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= -0.036 X(o=-0.036,f=-0.21) 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= -0.0924 K(o=-0.092,f=-0.85) USER MOD Single : A 14 ASN : amide:sc= 0.499 K(o=0.5,f=-3.7!) 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 -2.027 -4.455 -2.128 1.00 0.57 C HETATM 2 O ACE A 0 -1.426 -5.498 -1.928 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -3.311 -4.198 -1.392 1.00 0.06 C HETATM 0 H1 ACE A 0 -3.212 -3.293 -0.792 1.00 0.06 H new HETATM 0 H2 ACE A 0 -4.122 -4.071 -2.109 1.00 0.06 H new HETATM 0 H3 ACE A 0 -3.532 -5.043 -0.740 1.00 0.06 H new ATOM 7 N LYS A 1 -1.606 -3.506 -2.989 1.00 -0.73 N ATOM 8 CA LYS A 1 -0.405 -3.718 -3.782 1.00 0.36 C ATOM 9 C LYS A 1 0.700 -2.896 -3.161 1.00 0.57 C ATOM 10 O LYS A 1 0.739 -1.694 -3.369 1.00 -0.57 O ATOM 11 CB LYS A 1 -0.703 -3.319 -5.248 1.00 0.00 C ATOM 12 CG LYS A 1 0.168 -4.150 -6.226 1.00 0.00 C ATOM 13 CD LYS A 1 -0.027 -3.664 -7.684 1.00 0.00 C ATOM 14 CE LYS A 1 -1.170 -4.372 -8.464 1.00 0.50 C ATOM 15 NZ LYS A 1 -2.096 -3.432 -9.142 1.00 -0.85 N ATOM 0 H LYS A 1 -2.074 -2.613 -3.142 1.00 -0.73 H new ATOM 0 HA LYS A 1 -0.089 -4.761 -3.792 1.00 0.36 H new ATOM 0 HB2 LYS A 1 -1.759 -3.479 -5.467 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.505 -2.256 -5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.218 -4.065 -5.947 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.098 -5.204 -6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.226 -2.592 -7.671 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.907 -3.808 -8.227 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.733 -5.038 -9.208 1.00 0.50 H new ATOM 0 HE3 LYS A 1 -1.739 -4.995 -7.773 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 -2.832 -3.970 -9.642 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 -2.540 -2.812 -8.435 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 -1.566 -2.854 -9.825 1.00 -0.85 H new ATOM 29 N PHE A 2 1.613 -3.515 -2.383 1.00 -0.73 N ATOM 30 CA PHE A 2 2.689 -2.745 -1.768 1.00 0.36 C ATOM 31 C PHE A 2 3.888 -2.740 -2.682 1.00 0.57 C ATOM 32 O PHE A 2 4.982 -3.036 -2.227 1.00 -0.57 O ATOM 33 CB PHE A 2 2.980 -3.361 -0.372 1.00 0.14 C ATOM 34 CG PHE A 2 3.748 -2.424 0.571 1.00 -0.14 C ATOM 35 CD1 PHE A 2 3.234 -1.161 0.883 1.00 -0.15 C ATOM 36 CD2 PHE A 2 4.957 -2.827 1.148 1.00 -0.15 C ATOM 37 CE1 PHE A 2 3.943 -0.290 1.712 1.00 -0.15 C ATOM 38 CE2 PHE A 2 5.640 -1.979 2.023 1.00 -0.15 C ATOM 39 CZ PHE A 2 5.140 -0.704 2.297 1.00 -0.15 C ATOM 0 H PHE A 2 1.621 -4.514 -2.176 1.00 -0.73 H new ATOM 0 HA PHE A 2 2.411 -1.701 -1.622 1.00 0.36 H new ATOM 0 HB2 PHE A 2 2.036 -3.638 0.096 1.00 0.14 H new ATOM 0 HB3 PHE A 2 3.553 -4.279 -0.503 1.00 0.14 H new ATOM 0 HD1 PHE A 2 2.280 -0.857 0.479 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 5.365 -3.800 0.916 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 3.565 0.704 1.900 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 6.557 -2.310 2.489 1.00 -0.15 H new ATOM 0 HZ PHE A 2 5.678 -0.041 2.959 1.00 -0.15 H new ATOM 49 N GLU A 3 3.703 -2.404 -3.980 1.00 -0.73 N ATOM 50 CA GLU A 3 4.822 -2.461 -4.907 1.00 0.36 C ATOM 51 C GLU A 3 4.535 -1.578 -6.104 1.00 0.57 C ATOM 52 O GLU A 3 4.537 -2.046 -7.233 1.00 -0.57 O ATOM 53 CB GLU A 3 5.106 -3.948 -5.261 1.00 0.00 C ATOM 54 CG GLU A 3 6.363 -4.091 -6.151 1.00 -0.11 C ATOM 55 CD GLU A 3 7.305 -5.192 -5.755 1.00 0.91 C ATOM 56 OE1 GLU A 3 8.173 -4.928 -4.878 1.00 -0.90 O ATOM 57 OE2 GLU A 3 7.201 -6.308 -6.332 1.00 -0.90 O ATOM 0 H GLU A 3 2.817 -2.103 -4.385 1.00 -0.73 H new ATOM 0 HA GLU A 3 5.735 -2.068 -4.460 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.242 -4.521 -4.344 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.244 -4.371 -5.777 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.043 -4.260 -7.179 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 6.907 -3.147 -6.138 1.00 -0.11 H new ATOM 64 N ASP A 4 4.274 -0.270 -5.863 1.00 -0.73 N ATOM 65 CA ASP A 4 3.885 0.626 -6.951 1.00 0.36 C ATOM 66 C ASP A 4 4.337 2.028 -6.632 1.00 0.57 C ATOM 67 O ASP A 4 4.884 2.222 -5.558 1.00 -0.57 O ATOM 68 CB ASP A 4 2.350 0.599 -7.128 1.00 -0.11 C ATOM 69 CG ASP A 4 1.865 -0.816 -7.225 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.811 -1.510 -6.172 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.526 -1.233 -8.364 1.00 -0.90 O ATOM 0 H ASP A 4 4.327 0.169 -4.944 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.355 0.296 -7.877 1.00 0.36 H new ATOM 0 HB2 ASP A 4 1.871 1.099 -6.286 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.070 1.149 -8.026 1.00 -0.11 H new ATOM 76 N TRP A 5 4.119 3.001 -7.545 1.00 -0.73 N ATOM 77 CA TRP A 5 4.486 4.385 -7.263 1.00 0.36 C ATOM 78 C TRP A 5 3.485 5.310 -7.899 1.00 0.57 C ATOM 79 O TRP A 5 2.798 4.873 -8.809 1.00 -0.57 O ATOM 80 CB TRP A 5 5.887 4.701 -7.828 1.00 0.18 C ATOM 81 CG TRP A 5 6.009 4.195 -9.239 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.523 3.008 -9.589 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.611 4.876 -10.515 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.490 2.867 -10.889 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.979 3.963 -11.484 1.00 -0.15 C ATOM 86 CE3 TRP A 5 5.031 6.105 -10.836 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.833 4.225 -12.842 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.880 6.375 -12.197 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.294 5.471 -13.182 1.00 -0.15 C ATOM 0 H TRP A 5 3.699 2.847 -8.462 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.496 4.527 -6.182 1.00 0.36 H new ATOM 0 HB2 TRP A 5 6.062 5.777 -7.804 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.651 4.240 -7.202 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.909 2.274 -8.897 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.809 2.036 -11.387 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.718 6.805 -10.076 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 6.120 3.505 -13.594 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.430 7.309 -12.499 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 5.196 5.740 -14.223 1.00 -0.15 H new ATOM 100 N LEU A 6 3.402 6.574 -7.426 1.00 -0.73 N ATOM 101 CA LEU A 6 2.393 7.495 -7.931 1.00 0.36 C ATOM 102 C LEU A 6 3.055 8.442 -8.899 1.00 0.57 C ATOM 103 O LEU A 6 4.014 9.090 -8.513 1.00 -0.57 O ATOM 104 CB LEU A 6 1.749 8.328 -6.798 1.00 0.00 C ATOM 105 CG LEU A 6 1.067 7.452 -5.704 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.984 7.250 -4.465 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.277 8.102 -5.284 1.00 0.00 C ATOM 0 H LEU A 6 4.015 6.962 -6.709 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.609 6.909 -8.410 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.514 8.949 -6.332 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.009 9.003 -7.228 1.00 0.00 H new ATOM 0 HG LEU A 6 0.881 6.465 -6.128 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.469 6.634 -3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.906 6.755 -4.771 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.221 8.219 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.754 7.489 -4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.090 9.099 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.933 8.175 -6.152 1.00 0.00 H new ATOM 119 N CYS A 7 2.586 8.527 -10.161 1.00 -0.73 N ATOM 120 CA CYS A 7 3.248 9.410 -11.114 1.00 0.36 C ATOM 121 C CYS A 7 3.311 10.834 -10.627 1.00 0.57 C ATOM 122 O CYS A 7 2.427 11.247 -9.895 1.00 -0.57 O ATOM 123 CB CYS A 7 2.481 9.353 -12.461 1.00 0.05 C ATOM 124 SG CYS A 7 3.211 10.343 -13.797 1.00 -1.05 S ATOM 0 H CYS A 7 1.783 8.013 -10.524 1.00 -0.73 H new ATOM 0 HA CYS A 7 4.275 9.067 -11.237 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.425 8.314 -12.787 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.458 9.691 -12.295 1.00 0.05 H new ATOM 129 N ASN A 8 4.342 11.604 -11.052 1.00 -0.73 N ATOM 130 CA ASN A 8 4.472 12.991 -10.609 1.00 0.36 C ATOM 131 C ASN A 8 3.846 13.939 -11.610 1.00 0.57 C ATOM 132 O ASN A 8 4.279 15.074 -11.729 1.00 -0.57 O ATOM 133 CB ASN A 8 5.977 13.308 -10.370 1.00 0.06 C ATOM 134 CG ASN A 8 6.236 13.897 -9.007 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.781 13.336 -8.023 1.00 -0.57 O ATOM 136 ND2 ASN A 8 6.981 15.013 -8.887 1.00 -0.80 N ATOM 0 H ASN A 8 5.075 11.287 -11.687 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.934 13.129 -9.671 1.00 0.36 H new ATOM 0 HB2 ASN A 8 6.559 12.394 -10.483 1.00 0.06 H new ATOM 0 HB3 ASN A 8 6.324 14.004 -11.134 1.00 0.06 H new ATOM 0 HD21 ASN A 8 7.172 15.402 -7.964 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.354 15.469 -9.720 1.00 -0.80 H new ATOM 143 N LYS A 9 2.812 13.473 -12.342 1.00 -0.73 N ATOM 144 CA LYS A 9 2.169 14.276 -13.377 1.00 0.36 C ATOM 145 C LYS A 9 0.673 14.056 -13.328 1.00 0.57 C ATOM 146 O LYS A 9 -0.055 15.033 -13.272 1.00 -0.57 O ATOM 147 CB LYS A 9 2.749 13.861 -14.753 1.00 0.00 C ATOM 148 CG LYS A 9 2.554 14.953 -15.840 1.00 0.00 C ATOM 149 CD LYS A 9 3.922 15.562 -16.238 1.00 0.00 C ATOM 150 CE LYS A 9 3.794 16.627 -17.354 1.00 0.50 C ATOM 151 NZ LYS A 9 3.019 17.817 -16.928 1.00 -0.85 N ATOM 0 H LYS A 9 2.412 12.542 -12.227 1.00 -0.73 H new ATOM 0 HA LYS A 9 2.361 15.337 -13.216 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.812 13.648 -14.645 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.270 12.938 -15.081 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.071 14.522 -16.717 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.894 15.736 -15.465 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.384 16.014 -15.360 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.587 14.766 -16.574 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.790 16.941 -17.666 1.00 0.50 H new ATOM 0 HE3 LYS A 9 3.314 16.179 -18.224 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 2.965 18.496 -17.714 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 2.058 17.526 -16.656 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 3.489 18.265 -16.115 1.00 -0.85 H new ATOM 165 N CYS A 10 0.196 12.791 -13.333 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.220 12.514 -13.130 1.00 0.36 C ATOM 167 C CYS A 10 -1.502 11.798 -11.821 1.00 0.57 C ATOM 168 O CYS A 10 -2.660 11.506 -11.570 1.00 -0.57 O ATOM 169 CB CYS A 10 -1.677 11.654 -14.324 1.00 0.05 C ATOM 170 SG CYS A 10 -0.795 10.085 -14.260 1.00 -1.05 S ATOM 0 H CYS A 10 0.774 11.963 -13.475 1.00 -0.73 H new ATOM 0 HA CYS A 10 -1.768 13.454 -13.072 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -2.753 11.487 -14.282 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.471 12.168 -15.263 1.00 0.05 H new ATOM 175 N CYS A 11 -0.501 11.497 -10.959 1.00 -0.73 N ATOM 176 CA CYS A 11 -0.788 10.844 -9.683 1.00 0.36 C ATOM 177 C CYS A 11 -1.306 9.433 -9.837 1.00 0.57 C ATOM 178 O CYS A 11 -1.880 8.906 -8.898 1.00 -0.57 O ATOM 179 CB CYS A 11 -1.738 11.738 -8.850 1.00 0.23 C ATOM 180 SG CYS A 11 -1.366 11.593 -7.071 1.00 -0.41 S ATOM 0 H CYS A 11 0.485 11.695 -11.128 1.00 -0.73 H new ATOM 0 HA CYS A 11 0.152 10.732 -9.143 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -1.636 12.777 -9.164 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -2.773 11.449 -9.035 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.175 12.354 -6.395 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.115 8.799 -11.014 1.00 -0.73 N ATOM 187 CA LEU A 12 -1.649 7.467 -11.236 1.00 0.36 C ATOM 188 C LEU A 12 -0.714 6.442 -10.645 1.00 0.57 C ATOM 189 O LEU A 12 0.482 6.508 -10.890 1.00 -0.57 O ATOM 190 CB LEU A 12 -1.893 7.200 -12.746 1.00 0.00 C ATOM 191 CG LEU A 12 -2.535 5.823 -13.107 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.510 4.674 -13.277 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.734 5.394 -12.226 1.00 0.00 C ATOM 0 H LEU A 12 -0.602 9.192 -11.803 1.00 -0.73 H new ATOM 0 HA LEU A 12 -2.616 7.391 -10.738 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.536 7.990 -13.134 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.939 7.280 -13.267 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.961 6.018 -14.091 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.035 3.752 -13.527 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.814 4.923 -14.078 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.959 4.537 -12.346 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.104 4.425 -12.562 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.414 5.320 -11.187 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.530 6.134 -12.309 1.00 0.00 H new ATOM 205 N ASN A 13 -1.273 5.492 -9.867 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.471 4.421 -9.285 1.00 0.36 C ATOM 207 C ASN A 13 0.047 3.481 -10.352 1.00 0.57 C ATOM 208 O ASN A 13 -0.771 2.799 -10.950 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.275 3.594 -8.236 1.00 0.06 C ATOM 210 CG ASN A 13 -0.565 3.499 -6.910 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.652 3.544 -6.851 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.318 3.358 -5.800 1.00 -0.80 N ATOM 0 H ASN A 13 -2.266 5.453 -9.635 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.368 4.905 -8.785 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.253 4.052 -8.089 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.448 2.590 -8.625 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.871 3.286 -4.886 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -2.335 3.323 -5.874 1.00 -0.80 H new ATOM 219 N ASN A 14 1.373 3.414 -10.605 1.00 -0.73 N ATOM 220 CA ASN A 14 1.904 2.495 -11.609 1.00 0.36 C ATOM 221 C ASN A 14 2.800 1.450 -10.987 1.00 0.57 C ATOM 222 O ASN A 14 3.544 1.769 -10.073 1.00 -0.57 O ATOM 223 CB ASN A 14 2.801 3.236 -12.620 1.00 0.06 C ATOM 224 CG ASN A 14 1.938 3.933 -13.624 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.464 3.310 -14.563 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.700 5.238 -13.439 1.00 -0.80 N ATOM 0 H ASN A 14 2.077 3.980 -10.131 1.00 -0.73 H new ATOM 0 HA ASN A 14 1.032 2.046 -12.085 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.433 3.958 -12.103 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.465 2.531 -13.120 1.00 0.06 H new ATOM 0 HD21 ASN A 14 1.105 5.746 -14.094 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 2.113 5.724 -12.643 1.00 -0.80 H new ATOM 233 N PHE A 15 2.731 0.205 -11.509 1.00 -0.73 N ATOM 234 CA PHE A 15 3.583 -0.881 -11.037 1.00 0.36 C ATOM 235 C PHE A 15 5.025 -0.463 -10.823 1.00 0.57 C ATOM 236 O PHE A 15 5.572 0.275 -11.629 1.00 -0.57 O ATOM 237 CB PHE A 15 3.555 -2.117 -11.992 1.00 0.14 C ATOM 238 CG PHE A 15 3.096 -3.400 -11.278 1.00 -0.14 C ATOM 239 CD1 PHE A 15 3.911 -4.013 -10.322 1.00 -0.15 C ATOM 240 CD2 PHE A 15 1.862 -3.991 -11.572 1.00 -0.15 C ATOM 241 CE1 PHE A 15 3.533 -5.194 -9.687 1.00 -0.15 C ATOM 242 CE2 PHE A 15 1.493 -5.196 -10.968 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.316 -5.791 -10.009 1.00 -0.15 C ATOM 0 H PHE A 15 2.090 -0.061 -12.257 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.159 -1.159 -10.072 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.887 -1.911 -12.828 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.550 -2.273 -12.409 1.00 0.14 H new ATOM 0 HD1 PHE A 15 4.858 -3.559 -10.069 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 1.191 -3.513 -12.270 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 4.180 -5.644 -8.949 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 0.564 -5.671 -11.245 1.00 -0.15 H new ATOM 0 HZ PHE A 15 2.012 -6.705 -9.522 1.00 -0.15 H new ATOM 253 N ARG A 16 5.678 -0.957 -9.747 1.00 -0.73 N ATOM 254 CA ARG A 16 7.107 -0.696 -9.556 1.00 0.36 C ATOM 255 C ARG A 16 7.986 -1.300 -10.615 1.00 0.57 C ATOM 256 O ARG A 16 9.054 -0.773 -10.875 1.00 -0.57 O ATOM 257 CB ARG A 16 7.651 -1.212 -8.205 1.00 0.00 C ATOM 258 CG ARG A 16 7.648 -0.135 -7.088 1.00 0.00 C ATOM 259 CD ARG A 16 8.424 -0.622 -5.830 1.00 0.33 C ATOM 260 NE ARG A 16 7.722 -0.398 -4.564 1.00 -0.84 N ATOM 261 CZ ARG A 16 8.073 -0.965 -3.431 1.00 1.20 C ATOM 262 NH1 ARG A 16 9.118 -1.745 -3.304 1.00 -0.97 N ATOM 263 NH2 ARG A 16 7.345 -0.739 -2.366 1.00 -0.97 N ATOM 0 H ARG A 16 5.244 -1.524 -9.019 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.153 0.392 -9.603 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.051 -2.062 -7.881 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.669 -1.575 -8.346 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.100 0.783 -7.464 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.621 0.105 -6.814 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.630 -1.687 -5.934 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.387 -0.114 -5.793 1.00 0.33 H new ATOM 0 HE ARG A 16 6.919 0.231 -4.561 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 9.710 -1.941 -4.112 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 9.340 -2.157 -2.398 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 6.526 -0.134 -2.427 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 7.597 -1.168 -1.475 1.00 -0.97 H new ATOM 277 N LYS A 17 7.550 -2.398 -11.248 1.00 -0.73 N ATOM 278 CA LYS A 17 8.325 -2.971 -12.335 1.00 0.36 C ATOM 279 C LYS A 17 8.307 -2.087 -13.550 1.00 0.57 C ATOM 280 O LYS A 17 9.025 -2.398 -14.487 1.00 -0.57 O ATOM 281 CB LYS A 17 7.739 -4.361 -12.705 1.00 0.00 C ATOM 282 CG LYS A 17 8.245 -5.410 -11.685 1.00 0.00 C ATOM 283 CD LYS A 17 9.729 -5.780 -11.974 1.00 0.00 C ATOM 284 CE LYS A 17 9.899 -7.242 -12.453 1.00 0.50 C ATOM 285 NZ LYS A 17 9.226 -7.513 -13.742 1.00 -0.85 N ATOM 0 H LYS A 17 6.685 -2.891 -11.027 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.358 -3.069 -12.001 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.650 -4.324 -12.698 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.042 -4.641 -13.714 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.153 -5.016 -10.673 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.624 -6.305 -11.736 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.126 -5.105 -12.732 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.320 -5.627 -11.071 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.962 -7.465 -12.551 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.501 -7.915 -11.694 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 9.376 -8.507 -14.010 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 8.207 -7.330 -13.647 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 9.622 -6.893 -14.477 1.00 -0.85 H new ATOM 299 N ARG A 18 7.512 -0.998 -13.568 1.00 -0.73 N ATOM 300 CA ARG A 18 7.463 -0.163 -14.750 1.00 0.36 C ATOM 301 C ARG A 18 8.438 0.973 -14.584 1.00 0.57 C ATOM 302 O ARG A 18 8.908 1.215 -13.484 1.00 -0.57 O ATOM 303 CB ARG A 18 6.044 0.442 -14.920 1.00 0.00 C ATOM 304 CG ARG A 18 5.352 0.075 -16.257 1.00 0.00 C ATOM 305 CD ARG A 18 4.440 1.222 -16.764 1.00 0.33 C ATOM 306 NE ARG A 18 3.137 0.703 -17.158 1.00 -0.84 N ATOM 307 CZ ARG A 18 2.183 0.419 -16.303 1.00 1.20 C ATOM 308 NH1 ARG A 18 2.333 0.489 -15.008 1.00 -0.97 N ATOM 309 NH2 ARG A 18 1.013 0.045 -16.753 1.00 -0.97 N ATOM 0 H ARG A 18 6.918 -0.696 -12.796 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.712 -0.768 -15.622 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.417 0.105 -14.095 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.113 1.527 -14.846 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.109 -0.148 -17.009 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.759 -0.830 -16.124 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.318 1.970 -15.981 1.00 0.33 H new ATOM 0 HD3 ARG A 18 4.910 1.721 -17.611 1.00 0.33 H new ATOM 0 HE ARG A 18 2.957 0.552 -18.151 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 3.228 0.777 -14.613 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 1.555 0.256 -14.391 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.851 -0.023 -17.758 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 0.263 -0.179 -16.099 1.00 -0.97 H new ATOM 323 N LEU A 19 8.718 1.680 -15.698 1.00 -0.73 N ATOM 324 CA LEU A 19 9.621 2.822 -15.660 1.00 0.36 C ATOM 325 C LEU A 19 8.984 3.987 -16.377 1.00 0.57 C ATOM 326 O LEU A 19 9.705 4.852 -16.841 1.00 -0.57 O ATOM 327 CB LEU A 19 10.917 2.402 -16.394 1.00 0.00 C ATOM 328 CG LEU A 19 11.763 1.370 -15.590 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.460 0.404 -16.584 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.767 2.071 -14.630 1.00 0.00 C ATOM 0 H LEU A 19 8.331 1.475 -16.619 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.836 3.120 -14.634 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.658 1.975 -17.363 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.522 3.288 -16.588 1.00 0.00 H new ATOM 0 HG LEU A 19 11.106 0.785 -14.946 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.055 -0.322 -16.029 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.706 -0.118 -17.173 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.110 0.973 -17.249 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.338 1.318 -14.087 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.448 2.696 -15.208 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.219 2.692 -13.921 1.00 0.00 H new ATOM 342 N LYS A 20 7.642 4.052 -16.491 1.00 -0.73 N ATOM 343 CA LYS A 20 7.050 5.172 -17.202 1.00 0.36 C ATOM 344 C LYS A 20 5.559 5.120 -17.062 1.00 0.57 C ATOM 345 O LYS A 20 4.968 4.076 -17.275 1.00 -0.57 O ATOM 346 CB LYS A 20 7.392 5.237 -18.710 1.00 0.00 C ATOM 347 CG LYS A 20 7.053 3.899 -19.418 1.00 0.00 C ATOM 348 CD LYS A 20 8.150 3.537 -20.447 1.00 0.00 C ATOM 349 CE LYS A 20 7.774 2.264 -21.249 1.00 0.50 C ATOM 350 NZ LYS A 20 8.961 1.608 -21.845 1.00 -0.85 N ATOM 0 H LYS A 20 6.984 3.370 -16.114 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.478 6.064 -16.745 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.836 6.050 -19.177 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.451 5.461 -18.836 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.962 3.103 -18.679 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.089 3.980 -19.919 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.297 4.371 -21.133 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.097 3.378 -19.931 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.263 1.560 -20.592 1.00 0.50 H new ATOM 0 HE3 LYS A 20 7.072 2.529 -22.040 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 8.662 0.762 -22.371 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 9.435 2.270 -22.493 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 9.620 1.331 -21.090 1.00 -0.85 H new ATOM 364 N CYS A 21 4.931 6.239 -16.679 1.00 -0.73 N ATOM 365 CA CYS A 21 3.514 6.183 -16.410 1.00 0.36 C ATOM 366 C CYS A 21 2.744 5.762 -17.634 1.00 0.57 C ATOM 367 O CYS A 21 2.946 6.350 -18.682 1.00 -0.57 O ATOM 368 CB CYS A 21 3.101 7.589 -15.952 1.00 0.05 C ATOM 369 SG CYS A 21 1.341 7.505 -15.662 1.00 -1.05 S ATOM 0 H CYS A 21 5.370 7.151 -16.556 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.293 5.442 -15.641 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.634 7.878 -15.046 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.338 8.334 -16.712 1.00 0.05 H new ATOM 374 N PHE A 22 1.856 4.750 -17.529 1.00 -0.73 N ATOM 375 CA PHE A 22 1.095 4.324 -18.702 1.00 0.36 C ATOM 376 C PHE A 22 -0.078 5.233 -18.977 1.00 0.57 C ATOM 377 O PHE A 22 -0.590 5.240 -20.083 1.00 -0.57 O ATOM 378 CB PHE A 22 0.583 2.892 -18.422 1.00 0.14 C ATOM 379 CG PHE A 22 0.355 2.064 -19.690 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.423 1.804 -20.554 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.909 1.546 -19.987 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.222 1.077 -21.727 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -1.106 0.795 -21.147 1.00 -0.15 C ATOM 384 CZ PHE A 22 -0.043 0.569 -22.024 1.00 -0.15 C ATOM 0 H PHE A 22 1.659 4.234 -16.672 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.739 4.359 -19.581 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.302 2.376 -17.785 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.351 2.952 -17.864 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.410 2.169 -20.311 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.736 1.728 -19.317 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.045 0.907 -22.405 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -2.082 0.388 -21.367 1.00 -0.15 H new ATOM 0 HZ PHE A 22 -0.200 0.002 -22.930 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.518 5.996 -17.957 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.647 6.898 -18.116 1.00 0.36 C ATOM 396 C ARG A 23 -1.262 8.117 -18.928 1.00 0.57 C ATOM 397 O ARG A 23 -1.793 8.282 -20.014 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.178 7.310 -16.712 1.00 0.00 C ATOM 399 CG ARG A 23 -3.670 7.728 -16.760 1.00 0.00 C ATOM 400 CD ARG A 23 -4.093 8.792 -15.702 1.00 0.33 C ATOM 401 NE ARG A 23 -4.809 8.286 -14.529 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.391 9.062 -13.643 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.398 10.369 -13.717 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.011 8.512 -12.630 1.00 -0.97 N ATOM 0 H ARG A 23 -0.104 5.997 -17.025 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.438 6.383 -18.661 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.056 6.478 -16.019 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.581 8.136 -16.326 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.890 8.119 -17.753 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.285 6.838 -16.624 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.197 9.310 -15.360 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.722 9.534 -16.194 1.00 0.33 H new ATOM 0 HE ARG A 23 -4.859 7.276 -14.393 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -4.934 10.838 -14.495 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -5.868 10.918 -12.997 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -6.037 7.496 -12.538 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.468 9.099 -11.932 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.351 8.989 -18.433 1.00 -0.73 N ATOM 419 CA CYS A 24 0.037 10.169 -19.187 1.00 0.36 C ATOM 420 C CYS A 24 1.138 9.799 -20.152 1.00 0.57 C ATOM 421 O CYS A 24 1.346 10.552 -21.091 1.00 -0.57 O ATOM 422 CB CYS A 24 0.394 11.360 -18.249 1.00 0.05 C ATOM 423 SG CYS A 24 1.840 11.138 -17.172 1.00 -1.05 S ATOM 0 H CYS A 24 0.112 8.887 -17.530 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.808 10.526 -19.776 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.561 12.243 -18.867 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.471 11.570 -17.620 1.00 0.05 H new ATOM 428 N GLY A 25 1.855 8.664 -19.963 1.00 -0.73 N ATOM 429 CA GLY A 25 2.935 8.319 -20.880 1.00 0.36 C ATOM 430 C GLY A 25 4.258 8.872 -20.405 1.00 0.57 C ATOM 431 O GLY A 25 5.277 8.485 -20.952 1.00 -0.57 O ATOM 0 H GLY A 25 1.702 7.999 -19.205 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.004 7.235 -20.972 1.00 0.36 H new ATOM 0 HA3 GLY A 25 2.711 8.710 -21.872 1.00 0.36 H new ATOM 435 N ALA A 26 4.273 9.788 -19.411 1.00 -0.73 N ATOM 436 CA ALA A 26 5.514 10.434 -19.008 1.00 0.36 C ATOM 437 C ALA A 26 6.265 9.596 -18.007 1.00 0.57 C ATOM 438 O ALA A 26 5.717 8.656 -17.454 1.00 -0.57 O ATOM 439 CB ALA A 26 5.218 11.821 -18.388 1.00 0.00 C ATOM 0 H ALA A 26 3.448 10.084 -18.889 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.130 10.552 -19.899 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.154 12.294 -18.091 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.712 12.448 -19.123 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.579 11.700 -17.513 1.00 0.00 H new ATOM 445 N ASP A 27 7.548 9.935 -17.767 1.00 -0.73 N ATOM 446 CA ASP A 27 8.343 9.127 -16.855 1.00 0.36 C ATOM 447 C ASP A 27 7.876 9.323 -15.429 1.00 0.57 C ATOM 448 O ASP A 27 7.035 10.172 -15.184 1.00 -0.57 O ATOM 449 CB ASP A 27 9.860 9.400 -16.996 1.00 -0.11 C ATOM 450 CG ASP A 27 10.624 8.131 -16.732 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.652 7.707 -15.542 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.180 7.549 -17.702 1.00 -0.90 O ATOM 0 H ASP A 27 8.030 10.733 -18.180 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.191 8.082 -17.127 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.082 9.770 -17.997 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.168 10.175 -16.294 1.00 -0.11 H new ATOM 457 N LYS A 28 8.427 8.560 -14.463 1.00 -0.73 N ATOM 458 CA LYS A 28 7.976 8.656 -13.078 1.00 0.36 C ATOM 459 C LYS A 28 8.205 10.055 -12.573 1.00 0.57 C ATOM 460 O LYS A 28 7.272 10.683 -12.097 1.00 -0.57 O ATOM 461 CB LYS A 28 8.784 7.704 -12.154 1.00 0.00 C ATOM 462 CG LYS A 28 8.579 6.222 -12.542 1.00 0.00 C ATOM 463 CD LYS A 28 9.705 5.285 -12.036 1.00 0.00 C ATOM 464 CE LYS A 28 9.562 4.853 -10.551 1.00 0.50 C ATOM 465 NZ LYS A 28 10.296 5.692 -9.576 1.00 -0.85 N ATOM 0 H LYS A 28 9.173 7.883 -14.622 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.920 8.386 -13.058 1.00 0.36 H new ATOM 0 HB2 LYS A 28 9.844 7.952 -12.213 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.478 7.855 -11.119 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.625 5.879 -12.141 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.515 6.145 -13.627 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.726 4.392 -12.661 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.664 5.787 -12.165 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.504 4.860 -10.288 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.908 3.824 -10.454 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 10.139 5.326 -8.615 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.313 5.669 -9.794 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 9.952 6.672 -9.633 1.00 -0.85 H new ATOM 479 N PHE A 29 9.460 10.542 -12.688 1.00 -0.73 N ATOM 480 CA PHE A 29 9.791 11.877 -12.206 1.00 0.36 C ATOM 481 C PHE A 29 9.804 12.811 -13.390 1.00 0.57 C ATOM 482 O PHE A 29 10.452 13.840 -13.313 1.00 -0.57 O ATOM 483 CB PHE A 29 11.187 11.837 -11.511 1.00 0.14 C ATOM 484 CG PHE A 29 11.102 12.391 -10.087 1.00 -0.14 C ATOM 485 CD1 PHE A 29 10.536 11.600 -9.084 1.00 -0.15 C ATOM 486 CD2 PHE A 29 11.585 13.665 -9.775 1.00 -0.15 C ATOM 487 CE1 PHE A 29 10.466 12.071 -7.772 1.00 -0.15 C ATOM 488 CE2 PHE A 29 11.519 14.135 -8.461 1.00 -0.15 C ATOM 489 CZ PHE A 29 10.959 13.339 -7.459 1.00 -0.15 C ATOM 0 H PHE A 29 10.239 10.032 -13.104 1.00 -0.73 H new ATOM 0 HA PHE A 29 9.058 12.226 -11.479 1.00 0.36 H new ATOM 0 HB2 PHE A 29 11.556 10.812 -11.486 1.00 0.14 H new ATOM 0 HB3 PHE A 29 11.903 12.419 -12.090 1.00 0.14 H new ATOM 0 HD1 PHE A 29 10.151 10.620 -9.325 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 12.009 14.286 -10.550 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 10.031 11.455 -6.999 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 11.902 15.116 -8.219 1.00 -0.15 H new ATOM 0 HZ PHE A 29 10.908 13.704 -6.444 1.00 -0.15 H new ATOM 499 N ASP A 30 9.140 12.469 -14.515 1.00 -0.73 N ATOM 500 CA ASP A 30 9.210 13.289 -15.721 1.00 0.36 C ATOM 501 C ASP A 30 10.584 13.411 -16.352 1.00 0.57 C ATOM 502 O ASP A 30 10.629 13.596 -17.557 1.00 -0.57 O ATOM 503 CB ASP A 30 8.556 14.665 -15.462 1.00 -0.11 C ATOM 504 CG ASP A 30 8.194 15.344 -16.756 1.00 0.91 C ATOM 505 OD1 ASP A 30 7.301 14.822 -17.476 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.783 16.419 -17.053 1.00 -0.90 O ATOM 0 H ASP A 30 8.557 11.637 -14.603 1.00 -0.73 H new ATOM 0 HA ASP A 30 8.640 12.752 -16.479 1.00 0.36 H new ATOM 0 HB2 ASP A 30 7.662 14.537 -14.852 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 9.241 15.296 -14.896 1.00 -0.11 H new HETATM 511 N NH2 A 31 11.740 13.314 -15.659 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.367 9.864 -15.227 1.00 2.00 ZN