USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 12 ASN : amide:sc= -0.0208 X(o=-0.021,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -101:sc= -1.16 (180deg=-2.74!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -142:sc= -0.816 (180deg=-2.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.92 K(o=-1.9,f=-3.3) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.737 6.752 2.367 1.00 0.00 N ATOM 11 CA CYS A 2 -8.358 5.466 2.658 1.00 0.00 C ATOM 12 C CYS A 2 -7.496 4.658 3.624 1.00 0.00 C ATOM 13 O CYS A 2 -7.979 4.183 4.651 1.00 0.00 O ATOM 14 CB CYS A 2 -8.583 4.678 1.364 1.00 0.00 C ATOM 15 SG CYS A 2 -7.225 4.811 0.152 1.00 0.00 S ATOM 0 HA CYS A 2 -9.324 5.651 3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.728 3.627 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.505 5.025 0.898 1.00 0.00 H new ATOM 20 N LEU A 3 -6.213 4.522 3.296 1.00 0.00 N ATOM 21 CA LEU A 3 -5.281 3.789 4.147 1.00 0.00 C ATOM 22 C LEU A 3 -3.886 4.367 4.043 1.00 0.00 C ATOM 23 O LEU A 3 -3.400 4.670 2.953 1.00 0.00 O ATOM 24 CB LEU A 3 -5.267 2.302 3.791 1.00 0.00 C ATOM 25 CG LEU A 3 -6.568 1.554 4.084 1.00 0.00 C ATOM 26 CD1 LEU A 3 -6.668 0.304 3.225 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.656 1.195 5.561 1.00 0.00 C ATOM 0 H LEU A 3 -5.797 4.909 2.449 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.621 3.892 5.177 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.038 2.200 2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.457 1.820 4.339 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.404 2.208 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.600 -0.216 3.447 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.650 0.584 2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.826 -0.354 3.440 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.588 0.663 5.751 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.813 0.559 5.832 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.629 2.106 6.159 1.00 0.00 H new ATOM 39 N GLU A 4 -3.254 4.540 5.195 1.00 0.00 N ATOM 40 CA GLU A 4 -1.925 5.107 5.246 1.00 0.00 C ATOM 41 C GLU A 4 -0.856 4.088 4.856 1.00 0.00 C ATOM 42 O GLU A 4 -1.162 2.979 4.417 1.00 0.00 O ATOM 43 CB GLU A 4 -1.630 5.667 6.638 1.00 0.00 C ATOM 44 CG GLU A 4 -0.877 6.988 6.612 1.00 0.00 C ATOM 45 CD GLU A 4 -1.298 7.922 7.730 1.00 0.00 C ATOM 46 OE1 GLU A 4 -2.498 7.929 8.078 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.429 8.646 8.258 1.00 0.00 O ATOM 0 H GLU A 4 -3.645 4.294 6.104 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.894 5.919 4.520 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.570 5.804 7.173 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.047 4.936 7.199 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.193 6.794 6.690 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.043 7.478 5.653 1.00 0.00 H new ATOM 54 N PHE A 5 0.402 4.486 5.018 1.00 0.00 N ATOM 55 CA PHE A 5 1.541 3.637 4.685 1.00 0.00 C ATOM 56 C PHE A 5 1.465 2.283 5.388 1.00 0.00 C ATOM 57 O PHE A 5 0.862 2.154 6.453 1.00 0.00 O ATOM 58 CB PHE A 5 2.843 4.354 5.060 1.00 0.00 C ATOM 59 CG PHE A 5 4.062 3.473 5.032 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.558 2.989 3.832 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.713 3.134 6.207 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.679 2.183 3.805 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.834 2.327 6.186 1.00 0.00 C ATOM 64 CZ PHE A 5 6.319 1.851 4.984 1.00 0.00 C ATOM 0 H PHE A 5 0.660 5.403 5.383 1.00 0.00 H new ATOM 0 HA PHE A 5 1.519 3.449 3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.996 5.188 4.375 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.737 4.777 6.059 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.062 3.245 2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.340 3.505 7.150 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.055 1.812 2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.331 2.068 7.109 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.196 1.221 4.965 1.00 0.00 H new ATOM 74 N TRP A 6 2.099 1.282 4.778 1.00 0.00 N ATOM 75 CA TRP A 6 2.139 -0.075 5.324 1.00 0.00 C ATOM 76 C TRP A 6 0.787 -0.779 5.232 1.00 0.00 C ATOM 77 O TRP A 6 0.699 -1.890 4.709 1.00 0.00 O ATOM 78 CB TRP A 6 2.616 -0.059 6.780 1.00 0.00 C ATOM 79 CG TRP A 6 2.777 -1.431 7.365 1.00 0.00 C ATOM 80 CD1 TRP A 6 2.734 -2.621 6.694 1.00 0.00 C ATOM 81 CD2 TRP A 6 3.004 -1.755 8.742 1.00 0.00 C ATOM 82 NE1 TRP A 6 2.920 -3.663 7.569 1.00 0.00 N ATOM 83 CE2 TRP A 6 3.089 -3.158 8.832 1.00 0.00 C ATOM 84 CE3 TRP A 6 3.146 -0.996 9.907 1.00 0.00 C ATOM 85 CZ2 TRP A 6 3.308 -3.815 10.040 1.00 0.00 C ATOM 86 CZ3 TRP A 6 3.363 -1.649 11.106 1.00 0.00 C ATOM 87 CH2 TRP A 6 3.443 -3.046 11.164 1.00 0.00 C ATOM 0 H TRP A 6 2.598 1.388 3.895 1.00 0.00 H new ATOM 0 HA TRP A 6 2.847 -0.637 4.715 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.569 0.467 6.838 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.904 0.504 7.383 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.577 -2.726 5.631 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.931 -4.652 7.320 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.087 0.082 9.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.369 -4.892 10.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.473 -1.073 12.013 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.615 -3.527 12.116 1.00 0.00 H new ATOM 98 N TRP A 7 -0.261 -0.140 5.753 1.00 0.00 N ATOM 99 CA TRP A 7 -1.605 -0.720 5.745 1.00 0.00 C ATOM 100 C TRP A 7 -1.895 -1.462 4.443 1.00 0.00 C ATOM 101 O TRP A 7 -1.984 -0.858 3.373 1.00 0.00 O ATOM 102 CB TRP A 7 -2.653 0.368 5.981 1.00 0.00 C ATOM 103 CG TRP A 7 -2.809 0.737 7.428 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.143 0.197 8.492 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.686 1.730 7.968 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.554 0.794 9.659 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.501 1.739 9.363 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.609 2.612 7.406 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -4.207 2.598 10.202 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.309 3.464 8.236 1.00 0.00 C ATOM 111 CH2 TRP A 7 -5.104 3.454 9.622 1.00 0.00 C ATOM 0 H TRP A 7 -0.205 0.781 6.187 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.655 -1.447 6.556 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.378 1.257 5.414 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.614 0.028 5.594 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.401 -0.585 8.425 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.210 0.570 10.593 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.773 2.628 6.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.052 2.589 11.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.027 4.150 7.810 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.665 4.135 10.245 1.00 0.00 H new ATOM 122 N LYS A 8 -2.030 -2.780 4.550 1.00 0.00 N ATOM 123 CA LYS A 8 -2.300 -3.634 3.395 1.00 0.00 C ATOM 124 C LYS A 8 -3.411 -3.061 2.521 1.00 0.00 C ATOM 125 O LYS A 8 -4.139 -2.156 2.934 1.00 0.00 O ATOM 126 CB LYS A 8 -2.674 -5.042 3.864 1.00 0.00 C ATOM 127 CG LYS A 8 -4.027 -5.118 4.558 1.00 0.00 C ATOM 128 CD LYS A 8 -4.985 -6.040 3.819 1.00 0.00 C ATOM 129 CE LYS A 8 -5.981 -5.254 2.982 1.00 0.00 C ATOM 130 NZ LYS A 8 -7.299 -5.124 3.663 1.00 0.00 N ATOM 0 H LYS A 8 -1.956 -3.285 5.433 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.393 -3.680 2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.679 -5.712 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.905 -5.404 4.546 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.893 -5.475 5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.460 -4.120 4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.419 -6.714 3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.521 -6.660 4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.579 -4.262 2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.117 -5.748 2.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.950 -4.582 3.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.695 -6.070 3.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.174 -4.629 4.569 1.00 0.00 H new ATOM 144 N CYS A 9 -3.536 -3.595 1.310 1.00 0.00 N ATOM 145 CA CYS A 9 -4.557 -3.141 0.374 1.00 0.00 C ATOM 146 C CYS A 9 -4.989 -4.279 -0.549 1.00 0.00 C ATOM 147 O CYS A 9 -4.458 -5.386 -0.476 1.00 0.00 O ATOM 148 CB CYS A 9 -4.034 -1.939 -0.432 1.00 0.00 C ATOM 149 SG CYS A 9 -3.574 -2.296 -2.165 1.00 0.00 S ATOM 0 H CYS A 9 -2.942 -4.344 0.954 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.434 -2.822 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.798 -1.162 -0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.163 -1.531 0.081 1.00 0.00 H new ATOM 154 N ASN A 10 -5.952 -3.995 -1.420 1.00 0.00 N ATOM 155 CA ASN A 10 -6.451 -4.995 -2.358 1.00 0.00 C ATOM 156 C ASN A 10 -5.873 -4.765 -3.753 1.00 0.00 C ATOM 157 O ASN A 10 -5.740 -3.625 -4.197 1.00 0.00 O ATOM 158 CB ASN A 10 -7.979 -4.955 -2.413 1.00 0.00 C ATOM 159 CG ASN A 10 -8.618 -5.790 -1.322 1.00 0.00 C ATOM 160 OD1 ASN A 10 -8.040 -5.984 -0.253 1.00 0.00 O ATOM 161 ND2 ASN A 10 -9.820 -6.291 -1.587 1.00 0.00 N ATOM 0 H ASN A 10 -6.402 -3.083 -1.496 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.133 -5.978 -2.009 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.316 -3.923 -2.321 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.314 -5.315 -3.386 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.300 -6.861 -0.891 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.263 -6.105 -2.487 1.00 0.00 H new ATOM 168 N PRO A 11 -5.519 -5.849 -4.468 1.00 0.00 N ATOM 169 CA PRO A 11 -4.952 -5.753 -5.818 1.00 0.00 C ATOM 170 C PRO A 11 -5.979 -5.286 -6.844 1.00 0.00 C ATOM 171 O PRO A 11 -5.630 -4.665 -7.848 1.00 0.00 O ATOM 172 CB PRO A 11 -4.508 -7.186 -6.121 1.00 0.00 C ATOM 173 CG PRO A 11 -5.380 -8.041 -5.269 1.00 0.00 C ATOM 174 CD PRO A 11 -5.640 -7.248 -4.018 1.00 0.00 C ATOM 0 HA PRO A 11 -4.144 -5.023 -5.870 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.631 -7.424 -7.178 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.455 -7.333 -5.882 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.312 -8.280 -5.781 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.892 -8.988 -5.037 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.629 -7.455 -3.610 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.917 -7.482 -3.236 1.00 0.00 H new ATOM 182 N ASN A 12 -7.248 -5.590 -6.586 1.00 0.00 N ATOM 183 CA ASN A 12 -8.325 -5.201 -7.488 1.00 0.00 C ATOM 184 C ASN A 12 -9.002 -3.922 -7.008 1.00 0.00 C ATOM 185 O ASN A 12 -9.350 -3.053 -7.809 1.00 0.00 O ATOM 186 CB ASN A 12 -9.355 -6.326 -7.601 1.00 0.00 C ATOM 187 CG ASN A 12 -8.712 -7.674 -7.860 1.00 0.00 C ATOM 188 OD1 ASN A 12 -8.196 -7.930 -8.948 1.00 0.00 O ATOM 189 ND2 ASN A 12 -8.742 -8.547 -6.859 1.00 0.00 N ATOM 0 H ASN A 12 -7.554 -6.104 -5.760 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.892 -5.014 -8.471 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.938 -6.375 -6.681 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.051 -6.098 -8.408 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -8.327 -9.471 -6.976 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.180 -8.293 -5.974 1.00 0.00 H new ATOM 196 N ASP A 13 -9.189 -3.813 -5.698 1.00 0.00 N ATOM 197 CA ASP A 13 -9.826 -2.640 -5.111 1.00 0.00 C ATOM 198 C ASP A 13 -8.800 -1.546 -4.830 1.00 0.00 C ATOM 199 O ASP A 13 -9.009 -0.383 -5.175 1.00 0.00 O ATOM 200 CB ASP A 13 -10.550 -3.019 -3.818 1.00 0.00 C ATOM 201 CG ASP A 13 -11.781 -2.169 -3.573 1.00 0.00 C ATOM 202 OD1 ASP A 13 -11.722 -0.950 -3.837 1.00 0.00 O ATOM 203 OD2 ASP A 13 -12.804 -2.723 -3.118 1.00 0.00 O ATOM 0 H ASP A 13 -8.908 -4.523 -5.022 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.553 -2.257 -5.827 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.840 -4.069 -3.862 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.865 -2.912 -2.977 1.00 0.00 H new ATOM 208 N ASP A 14 -7.693 -1.927 -4.202 1.00 0.00 N ATOM 209 CA ASP A 14 -6.635 -0.978 -3.875 1.00 0.00 C ATOM 210 C ASP A 14 -7.157 0.124 -2.959 1.00 0.00 C ATOM 211 O ASP A 14 -7.725 1.113 -3.422 1.00 0.00 O ATOM 212 CB ASP A 14 -6.057 -0.364 -5.151 1.00 0.00 C ATOM 213 CG ASP A 14 -4.814 0.461 -4.886 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.926 1.497 -4.197 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.729 0.071 -5.366 1.00 0.00 O ATOM 0 H ASP A 14 -7.505 -2.886 -3.909 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.847 -1.519 -3.352 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.818 -1.159 -5.857 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.813 0.264 -5.623 1.00 0.00 H new ATOM 220 N LYS A 15 -6.962 -0.054 -1.656 1.00 0.00 N ATOM 221 CA LYS A 15 -7.417 0.925 -0.675 1.00 0.00 C ATOM 222 C LYS A 15 -6.284 1.868 -0.274 1.00 0.00 C ATOM 223 O LYS A 15 -6.177 2.274 0.886 1.00 0.00 O ATOM 224 CB LYS A 15 -7.974 0.218 0.560 1.00 0.00 C ATOM 225 CG LYS A 15 -9.276 -0.523 0.301 1.00 0.00 C ATOM 226 CD LYS A 15 -10.425 0.443 0.057 1.00 0.00 C ATOM 227 CE LYS A 15 -11.368 -0.076 -1.018 1.00 0.00 C ATOM 228 NZ LYS A 15 -12.577 -0.719 -0.432 1.00 0.00 N ATOM 0 H LYS A 15 -6.493 -0.866 -1.255 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.209 1.518 -1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.231 -0.488 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.135 0.954 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.159 -1.177 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.509 -1.161 1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.977 0.596 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.029 1.414 -0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.672 0.748 -1.663 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.842 -0.795 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.194 -1.059 -1.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.289 -1.521 0.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.093 -0.026 0.147 1.00 0.00 H new ATOM 242 N CYS A 16 -5.449 2.225 -1.245 1.00 0.00 N ATOM 243 CA CYS A 16 -4.331 3.129 -1.000 1.00 0.00 C ATOM 244 C CYS A 16 -4.624 4.505 -1.589 1.00 0.00 C ATOM 245 O CYS A 16 -4.987 4.625 -2.760 1.00 0.00 O ATOM 246 CB CYS A 16 -3.046 2.559 -1.601 1.00 0.00 C ATOM 247 SG CYS A 16 -2.678 0.853 -1.076 1.00 0.00 S ATOM 0 H CYS A 16 -5.526 1.902 -2.209 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.197 3.232 0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.122 2.586 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.211 3.202 -1.324 1.00 0.00 H new ATOM 252 N CYS A 17 -4.472 5.542 -0.771 1.00 0.00 N ATOM 253 CA CYS A 17 -4.733 6.908 -1.215 1.00 0.00 C ATOM 254 C CYS A 17 -3.510 7.797 -1.007 1.00 0.00 C ATOM 255 O CYS A 17 -3.607 8.876 -0.422 1.00 0.00 O ATOM 256 CB CYS A 17 -5.932 7.495 -0.462 1.00 0.00 C ATOM 257 SG CYS A 17 -7.507 6.614 -0.738 1.00 0.00 S ATOM 0 H CYS A 17 -4.170 5.464 0.200 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.959 6.874 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.711 7.492 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.056 8.536 -0.759 1.00 0.00 H new ATOM 262 N ARG A 18 -2.360 7.342 -1.490 1.00 0.00 N ATOM 263 CA ARG A 18 -1.127 8.104 -1.355 1.00 0.00 C ATOM 264 C ARG A 18 -0.278 7.999 -2.620 1.00 0.00 C ATOM 265 O ARG A 18 -0.038 6.900 -3.123 1.00 0.00 O ATOM 266 CB ARG A 18 -0.326 7.611 -0.149 1.00 0.00 C ATOM 267 CG ARG A 18 -1.074 7.728 1.168 1.00 0.00 C ATOM 268 CD ARG A 18 -0.121 7.920 2.338 1.00 0.00 C ATOM 269 NE ARG A 18 -0.558 8.991 3.230 1.00 0.00 N ATOM 270 CZ ARG A 18 -0.576 10.278 2.889 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.183 10.657 1.679 1.00 0.00 N ATOM 272 NH2 ARG A 18 -0.987 11.188 3.762 1.00 0.00 N ATOM 0 H ARG A 18 -2.257 6.452 -1.977 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.393 9.150 -1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.050 6.569 -0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.601 8.180 -0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.767 8.568 1.120 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.672 6.831 1.328 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.044 6.989 2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.876 8.147 1.960 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.867 8.738 4.169 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.135 9.961 1.005 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.199 11.644 1.424 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.289 10.902 4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.001 12.174 3.502 1.00 0.00 H new ATOM 286 N PRO A 19 0.196 9.140 -3.155 1.00 0.00 N ATOM 287 CA PRO A 19 1.025 9.160 -4.365 1.00 0.00 C ATOM 288 C PRO A 19 2.320 8.399 -4.202 1.00 0.00 C ATOM 289 O PRO A 19 3.028 8.147 -5.179 1.00 0.00 O ATOM 290 CB PRO A 19 1.308 10.650 -4.599 1.00 0.00 C ATOM 291 CG PRO A 19 0.273 11.373 -3.807 1.00 0.00 C ATOM 292 CD PRO A 19 -0.033 10.496 -2.628 1.00 0.00 C ATOM 0 HA PRO A 19 0.516 8.676 -5.198 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.313 10.916 -4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.241 10.902 -5.657 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.639 12.347 -3.484 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.622 11.551 -4.404 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.618 10.715 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.059 10.627 -2.283 1.00 0.00 H new ATOM 300 N LYS A 20 2.645 8.047 -2.973 1.00 0.00 N ATOM 301 CA LYS A 20 3.872 7.336 -2.714 1.00 0.00 C ATOM 302 C LYS A 20 3.622 5.889 -2.273 1.00 0.00 C ATOM 303 O LYS A 20 4.567 5.138 -2.032 1.00 0.00 O ATOM 304 CB LYS A 20 4.684 8.138 -1.702 1.00 0.00 C ATOM 305 CG LYS A 20 5.038 7.419 -0.402 1.00 0.00 C ATOM 306 CD LYS A 20 4.763 8.300 0.803 1.00 0.00 C ATOM 307 CE LYS A 20 3.271 8.425 1.061 1.00 0.00 C ATOM 308 NZ LYS A 20 2.985 9.071 2.372 1.00 0.00 N ATOM 0 H LYS A 20 2.079 8.242 -2.147 1.00 0.00 H new ATOM 0 HA LYS A 20 4.448 7.246 -3.635 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.610 8.457 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.126 9.041 -1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.459 6.499 -0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.090 7.134 -0.415 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.253 7.882 1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.191 9.289 0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.812 9.007 0.262 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.814 7.435 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.736 8.342 3.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.828 9.588 2.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.191 9.735 2.266 1.00 0.00 H new ATOM 322 N LEU A 21 2.351 5.497 -2.179 1.00 0.00 N ATOM 323 CA LEU A 21 2.008 4.137 -1.778 1.00 0.00 C ATOM 324 C LEU A 21 1.891 3.225 -2.996 1.00 0.00 C ATOM 325 O LEU A 21 1.802 3.695 -4.130 1.00 0.00 O ATOM 326 CB LEU A 21 0.697 4.117 -0.988 1.00 0.00 C ATOM 327 CG LEU A 21 0.832 4.446 0.497 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.541 4.597 1.137 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.638 3.371 1.208 1.00 0.00 C ATOM 0 H LEU A 21 1.550 6.098 -2.374 1.00 0.00 H new ATOM 0 HA LEU A 21 2.810 3.768 -1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.007 4.829 -1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.246 3.129 -1.086 1.00 0.00 H new ATOM 0 HG LEU A 21 1.362 5.394 0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.425 4.831 2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.085 5.403 0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.097 3.665 1.030 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.725 3.621 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.135 2.410 1.102 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.633 3.311 0.767 1.00 0.00 H new ATOM 341 N LYS A 22 1.892 1.919 -2.752 1.00 0.00 N ATOM 342 CA LYS A 22 1.785 0.940 -3.827 1.00 0.00 C ATOM 343 C LYS A 22 1.734 -0.476 -3.264 1.00 0.00 C ATOM 344 O LYS A 22 2.669 -0.926 -2.603 1.00 0.00 O ATOM 345 CB LYS A 22 2.966 1.076 -4.790 1.00 0.00 C ATOM 346 CG LYS A 22 4.317 1.118 -4.094 1.00 0.00 C ATOM 347 CD LYS A 22 5.410 0.522 -4.966 1.00 0.00 C ATOM 348 CE LYS A 22 6.726 0.416 -4.213 1.00 0.00 C ATOM 349 NZ LYS A 22 7.809 -0.150 -5.064 1.00 0.00 N ATOM 0 H LYS A 22 1.966 1.514 -1.819 1.00 0.00 H new ATOM 0 HA LYS A 22 0.860 1.132 -4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.952 0.240 -5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.841 1.985 -5.378 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.569 2.149 -3.847 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.261 0.570 -3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.105 -0.467 -5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.546 1.139 -5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.022 1.403 -3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.591 -0.212 -3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.690 -0.206 -4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.539 -1.103 -5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.956 0.463 -5.892 1.00 0.00 H new ATOM 363 N CYS A 23 0.633 -1.174 -3.528 1.00 0.00 N ATOM 364 CA CYS A 23 0.458 -2.538 -3.044 1.00 0.00 C ATOM 365 C CYS A 23 1.543 -3.454 -3.605 1.00 0.00 C ATOM 366 O CYS A 23 1.344 -4.119 -4.622 1.00 0.00 O ATOM 367 CB CYS A 23 -0.928 -3.062 -3.428 1.00 0.00 C ATOM 368 SG CYS A 23 -1.966 -3.525 -2.005 1.00 0.00 S ATOM 0 H CYS A 23 -0.151 -0.817 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 23 0.544 -2.530 -1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.446 -2.299 -4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.810 -3.930 -4.076 1.00 0.00 H new ATOM 373 N SER A 24 2.691 -3.481 -2.937 1.00 0.00 N ATOM 374 CA SER A 24 3.812 -4.310 -3.367 1.00 0.00 C ATOM 375 C SER A 24 3.460 -5.792 -3.291 1.00 0.00 C ATOM 376 O SER A 24 2.426 -6.168 -2.736 1.00 0.00 O ATOM 377 CB SER A 24 5.045 -4.023 -2.507 1.00 0.00 C ATOM 378 OG SER A 24 6.229 -4.061 -3.285 1.00 0.00 O ATOM 0 H SER A 24 2.870 -2.937 -2.093 1.00 0.00 H new ATOM 0 HA SER A 24 4.034 -4.063 -4.405 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.945 -3.044 -2.038 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.110 -4.756 -1.703 1.00 0.00 H new ATOM 0 HG SER A 24 7.002 -3.873 -2.713 1.00 0.00 H new ATOM 384 N LYS A 25 4.326 -6.628 -3.853 1.00 0.00 N ATOM 385 CA LYS A 25 4.111 -8.070 -3.851 1.00 0.00 C ATOM 386 C LYS A 25 4.918 -8.751 -2.747 1.00 0.00 C ATOM 387 O LYS A 25 4.621 -9.880 -2.357 1.00 0.00 O ATOM 388 CB LYS A 25 4.487 -8.663 -5.210 1.00 0.00 C ATOM 389 CG LYS A 25 5.962 -8.521 -5.548 1.00 0.00 C ATOM 390 CD LYS A 25 6.234 -8.858 -7.006 1.00 0.00 C ATOM 391 CE LYS A 25 5.909 -7.687 -7.919 1.00 0.00 C ATOM 392 NZ LYS A 25 4.465 -7.649 -8.280 1.00 0.00 N ATOM 0 H LYS A 25 5.185 -6.331 -4.316 1.00 0.00 H new ATOM 0 HA LYS A 25 3.053 -8.249 -3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.220 -9.720 -5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.896 -8.176 -5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.287 -7.501 -5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.549 -9.178 -4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.281 -9.135 -7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.639 -9.724 -7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.185 -6.755 -7.426 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.508 -7.757 -8.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.363 -7.352 -9.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.052 -8.595 -8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.971 -6.973 -7.663 1.00 0.00 H new ATOM 406 N LEU A 26 5.940 -8.060 -2.246 1.00 0.00 N ATOM 407 CA LEU A 26 6.788 -8.604 -1.187 1.00 0.00 C ATOM 408 C LEU A 26 5.946 -9.142 -0.034 1.00 0.00 C ATOM 409 O LEU A 26 6.239 -10.202 0.521 1.00 0.00 O ATOM 410 CB LEU A 26 7.748 -7.530 -0.672 1.00 0.00 C ATOM 411 CG LEU A 26 8.993 -7.309 -1.533 1.00 0.00 C ATOM 412 CD1 LEU A 26 8.600 -6.996 -2.968 1.00 0.00 C ATOM 413 CD2 LEU A 26 9.847 -6.189 -0.956 1.00 0.00 C ATOM 0 H LEU A 26 6.201 -7.124 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 26 7.364 -9.428 -1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.207 -6.587 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.065 -7.800 0.335 1.00 0.00 H new ATOM 0 HG LEU A 26 9.581 -8.227 -1.531 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.498 -6.842 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.029 -7.829 -3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.990 -6.093 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.729 -6.045 -1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.267 -5.266 -0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.158 -6.452 0.055 1.00 0.00 H new ATOM 425 N PHE A 27 4.895 -8.409 0.317 1.00 0.00 N ATOM 426 CA PHE A 27 4.007 -8.818 1.403 1.00 0.00 C ATOM 427 C PHE A 27 2.543 -8.469 1.109 1.00 0.00 C ATOM 428 O PHE A 27 1.676 -8.652 1.962 1.00 0.00 O ATOM 429 CB PHE A 27 4.442 -8.184 2.730 1.00 0.00 C ATOM 430 CG PHE A 27 4.653 -6.690 2.685 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.244 -5.933 1.595 1.00 0.00 C ATOM 432 CD2 PHE A 27 5.263 -6.043 3.749 1.00 0.00 C ATOM 433 CE1 PHE A 27 4.440 -4.567 1.569 1.00 0.00 C ATOM 434 CE2 PHE A 27 5.459 -4.676 3.728 1.00 0.00 C ATOM 435 CZ PHE A 27 5.047 -3.938 2.636 1.00 0.00 C ATOM 0 H PHE A 27 4.636 -7.531 -0.132 1.00 0.00 H new ATOM 0 HA PHE A 27 4.082 -9.902 1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.689 -8.407 3.486 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.369 -8.657 3.055 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.767 -6.419 0.757 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.589 -6.615 4.605 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.118 -3.991 0.714 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.934 -4.185 4.565 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.200 -2.869 2.617 1.00 0.00 H new ATOM 445 N LYS A 28 2.272 -7.984 -0.102 1.00 0.00 N ATOM 446 CA LYS A 28 0.912 -7.629 -0.503 1.00 0.00 C ATOM 447 C LYS A 28 0.380 -6.427 0.277 1.00 0.00 C ATOM 448 O LYS A 28 -0.794 -6.389 0.645 1.00 0.00 O ATOM 449 CB LYS A 28 -0.025 -8.826 -0.313 1.00 0.00 C ATOM 450 CG LYS A 28 0.549 -10.135 -0.828 1.00 0.00 C ATOM 451 CD LYS A 28 -0.481 -11.252 -0.783 1.00 0.00 C ATOM 452 CE LYS A 28 -1.436 -11.176 -1.964 1.00 0.00 C ATOM 453 NZ LYS A 28 -0.968 -12.002 -3.111 1.00 0.00 N ATOM 0 H LYS A 28 2.977 -7.828 -0.823 1.00 0.00 H new ATOM 0 HA LYS A 28 0.946 -7.353 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.255 -8.932 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.966 -8.625 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.898 -10.002 -1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.416 -10.414 -0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.026 -12.217 -0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.045 -11.191 0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.425 -11.513 -1.653 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.538 -10.138 -2.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.646 -11.923 -3.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.036 -11.664 -3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.895 -12.996 -2.816 1.00 0.00 H new ATOM 467 N LEU A 29 1.240 -5.439 0.514 1.00 0.00 N ATOM 468 CA LEU A 29 0.838 -4.234 1.236 1.00 0.00 C ATOM 469 C LEU A 29 1.299 -2.983 0.494 1.00 0.00 C ATOM 470 O LEU A 29 2.062 -3.070 -0.467 1.00 0.00 O ATOM 471 CB LEU A 29 1.399 -4.231 2.661 1.00 0.00 C ATOM 472 CG LEU A 29 1.424 -5.592 3.361 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.809 -5.429 4.823 1.00 0.00 C ATOM 474 CD2 LEU A 29 0.073 -6.281 3.240 1.00 0.00 C ATOM 0 H LEU A 29 2.216 -5.449 0.218 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.250 -4.231 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.415 -3.838 2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.808 -3.542 3.264 1.00 0.00 H new ATOM 0 HG LEU A 29 2.172 -6.217 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.822 -6.406 5.307 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.799 -4.977 4.890 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.082 -4.787 5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.111 -7.247 3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.695 -5.660 3.702 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.166 -6.430 2.187 1.00 0.00 H new ATOM 486 N CYS A 30 0.831 -1.821 0.942 1.00 0.00 N ATOM 487 CA CYS A 30 1.199 -0.559 0.308 1.00 0.00 C ATOM 488 C CYS A 30 2.375 0.095 1.026 1.00 0.00 C ATOM 489 O CYS A 30 2.244 0.572 2.153 1.00 0.00 O ATOM 490 CB CYS A 30 0.000 0.394 0.278 1.00 0.00 C ATOM 491 SG CYS A 30 -0.682 0.668 -1.390 1.00 0.00 S ATOM 0 H CYS A 30 0.199 -1.727 1.737 1.00 0.00 H new ATOM 0 HA CYS A 30 1.504 -0.774 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.785 -0.005 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.300 1.353 0.700 1.00 0.00 H new ATOM 496 N ASN A 31 3.525 0.115 0.359 1.00 0.00 N ATOM 497 CA ASN A 31 4.730 0.712 0.924 1.00 0.00 C ATOM 498 C ASN A 31 5.194 1.893 0.077 1.00 0.00 C ATOM 499 O ASN A 31 4.481 2.341 -0.821 1.00 0.00 O ATOM 500 CB ASN A 31 5.845 -0.335 1.022 1.00 0.00 C ATOM 501 CG ASN A 31 6.244 -0.623 2.455 1.00 0.00 C ATOM 502 OD1 ASN A 31 5.394 -0.731 3.339 1.00 0.00 O ATOM 503 ND2 ASN A 31 7.545 -0.748 2.694 1.00 0.00 N ATOM 0 H ASN A 31 3.648 -0.276 -0.575 1.00 0.00 H new ATOM 0 HA ASN A 31 4.496 1.075 1.925 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.515 -1.259 0.547 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.717 0.014 0.468 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.873 -0.941 3.640 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.215 -0.651 1.931 1.00 0.00 H new ATOM 510 N PHE A 32 6.390 2.392 0.366 1.00 0.00 N ATOM 511 CA PHE A 32 6.944 3.520 -0.373 1.00 0.00 C ATOM 512 C PHE A 32 7.924 3.042 -1.442 1.00 0.00 C ATOM 513 O PHE A 32 8.445 1.929 -1.365 1.00 0.00 O ATOM 514 CB PHE A 32 7.645 4.492 0.581 1.00 0.00 C ATOM 515 CG PHE A 32 6.739 5.099 1.620 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.358 5.071 1.474 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.273 5.701 2.749 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.534 5.631 2.431 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.454 6.263 3.708 1.00 0.00 C ATOM 520 CZ PHE A 32 5.082 6.228 3.549 1.00 0.00 C ATOM 0 H PHE A 32 6.994 2.034 1.106 1.00 0.00 H new ATOM 0 HA PHE A 32 6.120 4.038 -0.865 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.457 3.967 1.085 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.098 5.293 -0.003 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.923 4.606 0.602 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.345 5.731 2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.462 5.602 2.305 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.885 6.729 4.581 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.439 6.667 4.298 1.00 0.00 H new