 -0.73 N ATOM 65 CA ASP A 4 4.078 0.674 -6.955 1.00 0.36 C ATOM 66 C ASP A 4 4.439 2.106 -6.663 1.00 0.57 C ATOM 67 O ASP A 4 5.051 2.347 -5.636 1.00 -0.57 O ATOM 68 CB ASP A 4 2.540 0.513 -7.038 1.00 -0.11 C ATOM 69 CG ASP A 4 2.139 -0.934 -6.973 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.197 -1.521 -5.858 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.756 -1.496 -8.033 1.00 -0.90 O ATOM 0 H ASP A 4 4.788 0.264 -5.016 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.502 0.386 -7.917 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.070 1.060 -6.221 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.176 0.952 -7.967 1.00 -0.11 H new ATOM 76 N TRP A 5 4.080 3.059 -7.550 1.00 -0.73 N ATOM 77 CA TRP A 5 4.394 4.459 -7.290 1.00 0.36 C ATOM 78 C TRP A 5 3.373 5.347 -7.949 1.00 0.57 C ATOM 79 O TRP A 5 2.687 4.870 -8.838 1.00 -0.57 O ATOM 80 CB TRP A 5 5.793 4.798 -7.846 1.00 0.18 C ATOM 81 CG TRP A 5 5.910 4.361 -9.279 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.375 3.181 -9.708 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.547 5.137 -10.511 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.373 3.137 -11.017 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.914 4.294 -11.542 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.987 6.392 -10.738 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.802 4.678 -12.872 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.835 6.771 -12.072 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.276 5.953 -13.115 1.00 -0.15 C ATOM 0 H TRP A 5 3.587 2.881 -8.425 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.380 4.625 -6.213 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.970 5.871 -7.771 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.558 4.306 -7.246 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.705 2.378 -9.065 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.678 2.334 -11.568 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.687 7.037 -9.925 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 6.105 4.026 -13.678 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.367 7.716 -12.303 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 5.210 6.312 -14.131 1.00 -0.15 H new ATOM 100 N LEU A 6 3.276 6.627 -7.518 1.00 -0.73 N ATOM 101 CA LEU A 6 2.278 7.535 -8.073 1.00 0.36 C ATOM 102 C LEU A 6 2.902 8.547 -8.994 1.00 0.57 C ATOM 103 O LEU A 6 3.973 9.040 -8.683 1.00 -0.57 O ATOM 104 CB LEU A 6 1.521 8.348 -6.998 1.00 0.00 C ATOM 105 CG LEU A 6 0.432 7.535 -6.242 1.00 0.00 C ATOM 106 CD1 LEU A 6 0.962 6.986 -4.891 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.832 8.413 -6.049 1.00 0.00 C ATOM 0 H LEU A 6 3.872 7.037 -6.799 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.585 6.879 -8.600 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.240 8.733 -6.275 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.053 9.210 -7.472 1.00 0.00 H new ATOM 0 HG LEU A 6 0.164 6.666 -6.843 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.173 6.424 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.814 6.331 -5.073 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.272 7.817 -4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.594 7.842 -5.519 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.574 9.299 -5.469 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.217 8.716 -7.023 1.00 0.00 H new ATOM 119 N CYS A 7 2.241 8.864 -10.129 1.00 -0.73 N ATOM 120 CA CYS A 7 2.837 9.818 -11.045 1.00 0.36 C ATOM 121 C CYS A 7 2.652 11.226 -10.544 1.00 0.57 C ATOM 122 O CYS A 7 1.666 11.487 -9.872 1.00 -0.57 O ATOM 123 CB CYS A 7 2.207 9.681 -12.449 1.00 0.05 C ATOM 124 SG CYS A 7 3.094 10.789 -13.586 1.00 -1.05 S ATOM 0 H CYS A 7 1.337 8.485 -10.411 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.904 9.604 -11.108 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.273 8.650 -12.796 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.148 9.939 -12.417 1.00 0.05 H new ATOM 129 N ASN A 8 3.586 12.141 -10.890 1.00 -0.73 N ATOM 130 CA ASN A 8 3.482 13.535 -10.470 1.00 0.36 C ATOM 131 C ASN A 8 2.853 14.368 -11.569 1.00 0.57 C ATOM 132 O ASN A 8 3.167 15.542 -11.693 1.00 -0.57 O ATOM 133 CB ASN A 8 4.902 14.045 -10.078 1.00 0.06 C ATOM 134 CG ASN A 8 4.919 14.566 -8.663 1.00 0.57 C ATOM 135 OD1 ASN A 8 4.208 15.516 -8.375 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.715 13.981 -7.744 1.00 -0.80 N ATOM 0 H ASN A 8 4.409 11.930 -11.454 1.00 -0.73 H new ATOM 0 HA ASN A 8 2.833 13.625 -9.599 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.624 13.235 -10.179 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.211 14.834 -10.763 1.00 0.06 H new ATOM 0 HD21 ASN A 8 5.731 14.331 -6.786 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 6.301 13.188 -8.007 1.00 -0.80 H new ATOM 143 N LYS A 9 1.955 13.775 -12.385 1.00 -0.73 N ATOM 144 CA LYS A 9 1.355 14.492 -13.507 1.00 0.36 C ATOM 145 C LYS A 9 -0.104 14.113 -13.637 1.00 0.57 C ATOM 146 O LYS A 9 -0.933 15.007 -13.587 1.00 -0.57 O ATOM 147 CB LYS A 9 2.161 14.173 -14.795 1.00 0.00 C ATOM 148 CG LYS A 9 2.235 15.359 -15.802 1.00 0.00 C ATOM 149 CD LYS A 9 3.705 15.603 -16.226 1.00 0.00 C ATOM 150 CE LYS A 9 3.842 16.762 -17.246 1.00 0.50 C ATOM 151 NZ LYS A 9 3.688 18.108 -16.643 1.00 -0.85 N ATOM 0 H LYS A 9 1.639 12.811 -12.281 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.394 15.568 -13.340 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.174 13.882 -14.516 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.709 13.315 -15.292 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.626 15.140 -16.679 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.825 16.260 -15.346 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.302 15.828 -15.342 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.111 14.690 -16.661 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.819 16.698 -17.726 1.00 0.50 H new ATOM 0 HE3 LYS A 9 3.093 16.636 -18.028 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 3.791 18.833 -17.381 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 2.747 18.188 -16.208 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 4.418 18.248 -15.916 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.444 12.811 -13.782 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.846 12.402 -13.753 1.00 0.36 C ATOM 167 C CYS A 10 -2.229 11.819 -12.410 1.00 0.57 C ATOM 168 O CYS A 10 -3.386 11.465 -12.247 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.122 11.373 -14.871 1.00 0.05 C ATOM 170 SG CYS A 10 -1.232 9.849 -14.498 1.00 -1.05 S ATOM 0 H CYS A 10 0.223 12.051 -13.916 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.454 13.291 -13.919 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.191 11.176 -14.946 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.803 11.769 -15.835 1.00 0.05 H new ATOM 175 N CYS A 11 -1.314 11.703 -11.418 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.711 11.186 -10.113 1.00 0.36 C ATOM 177 C CYS A 11 -2.108 9.727 -10.176 1.00 0.57 C ATOM 178 O CYS A 11 -2.801 9.268 -9.283 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.828 12.093 -9.521 1.00 0.23 C ATOM 180 SG CYS A 11 -2.383 12.721 -7.868 1.00 -0.41 S ATOM 0 H CYS A 11 -0.329 11.955 -11.503 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.854 11.218 -9.440 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.009 12.932 -10.192 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.759 11.529 -9.458 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.343 13.473 -7.417 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.679 8.974 -11.214 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.119 7.593 -11.372 1.00 0.36 C ATOM 188 C LEU A 12 -1.077 6.680 -10.775 1.00 0.57 C ATOM 189 O LEU A 12 0.104 6.964 -10.906 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.367 7.275 -12.867 1.00 0.00 C ATOM 191 CG LEU A 12 -3.060 5.923 -13.195 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.134 4.685 -13.055 1.00 0.00 C ATOM 193 CD2 LEU A 12 -4.427 5.725 -12.492 1.00 0.00 C ATOM 0 H LEU A 12 -1.039 9.303 -11.937 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.063 7.438 -10.849 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.973 8.077 -13.288 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.407 7.297 -13.382 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.286 6.001 -14.258 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.693 3.782 -13.301 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.288 4.785 -13.735 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.769 4.617 -12.030 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.844 4.758 -12.773 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.289 5.760 -11.411 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.111 6.517 -12.796 1.00 0.00 H new ATOM 205 N ASN A 13 -1.525 5.593 -10.110 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.611 4.683 -9.431 1.00 0.36 C ATOM 207 C ASN A 13 -0.088 3.645 -10.391 1.00 0.57 C ATOM 208 O ASN A 13 -0.893 2.869 -10.880 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.312 4.003 -8.225 1.00 0.06 C ATOM 210 CG ASN A 13 -0.442 4.021 -6.995 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.712 3.631 -7.069 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.965 4.463 -5.833 1.00 -0.80 N ATOM 0 H ASN A 13 -2.509 5.336 -10.036 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.233 5.262 -9.056 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.252 4.514 -8.014 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.560 2.973 -8.481 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.393 4.477 -4.989 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.933 4.784 -5.799 1.00 -0.80 H new ATOM 219 N ASN A 14 1.232 3.602 -10.678 1.00 -0.73 N ATOM 220 CA ASN A 14 1.751 2.648 -11.648 1.00 0.36 C ATOM 221 C ASN A 14 2.632 1.630 -10.987 1.00 0.57 C ATOM 222 O ASN A 14 3.236 1.927 -9.970 1.00 -0.57 O ATOM 223 CB ASN A 14 2.602 3.354 -12.717 1.00 0.06 C ATOM 224 CG ASN A 14 1.691 4.282 -13.463 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.137 3.886 -14.478 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.517 5.509 -12.939 1.00 -0.80 N ATOM 0 H ASN A 14 1.934 4.209 -10.255 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.885 2.167 -12.103 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.420 3.906 -12.255 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.050 2.627 -13.394 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.890 6.173 -13.393 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 2.012 5.775 -12.087 1.00 -0.80 H new ATOM 233 N PHE A 15 2.700 0.420 -11.580 1.00 -0.73 N ATOM 234 CA PHE A 15 3.448 -0.656 -10.950 1.00 0.36 C ATOM 235 C PHE A 15 4.901 -0.251 -10.858 1.00 0.57 C ATOM 236 O PHE A 15 5.389 0.499 -11.688 1.00 -0.57 O ATOM 237 CB PHE A 15 3.305 -2.011 -11.710 1.00 0.14 C ATOM 238 CG PHE A 15 3.145 -3.246 -10.801 1.00 -0.14 C ATOM 239 CD1 PHE A 15 4.201 -3.796 -10.064 1.00 -0.15 C ATOM 240 CD2 PHE A 15 1.899 -3.875 -10.715 1.00 -0.15 C ATOM 241 CE1 PHE A 15 4.019 -4.898 -9.231 1.00 -0.15 C ATOM 242 CE2 PHE A 15 1.740 -5.048 -9.975 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.774 -5.523 -9.169 1.00 -0.15 C ATOM 0 H PHE A 15 2.257 0.180 -12.467 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.036 -0.818 -9.954 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.442 -1.951 -12.373 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.183 -2.152 -12.341 1.00 0.14 H new ATOM 0 HD1 PHE A 15 5.183 -3.354 -10.143 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 1.049 -3.448 -11.227 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 4.840 -5.267 -8.635 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 0.809 -5.592 -10.027 1.00 -0.15 H new ATOM 0 HZ PHE A 15 2.613 -6.361 -8.507 1.00 -0.15 H new ATOM 253 N ARG A 16 5.637 -0.768 -9.860 1.00 -0.73 N ATOM 254 CA ARG A 16 7.082 -0.529 -9.801 1.00 0.36 C ATOM 255 C ARG A 16 7.843 -1.037 -10.994 1.00 0.57 C ATOM 256 O ARG A 16 8.945 -0.574 -11.239 1.00 -0.57 O ATOM 257 CB ARG A 16 7.709 -1.160 -8.536 1.00 0.00 C ATOM 258 CG ARG A 16 7.980 -0.121 -7.420 1.00 0.00 C ATOM 259 CD ARG A 16 9.165 0.800 -7.823 1.00 0.33 C ATOM 260 NE ARG A 16 10.083 1.080 -6.723 1.00 -0.84 N ATOM 261 CZ ARG A 16 11.295 1.549 -6.903 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.771 1.898 -8.075 1.00 -0.97 N ATOM 263 NH2 ARG A 16 12.072 1.684 -5.859 1.00 -0.97 N ATOM 0 H ARG A 16 5.264 -1.340 -9.102 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.171 0.557 -9.782 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.043 -1.933 -8.153 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.645 -1.650 -8.805 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.086 0.478 -7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.208 -0.632 -6.485 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.718 0.332 -8.638 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.770 1.741 -8.205 1.00 0.33 H new ATOM 0 HE ARG A 16 9.767 0.903 -5.769 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 11.189 1.811 -8.908 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 12.723 2.257 -8.153 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.731 1.427 -4.933 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 13.019 2.046 -5.971 1.00 -0.97 H new ATOM 277 N LYS A 17 7.265 -1.984 -11.747 1.00 -0.73 N ATOM 278 CA LYS A 17 7.919 -2.491 -12.929 1.00 0.36 C ATOM 279 C LYS A 17 7.671 -1.529 -14.068 1.00 0.57 C ATOM 280 O LYS A 17 8.265 -1.712 -15.118 1.00 -0.57 O ATOM 281 CB LYS A 17 7.283 -3.871 -13.262 1.00 0.00 C ATOM 282 CG LYS A 17 8.341 -4.817 -13.867 1.00 0.00 C ATOM 283 CD LYS A 17 9.216 -5.471 -12.755 1.00 0.00 C ATOM 284 CE LYS A 17 10.724 -5.471 -13.127 1.00 0.50 C ATOM 285 NZ LYS A 17 11.458 -6.627 -12.569 1.00 -0.85 N ATOM 0 H LYS A 17 6.355 -2.401 -11.549 1.00 -0.73 H new ATOM 0 HA LYS A 17 8.993 -2.596 -12.774 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.864 -4.313 -12.358 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.459 -3.740 -13.964 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.847 -5.595 -14.449 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.978 -4.261 -14.555 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.074 -4.933 -11.818 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.884 -6.496 -12.588 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.825 -5.474 -14.212 1.00 0.50 H new ATOM 0 HE3 LYS A 17 11.181 -4.549 -12.767 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 12.458 -6.572 -12.851 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 11.389 -6.614 -11.531 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 11.044 -7.509 -12.932 1.00 -0.85 H new ATOM 299 N ARG A 18 6.792 -0.511 -13.904 1.00 -0.73 N ATOM 300 CA ARG A 18 6.487 0.360 -15.022 1.00 0.36 C ATOM 301 C ARG A 18 7.642 1.331 -15.108 1.00 0.57 C ATOM 302 O ARG A 18 7.775 2.191 -14.251 1.00 -0.57 O ATOM 303 CB ARG A 18 5.123 1.107 -14.886 1.00 0.00 C ATOM 304 CG ARG A 18 4.139 0.882 -16.069 1.00 0.00 C ATOM 305 CD ARG A 18 2.991 -0.101 -15.694 1.00 0.33 C ATOM 306 NE ARG A 18 1.846 0.579 -15.076 1.00 -0.84 N ATOM 307 CZ ARG A 18 0.775 -0.030 -14.626 1.00 1.20 C ATOM 308 NH1 ARG A 18 0.652 -1.331 -14.605 1.00 -0.97 N ATOM 309 NH2 ARG A 18 -0.212 0.702 -14.172 1.00 -0.97 N ATOM 0 H ARG A 18 6.306 -0.292 -13.034 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.373 -0.230 -15.931 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.639 0.787 -13.963 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.317 2.175 -14.791 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.713 1.838 -16.373 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.686 0.490 -16.926 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.658 -0.624 -16.590 1.00 0.33 H new ATOM 0 HD3 ARG A 18 3.374 -0.857 -15.008 1.00 0.33 H new ATOM 0 HE ARG A 18 1.886 1.595 -14.991 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 1.410 -1.921 -14.949 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 -0.202 -1.757 -14.245 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 -0.136 1.719 -14.175 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 -1.057 0.255 -13.816 1.00 -0.97 H new ATOM 323 N LEU A 19 8.491 1.208 -16.147 1.00 -0.73 N ATOM 324 CA LEU A 19 9.551 2.184 -16.349 1.00 0.36 C ATOM 325 C LEU A 19 8.948 3.546 -16.545 1.00 0.57 C ATOM 326 O LEU A 19 9.642 4.516 -16.294 1.00 -0.57 O ATOM 327 CB LEU A 19 10.398 1.853 -17.607 1.00 0.00 C ATOM 328 CG LEU A 19 11.274 0.581 -17.402 1.00 0.00 C ATOM 329 CD1 LEU A 19 10.775 -0.638 -18.222 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.746 0.876 -17.787 1.00 0.00 C ATOM 0 H LEU A 19 8.457 0.458 -16.838 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.193 2.159 -15.468 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.737 1.704 -18.461 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.040 2.701 -17.845 1.00 0.00 H new ATOM 0 HG LEU A 19 11.197 0.324 -16.346 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.426 -1.492 -18.037 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.757 -0.886 -17.922 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.791 -0.393 -19.284 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.347 -0.021 -17.639 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.795 1.177 -18.833 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.132 1.679 -17.160 1.00 0.00 H new ATOM 342 N LYS A 20 7.677 3.655 -16.983 1.00 -0.73 N ATOM 343 CA LYS A 20 7.110 4.978 -17.165 1.00 0.36 C ATOM 344 C LYS A 20 5.633 4.939 -16.922 1.00 0.57 C ATOM 345 O LYS A 20 5.055 3.865 -16.935 1.00 -0.57 O ATOM 346 CB LYS A 20 7.420 5.514 -18.581 1.00 0.00 C ATOM 347 CG LYS A 20 6.716 4.656 -19.673 1.00 0.00 C ATOM 348 CD LYS A 20 7.669 4.305 -20.845 1.00 0.00 C ATOM 349 CE LYS A 20 7.152 3.085 -21.649 1.00 0.50 C ATOM 350 NZ LYS A 20 8.120 2.684 -22.690 1.00 -0.85 N ATOM 0 H LYS A 20 7.059 2.874 -17.205 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.564 5.657 -16.443 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.091 6.550 -18.661 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.497 5.507 -18.748 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.340 3.736 -19.224 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.853 5.198 -20.059 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.765 5.165 -21.508 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.664 4.090 -20.455 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.974 2.249 -20.973 1.00 0.50 H new ATOM 0 HE3 LYS A 20 6.196 3.330 -22.112 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 7.748 1.865 -23.213 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 8.270 3.476 -23.348 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 9.024 2.428 -22.244 1.00 -0.85 H new ATOM 364 N CYS A 21 5.027 6.112 -16.681 1.00 -0.73 N ATOM 365 CA CYS A 21 3.622 6.120 -16.334 1.00 0.36 C ATOM 366 C CYS A 21 2.818 5.497 -17.446 1.00 0.57 C ATOM 367 O CYS A 21 3.020 5.872 -18.590 1.00 -0.57 O ATOM 368 CB CYS A 21 3.189 7.573 -16.046 1.00 0.05 C ATOM 369 SG CYS A 21 1.524 7.466 -15.375 1.00 -1.05 S ATOM 0 H CYS A 21 5.477 7.027 -16.721 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.444 5.527 -15.437 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.866 8.049 -15.337 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.206 8.173 -16.956 1.00 0.05 H new ATOM 374 N PHE A 22 1.895 4.556 -17.144 1.00 -0.73 N ATOM 375 CA PHE A 22 1.097 3.939 -18.201 1.00 0.36 C ATOM 376 C PHE A 22 -0.172 4.705 -18.484 1.00 0.57 C ATOM 377 O PHE A 22 -1.020 4.199 -19.201 1.00 -0.57 O ATOM 378 CB PHE A 22 0.733 2.510 -17.740 1.00 0.14 C ATOM 379 CG PHE A 22 0.681 1.500 -18.880 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.866 1.183 -19.551 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.517 0.879 -19.240 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.854 0.256 -20.592 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.523 -0.065 -20.268 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.657 -0.371 -20.948 1.00 -0.15 C ATOM 0 H PHE A 22 1.695 4.222 -16.201 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.682 3.934 -19.121 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.464 2.177 -17.003 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.236 2.533 -17.241 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.792 1.657 -19.262 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.434 1.128 -18.726 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.766 0.023 -21.121 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.444 -0.560 -20.538 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.645 -1.094 -21.751 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.304 5.919 -17.913 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.475 6.756 -18.099 1.00 0.36 C ATOM 396 C ARG A 23 -1.085 8.004 -18.850 1.00 0.57 C ATOM 397 O ARG A 23 -1.685 8.252 -19.883 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.051 7.071 -16.696 1.00 0.00 C ATOM 399 CG ARG A 23 -3.051 8.253 -16.676 1.00 0.00 C ATOM 400 CD ARG A 23 -4.315 8.000 -17.540 1.00 0.33 C ATOM 401 NE ARG A 23 -5.551 7.887 -16.767 1.00 -0.84 N ATOM 402 CZ ARG A 23 -6.744 7.954 -17.308 1.00 1.20 C ATOM 403 NH1 ARG A 23 -6.945 8.076 -18.597 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -7.789 7.890 -16.523 1.00 -0.97 N ATOM 0 H ARG A 23 0.407 6.335 -17.312 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.241 6.254 -18.691 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.549 6.181 -16.311 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.227 7.294 -16.018 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.355 8.446 -15.647 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.548 9.152 -17.034 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.421 8.813 -18.258 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.173 7.085 -18.114 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.482 7.749 -15.759 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -6.150 8.124 -19.235 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.896 8.123 -18.963 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -7.665 7.790 -15.516 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -8.728 7.940 -16.919 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.106 8.797 -18.361 1.00 -0.73 N ATOM 419 CA CYS A 24 0.350 9.956 -19.117 1.00 0.36 C ATOM 420 C CYS A 24 1.564 9.623 -19.955 1.00 0.57 C ATOM 421 O CYS A 24 1.881 10.425 -20.817 1.00 -0.57 O ATOM 422 CB CYS A 24 0.631 11.156 -18.176 1.00 0.05 C ATOM 423 SG CYS A 24 2.226 11.094 -17.326 1.00 -1.05 S ATOM 0 H CYS A 24 0.366 8.652 -17.468 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.450 10.244 -19.799 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.581 12.076 -18.758 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.161 11.208 -17.429 1.00 0.05 H new ATOM 428 N GLY A 25 2.277 8.490 -19.740 1.00 -0.73 N ATOM 429 CA GLY A 25 3.494 8.228 -20.506 1.00 0.36 C ATOM 430 C GLY A 25 4.725 8.752 -19.804 1.00 0.57 C ATOM 431 O GLY A 25 5.764 8.119 -19.879 1.00 -0.57 O ATOM 0 H GLY A 25 2.031 7.770 -19.061 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.597 7.155 -20.668 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.411 8.692 -21.489 1.00 0.36 H new ATOM 435 N ALA A 26 4.641 9.925 -19.146 1.00 -0.73 N ATOM 436 CA ALA A 26 5.797 10.511 -18.478 1.00 0.36 C ATOM 437 C ALA A 26 6.467 9.562 -17.514 1.00 0.57 C ATOM 438 O ALA A 26 5.815 8.708 -16.935 1.00 -0.57 O ATOM 439 CB ALA A 26 5.455 11.807 -17.694 1.00 0.00 C ATOM 0 H ALA A 26 3.785 10.475 -19.069 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.477 10.745 -19.297 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.357 12.194 -17.220 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.057 12.554 -18.381 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.710 11.584 -16.930 1.00 0.00 H new ATOM 445 N ASP A 27 7.796 9.702 -17.329 1.00 -0.73 N ATOM 446 CA ASP A 27 8.502 8.777 -16.457 1.00 0.36 C ATOM 447 C ASP A 27 8.228 9.090 -15.006 1.00 0.57 C ATOM 448 O ASP A 27 7.909 10.225 -14.687 1.00 -0.57 O ATOM 449 CB ASP A 27 10.024 8.777 -16.740 1.00 -0.11 C ATOM 450 CG ASP A 27 10.614 7.431 -16.434 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.671 7.083 -15.223 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.018 6.733 -17.404 1.00 -0.90 O ATOM 0 H ASP A 27 8.374 10.424 -17.760 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.127 7.776 -16.669 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.206 9.032 -17.784 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.513 9.541 -16.135 1.00 -0.11 H new ATOM 457 N LYS A 28 8.374 8.104 -14.097 1.00 -0.73 N ATOM 458 CA LYS A 28 8.197 8.393 -12.678 1.00 0.36 C ATOM 459 C LYS A 28 9.182 9.427 -12.186 1.00 0.57 C ATOM 460 O LYS A 28 8.914 10.047 -11.169 1.00 -0.57 O ATOM 461 CB LYS A 28 8.372 7.132 -11.798 1.00 0.00 C ATOM 462 CG LYS A 28 9.724 6.400 -12.020 1.00 0.00 C ATOM 463 CD LYS A 28 10.431 6.078 -10.686 1.00 0.00 C ATOM 464 CE LYS A 28 9.671 5.019 -9.851 1.00 0.50 C ATOM 465 NZ LYS A 28 10.280 4.931 -8.508 1.00 -0.85 N ATOM 0 H LYS A 28 8.606 7.136 -14.319 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.178 8.770 -12.588 1.00 0.36 H new ATOM 0 HB2 LYS A 28 8.291 7.417 -10.749 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.556 6.440 -12.004 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.550 5.476 -12.571 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.376 7.020 -12.636 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.439 5.719 -10.891 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.531 6.993 -10.102 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.618 5.290 -9.769 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.713 4.049 -10.347 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.773 4.221 -7.943 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.279 4.654 -8.597 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.218 5.856 -8.037 1.00 -0.85 H new ATOM 479 N PHE A 29 10.322 9.620 -12.887 1.00 -0.73 N ATOM 480 CA PHE A 29 11.289 10.633 -12.488 1.00 0.36 C ATOM 481 C PHE A 29 11.159 11.867 -13.351 1.00 0.57 C ATOM 482 O PHE A 29 12.088 12.658 -13.362 1.00 -0.57 O ATOM 483 CB PHE A 29 12.709 10.000 -12.549 1.00 0.14 C ATOM 484 CG PHE A 29 13.416 10.058 -11.193 1.00 -0.14 C ATOM 485 CD1 PHE A 29 12.816 9.464 -10.078 1.00 -0.15 C ATOM 486 CD2 PHE A 29 14.656 10.686 -11.053 1.00 -0.15 C ATOM 487 CE1 PHE A 29 13.461 9.467 -8.840 1.00 -0.15 C ATOM 488 CE2 PHE A 29 15.303 10.690 -9.815 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.709 10.078 -8.710 1.00 -0.15 C ATOM 0 H PHE A 29 10.581 9.089 -13.719 1.00 -0.73 H new ATOM 0 HA PHE A 29 11.101 10.963 -11.466 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.631 8.963 -12.874 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.308 10.523 -13.294 1.00 0.14 H new ATOM 0 HD1 PHE A 29 11.846 8.999 -10.176 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 15.115 11.169 -11.903 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 12.996 8.998 -7.986 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 16.266 11.168 -9.712 1.00 -0.15 H new ATOM 0 HZ PHE A 29 15.215 10.077 -7.756 1.00 -0.15 H new ATOM 499 N ASP A 30 10.022 12.050 -14.065 1.00 -0.73 N ATOM 500 CA ASP A 30 9.832 13.243 -14.885 1.00 0.36 C ATOM 501 C ASP A 30 8.523 13.963 -14.628 1.00 0.57 C ATOM 502 O ASP A 30 8.383 15.070 -15.119 1.00 -0.57 O ATOM 503 CB ASP A 30 9.893 12.777 -16.357 1.00 -0.11 C ATOM 504 CG ASP A 30 10.314 13.886 -17.280 1.00 0.91 C ATOM 505 OD1 ASP A 30 11.501 14.303 -17.196 1.00 -0.90 O ATOM 506 OD2 ASP A 30 9.475 14.334 -18.107 1.00 -0.90 O ATOM 0 H ASP A 30 9.243 11.392 -14.082 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.610 13.965 -14.637 1.00 0.36 H new ATOM 0 HB2 ASP A 30 10.593 11.946 -16.446 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 8.915 12.404 -16.660 1.00 -0.11 H new HETATM 511 N NH2 A 31 7.523 13.436 -13.884 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.239 10.018 -15.225 1.00 2.00 ZN