USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 274 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 Set 1.1: A 24 SER OG : rot -40:sc= -1.31! USER MOD Set 1.2: A 31 LYS NZ :NH3+ 138:sc= 1.23 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -108:sc= 0.0667 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= -0.0201 (180deg=-0.153) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.067 K(o=-0.067,f=-2!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.362 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.403 13.037 -2.623 1.00 0.00 N ATOM 2 CA ASP A 1 -7.046 12.384 -1.363 1.00 0.00 C ATOM 3 C ASP A 1 -6.523 11.022 -1.677 1.00 0.00 C ATOM 4 O ASP A 1 -6.992 10.386 -2.624 1.00 0.00 O ATOM 5 CB ASP A 1 -8.262 12.242 -0.437 1.00 0.00 C ATOM 6 CG ASP A 1 -8.850 13.553 -0.006 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.530 14.038 1.092 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.661 14.132 -0.754 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.712 13.785 -2.834 1.00 0.00 H new ATOM 0 H2 ASP A 1 -7.400 12.335 -3.391 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.352 13.455 -2.541 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.299 12.993 -0.853 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.030 11.660 -0.947 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.969 11.677 0.448 1.00 0.00 H new ATOM 15 N CYS A 2 -5.575 10.559 -0.918 1.00 0.00 N ATOM 16 CA CYS A 2 -5.029 9.254 -1.142 1.00 0.00 C ATOM 17 C CYS A 2 -4.966 8.486 0.146 1.00 0.00 C ATOM 18 O CYS A 2 -4.573 9.022 1.190 1.00 0.00 O ATOM 19 CB CYS A 2 -3.648 9.310 -1.788 1.00 0.00 C ATOM 20 SG CYS A 2 -2.906 7.666 -2.053 1.00 0.00 S ATOM 0 H CYS A 2 -5.163 11.067 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.694 8.741 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.724 9.825 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.984 9.903 -1.159 1.00 0.00 H new ATOM 25 N LEU A 3 -5.383 7.256 0.085 1.00 0.00 N ATOM 26 CA LEU A 3 -5.331 6.374 1.216 1.00 0.00 C ATOM 27 C LEU A 3 -4.033 5.597 1.139 1.00 0.00 C ATOM 28 O LEU A 3 -3.506 5.384 0.043 1.00 0.00 O ATOM 29 CB LEU A 3 -6.497 5.406 1.163 1.00 0.00 C ATOM 30 CG LEU A 3 -7.891 6.011 1.075 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.911 4.921 0.871 1.00 0.00 C ATOM 32 CD2 LEU A 3 -8.224 6.818 2.322 1.00 0.00 C ATOM 0 H LEU A 3 -5.772 6.832 -0.757 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.386 6.944 2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.356 4.752 0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.456 4.776 2.052 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.914 6.690 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.906 5.361 0.809 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.692 4.386 -0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.873 4.226 1.710 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.226 7.237 2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.183 6.169 3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.502 7.627 2.436 1.00 0.00 H new ATOM 44 N GLY A 4 -3.521 5.183 2.259 1.00 0.00 N ATOM 45 CA GLY A 4 -2.296 4.445 2.264 1.00 0.00 C ATOM 46 C GLY A 4 -1.501 4.710 3.499 1.00 0.00 C ATOM 47 O GLY A 4 -1.591 3.963 4.436 1.00 0.00 O ATOM 0 H GLY A 4 -3.932 5.344 3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.512 3.379 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.706 4.711 1.387 1.00 0.00 H new ATOM 51 N ALA A 5 -0.700 5.771 3.474 1.00 0.00 N ATOM 52 CA ALA A 5 0.122 6.241 4.619 1.00 0.00 C ATOM 53 C ALA A 5 0.846 5.111 5.380 1.00 0.00 C ATOM 54 O ALA A 5 0.883 5.116 6.626 1.00 0.00 O ATOM 55 CB ALA A 5 -0.733 7.057 5.572 1.00 0.00 C ATOM 0 H ALA A 5 -0.591 6.352 2.643 1.00 0.00 H new ATOM 0 HA ALA A 5 0.909 6.863 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.122 7.397 6.408 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.142 7.920 5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.550 6.440 5.947 1.00 0.00 H new ATOM 61 N PHE A 6 1.421 4.154 4.640 1.00 0.00 N ATOM 62 CA PHE A 6 2.168 3.020 5.214 1.00 0.00 C ATOM 63 C PHE A 6 1.269 2.122 6.064 1.00 0.00 C ATOM 64 O PHE A 6 1.751 1.433 6.965 1.00 0.00 O ATOM 65 CB PHE A 6 3.368 3.490 6.068 1.00 0.00 C ATOM 66 CG PHE A 6 4.376 4.338 5.352 1.00 0.00 C ATOM 67 CD1 PHE A 6 4.442 5.701 5.591 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.270 3.773 4.460 1.00 0.00 C ATOM 69 CE1 PHE A 6 5.381 6.483 4.955 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.208 4.552 3.817 1.00 0.00 C ATOM 71 CZ PHE A 6 6.265 5.909 4.066 1.00 0.00 C ATOM 0 H PHE A 6 1.383 4.142 3.621 1.00 0.00 H new ATOM 0 HA PHE A 6 2.544 2.447 4.366 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.987 4.051 6.921 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.875 2.611 6.466 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.749 6.156 6.284 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.233 2.711 4.266 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.425 7.544 5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.898 4.101 3.119 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.001 6.520 3.565 1.00 0.00 H new ATOM 81 N ARG A 7 -0.025 2.108 5.789 1.00 0.00 N ATOM 82 CA ARG A 7 -0.911 1.249 6.553 1.00 0.00 C ATOM 83 C ARG A 7 -0.760 -0.157 6.072 1.00 0.00 C ATOM 84 O ARG A 7 -0.700 -0.397 4.851 1.00 0.00 O ATOM 85 CB ARG A 7 -2.399 1.655 6.473 1.00 0.00 C ATOM 86 CG ARG A 7 -2.778 3.041 7.015 1.00 0.00 C ATOM 87 CD ARG A 7 -2.280 3.295 8.427 1.00 0.00 C ATOM 88 NE ARG A 7 -0.856 3.637 8.449 1.00 0.00 N ATOM 89 CZ ARG A 7 -0.038 3.495 9.481 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.456 2.923 10.607 1.00 0.00 N ATOM 91 NH2 ARG A 7 1.209 3.935 9.377 1.00 0.00 N ATOM 0 H ARG A 7 -0.475 2.665 5.063 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.619 1.350 7.598 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.707 1.605 5.429 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.982 0.910 7.014 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.372 3.805 6.352 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.863 3.146 6.996 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.855 4.105 8.875 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.450 2.408 9.037 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.458 4.019 7.591 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.416 2.588 10.683 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.184 2.820 11.395 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.524 4.374 8.512 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.853 3.834 10.162 1.00 0.00 H new ATOM 105 N LYS A 8 -0.635 -1.076 7.011 1.00 0.00 N ATOM 106 CA LYS A 8 -0.548 -2.484 6.690 1.00 0.00 C ATOM 107 C LYS A 8 -1.804 -2.915 5.970 1.00 0.00 C ATOM 108 O LYS A 8 -2.936 -2.677 6.442 1.00 0.00 O ATOM 109 CB LYS A 8 -0.235 -3.341 7.921 1.00 0.00 C ATOM 110 CG LYS A 8 1.170 -3.078 8.474 1.00 0.00 C ATOM 111 CD LYS A 8 1.527 -3.996 9.639 1.00 0.00 C ATOM 112 CE LYS A 8 0.648 -3.758 10.857 1.00 0.00 C ATOM 113 NZ LYS A 8 0.788 -2.391 11.398 1.00 0.00 N ATOM 0 H LYS A 8 -0.591 -0.868 8.009 1.00 0.00 H new ATOM 0 HA LYS A 8 0.295 -2.642 6.017 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.972 -3.139 8.698 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.328 -4.395 7.660 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.900 -3.210 7.676 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.239 -2.040 8.800 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.430 -5.034 9.322 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.571 -3.842 9.912 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.394 -3.934 10.589 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.904 -4.480 11.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.334 -2.339 12.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.797 -2.156 11.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.332 -1.714 10.754 1.00 0.00 H new ATOM 127 N CYS A 9 -1.614 -3.500 4.841 1.00 0.00 N ATOM 128 CA CYS A 9 -2.681 -3.745 3.922 1.00 0.00 C ATOM 129 C CYS A 9 -2.929 -5.213 3.679 1.00 0.00 C ATOM 130 O CYS A 9 -2.120 -6.086 4.047 1.00 0.00 O ATOM 131 CB CYS A 9 -2.337 -3.053 2.607 1.00 0.00 C ATOM 132 SG CYS A 9 -0.662 -3.463 1.997 1.00 0.00 S ATOM 0 H CYS A 9 -0.703 -3.828 4.520 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.600 -3.349 4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.071 -3.335 1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.415 -1.974 2.740 1.00 0.00 H new ATOM 137 N ILE A 10 -4.071 -5.475 3.096 1.00 0.00 N ATOM 138 CA ILE A 10 -4.457 -6.776 2.654 1.00 0.00 C ATOM 139 C ILE A 10 -4.223 -6.789 1.150 1.00 0.00 C ATOM 140 O ILE A 10 -4.910 -6.085 0.431 1.00 0.00 O ATOM 141 CB ILE A 10 -5.969 -7.040 2.938 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.284 -6.908 4.439 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.413 -8.402 2.407 1.00 0.00 C ATOM 144 CD1 ILE A 10 -5.511 -7.860 5.331 1.00 0.00 C ATOM 0 H ILE A 10 -4.775 -4.760 2.913 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.886 -7.545 3.174 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.536 -6.277 2.404 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.074 -5.885 4.753 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.351 -7.075 4.589 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.471 -8.550 2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.254 -8.442 1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.831 -9.188 2.889 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.796 -7.697 6.370 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.738 -8.888 5.049 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.442 -7.680 5.215 1.00 0.00 H new ATOM 156 N PRO A 11 -3.249 -7.558 0.657 1.00 0.00 N ATOM 157 CA PRO A 11 -2.869 -7.568 -0.774 1.00 0.00 C ATOM 158 C PRO A 11 -4.017 -7.911 -1.745 1.00 0.00 C ATOM 159 O PRO A 11 -3.948 -7.571 -2.931 1.00 0.00 O ATOM 160 CB PRO A 11 -1.765 -8.630 -0.850 1.00 0.00 C ATOM 161 CG PRO A 11 -1.906 -9.422 0.405 1.00 0.00 C ATOM 162 CD PRO A 11 -2.396 -8.466 1.439 1.00 0.00 C ATOM 0 HA PRO A 11 -2.560 -6.571 -1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.884 -9.261 -1.731 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.779 -8.170 -0.918 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.608 -10.245 0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.953 -9.861 0.699 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.956 -8.972 2.226 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.575 -7.936 1.922 1.00 0.00 H new ATOM 170 N ASP A 12 -5.065 -8.565 -1.254 1.00 0.00 N ATOM 171 CA ASP A 12 -6.211 -8.917 -2.114 1.00 0.00 C ATOM 172 C ASP A 12 -7.258 -7.800 -2.133 1.00 0.00 C ATOM 173 O ASP A 12 -8.122 -7.754 -3.010 1.00 0.00 O ATOM 174 CB ASP A 12 -6.856 -10.231 -1.638 1.00 0.00 C ATOM 175 CG ASP A 12 -8.099 -10.630 -2.431 1.00 0.00 C ATOM 176 OD1 ASP A 12 -9.238 -10.467 -1.915 1.00 0.00 O ATOM 177 OD2 ASP A 12 -7.965 -11.124 -3.572 1.00 0.00 O ATOM 0 H ASP A 12 -5.153 -8.862 -0.282 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.835 -9.049 -3.129 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.120 -11.032 -1.707 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.123 -10.133 -0.586 1.00 0.00 H new ATOM 182 N ASN A 13 -7.134 -6.865 -1.223 1.00 0.00 N ATOM 183 CA ASN A 13 -8.080 -5.765 -1.135 1.00 0.00 C ATOM 184 C ASN A 13 -7.451 -4.594 -0.426 1.00 0.00 C ATOM 185 O ASN A 13 -7.649 -4.370 0.784 1.00 0.00 O ATOM 186 CB ASN A 13 -9.404 -6.175 -0.464 1.00 0.00 C ATOM 187 CG ASN A 13 -10.422 -5.033 -0.404 1.00 0.00 C ATOM 188 OD1 ASN A 13 -10.433 -4.131 -1.256 1.00 0.00 O ATOM 189 ND2 ASN A 13 -11.281 -5.069 0.578 1.00 0.00 N ATOM 0 H ASN A 13 -6.387 -6.838 -0.528 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.331 -5.469 -2.154 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.838 -7.013 -1.010 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -9.199 -6.526 0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.990 -4.341 0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.243 -5.826 1.261 1.00 0.00 H new ATOM 196 N ASP A 14 -6.588 -3.942 -1.136 1.00 0.00 N ATOM 197 CA ASP A 14 -5.935 -2.752 -0.659 1.00 0.00 C ATOM 198 C ASP A 14 -6.717 -1.537 -1.081 1.00 0.00 C ATOM 199 O ASP A 14 -7.345 -1.531 -2.151 1.00 0.00 O ATOM 200 CB ASP A 14 -4.485 -2.650 -1.162 1.00 0.00 C ATOM 201 CG ASP A 14 -4.377 -2.557 -2.668 1.00 0.00 C ATOM 202 OD1 ASP A 14 -4.399 -3.602 -3.341 1.00 0.00 O ATOM 203 OD2 ASP A 14 -4.246 -1.448 -3.220 1.00 0.00 O ATOM 0 H ASP A 14 -6.309 -4.219 -2.077 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.899 -2.806 0.429 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.014 -1.773 -0.717 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.927 -3.521 -0.818 1.00 0.00 H new ATOM 208 N LYS A 15 -6.746 -0.552 -0.231 1.00 0.00 N ATOM 209 CA LYS A 15 -7.353 0.711 -0.548 1.00 0.00 C ATOM 210 C LYS A 15 -6.287 1.782 -0.400 1.00 0.00 C ATOM 211 O LYS A 15 -6.124 2.352 0.682 1.00 0.00 O ATOM 212 CB LYS A 15 -8.529 1.008 0.395 1.00 0.00 C ATOM 213 CG LYS A 15 -9.647 -0.023 0.384 1.00 0.00 C ATOM 214 CD LYS A 15 -10.636 0.263 1.502 1.00 0.00 C ATOM 215 CE LYS A 15 -11.728 -0.788 1.591 1.00 0.00 C ATOM 216 NZ LYS A 15 -12.667 -0.752 0.449 1.00 0.00 N ATOM 0 H LYS A 15 -6.348 -0.601 0.707 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.745 0.690 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.145 1.093 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.949 1.978 0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.159 -0.004 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.230 -1.023 0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.103 0.311 2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.089 1.241 1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.269 -1.775 1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.286 -0.645 2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.388 -1.492 0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.130 0.178 0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.145 -0.917 -0.435 1.00 0.00 H new ATOM 230 N CYS A 16 -5.537 2.010 -1.464 1.00 0.00 N ATOM 231 CA CYS A 16 -4.439 2.942 -1.502 1.00 0.00 C ATOM 232 C CYS A 16 -4.366 3.416 -2.942 1.00 0.00 C ATOM 233 O CYS A 16 -4.766 2.668 -3.827 1.00 0.00 O ATOM 234 CB CYS A 16 -3.131 2.210 -1.076 1.00 0.00 C ATOM 235 SG CYS A 16 -3.249 1.415 0.589 1.00 0.00 S ATOM 0 H CYS A 16 -5.686 1.532 -2.352 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.570 3.784 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.890 1.449 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.307 2.924 -1.073 1.00 0.00 H new ATOM 240 N CYS A 17 -3.918 4.626 -3.209 1.00 0.00 N ATOM 241 CA CYS A 17 -3.941 5.097 -4.592 1.00 0.00 C ATOM 242 C CYS A 17 -2.800 4.503 -5.422 1.00 0.00 C ATOM 243 O CYS A 17 -1.712 5.050 -5.498 1.00 0.00 O ATOM 244 CB CYS A 17 -4.006 6.645 -4.709 1.00 0.00 C ATOM 245 SG CYS A 17 -2.570 7.565 -4.041 1.00 0.00 S ATOM 0 H CYS A 17 -3.546 5.283 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.873 4.726 -5.018 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.120 6.905 -5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.903 6.990 -4.196 1.00 0.00 H new ATOM 250 N ARG A 18 -3.030 3.334 -5.987 1.00 0.00 N ATOM 251 CA ARG A 18 -2.029 2.710 -6.831 1.00 0.00 C ATOM 252 C ARG A 18 -1.991 3.439 -8.180 1.00 0.00 C ATOM 253 O ARG A 18 -3.023 3.933 -8.639 1.00 0.00 O ATOM 254 CB ARG A 18 -2.252 1.166 -7.014 1.00 0.00 C ATOM 255 CG ARG A 18 -3.418 0.722 -7.916 1.00 0.00 C ATOM 256 CD ARG A 18 -4.786 1.067 -7.355 1.00 0.00 C ATOM 257 NE ARG A 18 -5.043 0.418 -6.072 1.00 0.00 N ATOM 258 CZ ARG A 18 -6.184 0.516 -5.387 1.00 0.00 C ATOM 259 NH1 ARG A 18 -7.222 1.178 -5.887 1.00 0.00 N ATOM 260 NH2 ARG A 18 -6.284 -0.058 -4.209 1.00 0.00 N ATOM 0 H ARG A 18 -3.893 2.801 -5.879 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.063 2.803 -6.335 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.333 0.738 -7.415 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.403 0.728 -6.027 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.308 1.189 -8.895 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.358 -0.356 -8.069 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.864 2.147 -7.234 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.554 0.770 -8.069 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.297 -0.151 -5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.152 1.618 -6.804 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.089 1.246 -5.353 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.493 -0.574 -3.824 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.153 0.013 -3.679 1.00 0.00 H new ATOM 274 N PRO A 19 -0.831 3.527 -8.833 1.00 0.00 N ATOM 275 CA PRO A 19 0.414 2.930 -8.376 1.00 0.00 C ATOM 276 C PRO A 19 1.301 3.897 -7.590 1.00 0.00 C ATOM 277 O PRO A 19 2.497 3.703 -7.519 1.00 0.00 O ATOM 278 CB PRO A 19 1.082 2.568 -9.696 1.00 0.00 C ATOM 279 CG PRO A 19 0.651 3.642 -10.649 1.00 0.00 C ATOM 280 CD PRO A 19 -0.638 4.223 -10.114 1.00 0.00 C ATOM 0 HA PRO A 19 0.247 2.101 -7.689 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.167 2.540 -9.596 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.768 1.583 -10.041 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.416 4.414 -10.731 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.503 3.233 -11.648 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.564 5.302 -9.976 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.470 4.045 -10.795 1.00 0.00 H new ATOM 288 N ASN A 20 0.714 4.918 -7.010 1.00 0.00 N ATOM 289 CA ASN A 20 1.470 5.882 -6.206 1.00 0.00 C ATOM 290 C ASN A 20 1.785 5.242 -4.872 1.00 0.00 C ATOM 291 O ASN A 20 2.927 5.277 -4.383 1.00 0.00 O ATOM 292 CB ASN A 20 0.671 7.184 -5.981 1.00 0.00 C ATOM 293 CG ASN A 20 0.352 7.964 -7.252 1.00 0.00 C ATOM 294 OD1 ASN A 20 0.186 7.399 -8.340 1.00 0.00 O ATOM 295 ND2 ASN A 20 0.235 9.261 -7.121 1.00 0.00 N ATOM 0 H ASN A 20 -0.285 5.113 -7.073 1.00 0.00 H new ATOM 0 HA ASN A 20 2.385 6.146 -6.737 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.264 6.938 -5.478 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.235 7.829 -5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.001 9.836 -7.930 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.378 9.697 -6.210 1.00 0.00 H new ATOM 302 N LEU A 21 0.761 4.665 -4.285 1.00 0.00 N ATOM 303 CA LEU A 21 0.875 3.905 -3.075 1.00 0.00 C ATOM 304 C LEU A 21 0.412 2.526 -3.356 1.00 0.00 C ATOM 305 O LEU A 21 -0.735 2.316 -3.760 1.00 0.00 O ATOM 306 CB LEU A 21 0.068 4.485 -1.902 1.00 0.00 C ATOM 307 CG LEU A 21 0.595 5.792 -1.272 1.00 0.00 C ATOM 308 CD1 LEU A 21 0.481 6.986 -2.198 1.00 0.00 C ATOM 309 CD2 LEU A 21 -0.095 6.055 0.036 1.00 0.00 C ATOM 0 H LEU A 21 -0.191 4.716 -4.648 1.00 0.00 H new ATOM 0 HA LEU A 21 1.920 3.932 -2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.952 4.661 -2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.015 3.728 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 21 1.661 5.650 -1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.868 7.873 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.058 6.800 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.565 7.144 -2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.286 6.980 0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.168 6.148 -0.131 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.095 5.228 0.720 1.00 0.00 H new ATOM 321 N VAL A 22 1.277 1.599 -3.173 1.00 0.00 N ATOM 322 CA VAL A 22 0.966 0.227 -3.463 1.00 0.00 C ATOM 323 C VAL A 22 1.181 -0.641 -2.249 1.00 0.00 C ATOM 324 O VAL A 22 2.049 -0.351 -1.403 1.00 0.00 O ATOM 325 CB VAL A 22 1.781 -0.321 -4.673 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.336 0.335 -5.968 1.00 0.00 C ATOM 327 CG2 VAL A 22 3.274 -0.096 -4.469 1.00 0.00 C ATOM 0 H VAL A 22 2.221 1.756 -2.820 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.088 0.194 -3.739 1.00 0.00 H new ATOM 0 HB VAL A 22 1.592 -1.393 -4.739 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.920 -0.064 -6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.279 0.129 -6.136 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.489 1.412 -5.902 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.821 -0.487 -5.327 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.471 0.971 -4.369 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.599 -0.611 -3.565 1.00 0.00 H new ATOM 337 N CYS A 23 0.393 -1.681 -2.150 1.00 0.00 N ATOM 338 CA CYS A 23 0.457 -2.611 -1.054 1.00 0.00 C ATOM 339 C CYS A 23 1.685 -3.494 -1.232 1.00 0.00 C ATOM 340 O CYS A 23 1.660 -4.472 -1.993 1.00 0.00 O ATOM 341 CB CYS A 23 -0.833 -3.453 -1.021 1.00 0.00 C ATOM 342 SG CYS A 23 -0.968 -4.625 0.369 1.00 0.00 S ATOM 0 H CYS A 23 -0.322 -1.908 -2.841 1.00 0.00 H new ATOM 0 HA CYS A 23 0.540 -2.080 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.687 -2.777 -0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.905 -4.012 -1.954 1.00 0.00 H new ATOM 347 N SER A 24 2.784 -3.097 -0.619 1.00 0.00 N ATOM 348 CA SER A 24 4.010 -3.802 -0.740 1.00 0.00 C ATOM 349 C SER A 24 3.992 -5.110 0.044 1.00 0.00 C ATOM 350 O SER A 24 3.716 -5.120 1.225 1.00 0.00 O ATOM 351 CB SER A 24 5.080 -2.879 -0.271 1.00 0.00 C ATOM 352 OG SER A 24 5.014 -1.702 -1.037 1.00 0.00 O ATOM 0 H SER A 24 2.834 -2.270 -0.024 1.00 0.00 H new ATOM 0 HA SER A 24 4.188 -4.095 -1.775 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.949 -2.652 0.787 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.059 -3.347 -0.377 1.00 0.00 H new ATOM 0 HG SER A 24 4.830 -1.930 -1.972 1.00 0.00 H new ATOM 358 N ARG A 25 4.320 -6.187 -0.632 1.00 0.00 N ATOM 359 CA ARG A 25 4.299 -7.521 -0.112 1.00 0.00 C ATOM 360 C ARG A 25 5.326 -7.712 1.016 1.00 0.00 C ATOM 361 O ARG A 25 5.009 -8.265 2.064 1.00 0.00 O ATOM 362 CB ARG A 25 4.602 -8.462 -1.268 1.00 0.00 C ATOM 363 CG ARG A 25 4.686 -9.916 -0.910 1.00 0.00 C ATOM 364 CD ARG A 25 3.348 -10.488 -0.476 1.00 0.00 C ATOM 365 NE ARG A 25 2.360 -10.474 -1.565 1.00 0.00 N ATOM 366 CZ ARG A 25 1.115 -10.957 -1.476 1.00 0.00 C ATOM 367 NH1 ARG A 25 0.662 -11.436 -0.311 1.00 0.00 N ATOM 368 NH2 ARG A 25 0.320 -10.942 -2.543 1.00 0.00 N ATOM 0 H ARG A 25 4.622 -6.147 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 25 3.320 -7.730 0.320 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.831 -8.337 -2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.547 -8.162 -1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.056 -10.477 -1.768 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.411 -10.047 -0.107 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.488 -11.511 -0.127 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.965 -9.913 0.367 1.00 0.00 H new ATOM 0 HE ARG A 25 2.645 -10.065 -2.455 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.266 -11.433 0.511 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.287 -11.804 -0.245 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.660 -10.563 -3.427 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.629 -11.310 -2.477 1.00 0.00 H new ATOM 382 N LEU A 26 6.535 -7.242 0.792 1.00 0.00 N ATOM 383 CA LEU A 26 7.632 -7.408 1.751 1.00 0.00 C ATOM 384 C LEU A 26 7.429 -6.552 2.990 1.00 0.00 C ATOM 385 O LEU A 26 7.853 -6.910 4.098 1.00 0.00 O ATOM 386 CB LEU A 26 8.962 -7.042 1.087 1.00 0.00 C ATOM 387 CG LEU A 26 10.216 -7.112 1.967 1.00 0.00 C ATOM 388 CD1 LEU A 26 10.482 -8.534 2.441 1.00 0.00 C ATOM 389 CD2 LEU A 26 11.412 -6.560 1.224 1.00 0.00 C ATOM 0 H LEU A 26 6.795 -6.734 -0.054 1.00 0.00 H new ATOM 0 HA LEU A 26 7.647 -8.453 2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.109 -7.703 0.233 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.878 -6.029 0.695 1.00 0.00 H new ATOM 0 HG LEU A 26 10.043 -6.498 2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.378 -8.549 3.062 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.631 -8.889 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.628 -9.184 1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.294 -6.616 1.862 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.580 -7.145 0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.225 -5.521 0.955 1.00 0.00 H new ATOM 401 N HIS A 27 6.776 -5.445 2.806 1.00 0.00 N ATOM 402 CA HIS A 27 6.583 -4.495 3.885 1.00 0.00 C ATOM 403 C HIS A 27 5.264 -4.760 4.579 1.00 0.00 C ATOM 404 O HIS A 27 5.094 -4.443 5.762 1.00 0.00 O ATOM 405 CB HIS A 27 6.610 -3.061 3.340 1.00 0.00 C ATOM 406 CG HIS A 27 7.884 -2.681 2.627 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.281 -2.935 1.353 1.00 0.00 N flip ATOM 408 CD2 HIS A 27 8.890 -1.936 3.191 1.00 0.00 C flip ATOM 409 CE1 HIS A 27 9.514 -2.346 1.130 1.00 0.00 C flip ATOM 410 NE2 HIS A 27 9.840 -1.756 2.266 1.00 0.00 N flip ATOM 0 H HIS A 27 6.361 -5.167 1.917 1.00 0.00 H new ATOM 0 HA HIS A 27 7.393 -4.613 4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.773 -2.932 2.653 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.453 -2.369 4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.911 -1.561 4.204 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.090 -2.365 0.217 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.702 -1.232 2.418 1.00 0.00 H new ATOM 418 N ARG A 28 4.341 -5.349 3.815 1.00 0.00 N ATOM 419 CA ARG A 28 2.975 -5.668 4.224 1.00 0.00 C ATOM 420 C ARG A 28 2.142 -4.415 4.393 1.00 0.00 C ATOM 421 O ARG A 28 1.052 -4.454 4.958 1.00 0.00 O ATOM 422 CB ARG A 28 2.923 -6.559 5.466 1.00 0.00 C ATOM 423 CG ARG A 28 3.503 -7.943 5.247 1.00 0.00 C ATOM 424 CD ARG A 28 3.393 -8.777 6.499 1.00 0.00 C ATOM 425 NE ARG A 28 2.002 -8.954 6.932 1.00 0.00 N ATOM 426 CZ ARG A 28 1.623 -9.167 8.204 1.00 0.00 C ATOM 427 NH1 ARG A 28 2.533 -9.170 9.176 1.00 0.00 N ATOM 428 NH2 ARG A 28 0.337 -9.354 8.498 1.00 0.00 N ATOM 0 H ARG A 28 4.536 -5.628 2.853 1.00 0.00 H new ATOM 0 HA ARG A 28 2.534 -6.250 3.415 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.466 -6.071 6.276 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.887 -6.656 5.790 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.978 -8.437 4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.549 -7.861 4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.843 -9.754 6.322 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.962 -8.304 7.299 1.00 0.00 H new ATOM 0 HE ARG A 28 1.273 -8.913 6.219 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.516 -9.011 8.955 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.247 -9.331 10.142 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.363 -9.336 7.757 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.053 -9.515 9.464 1.00 0.00 H new ATOM 442 N TRP A 29 2.623 -3.321 3.834 1.00 0.00 N ATOM 443 CA TRP A 29 1.936 -2.069 3.934 1.00 0.00 C ATOM 444 C TRP A 29 1.954 -1.314 2.627 1.00 0.00 C ATOM 445 O TRP A 29 2.787 -1.579 1.746 1.00 0.00 O ATOM 446 CB TRP A 29 2.463 -1.182 5.097 1.00 0.00 C ATOM 447 CG TRP A 29 3.910 -0.709 5.041 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.555 -0.072 4.008 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.856 -0.764 6.116 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.848 0.232 4.373 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.053 -0.176 5.659 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.812 -1.267 7.420 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.185 -0.074 6.459 1.00 0.00 C ATOM 454 CZ3 TRP A 29 5.938 -1.164 8.213 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.108 -0.572 7.729 1.00 0.00 C ATOM 0 H TRP A 29 3.494 -3.285 3.304 1.00 0.00 H new ATOM 0 HA TRP A 29 0.900 -2.314 4.168 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.826 -0.300 5.158 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.329 -1.736 6.026 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.113 0.157 3.050 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.540 0.688 3.778 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.913 -1.728 7.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.092 0.382 6.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.914 -1.547 9.223 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.972 -0.507 8.374 1.00 0.00 H new ATOM 466 N CYS A 30 1.032 -0.400 2.497 1.00 0.00 N ATOM 467 CA CYS A 30 0.968 0.481 1.356 1.00 0.00 C ATOM 468 C CYS A 30 2.048 1.509 1.442 1.00 0.00 C ATOM 469 O CYS A 30 1.957 2.459 2.228 1.00 0.00 O ATOM 470 CB CYS A 30 -0.375 1.161 1.276 1.00 0.00 C ATOM 471 SG CYS A 30 -1.722 0.111 0.692 1.00 0.00 S ATOM 0 H CYS A 30 0.296 -0.242 3.185 1.00 0.00 H new ATOM 0 HA CYS A 30 1.108 -0.118 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.633 1.542 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.291 2.023 0.614 1.00 0.00 H new ATOM 476 N LYS A 31 3.064 1.339 0.657 1.00 0.00 N ATOM 477 CA LYS A 31 4.172 2.213 0.735 1.00 0.00 C ATOM 478 C LYS A 31 4.158 3.165 -0.437 1.00 0.00 C ATOM 479 O LYS A 31 3.565 2.868 -1.488 1.00 0.00 O ATOM 480 CB LYS A 31 5.496 1.433 0.818 1.00 0.00 C ATOM 481 CG LYS A 31 6.127 0.995 -0.498 1.00 0.00 C ATOM 482 CD LYS A 31 7.487 0.349 -0.234 1.00 0.00 C ATOM 483 CE LYS A 31 8.189 -0.096 -1.512 1.00 0.00 C ATOM 484 NZ LYS A 31 7.569 -1.295 -2.116 1.00 0.00 N ATOM 0 H LYS A 31 3.142 0.601 -0.043 1.00 0.00 H new ATOM 0 HA LYS A 31 4.093 2.797 1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.219 2.050 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.327 0.543 1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.472 0.288 -1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.245 1.854 -1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.123 1.057 0.297 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.354 -0.512 0.421 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.171 0.720 -2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.236 -0.305 -1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.516 -1.176 -3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.144 -2.133 -1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.610 -1.421 -1.733 1.00 0.00 H new ATOM 498 N TYR A 32 4.774 4.297 -0.245 1.00 0.00 N ATOM 499 CA TYR A 32 4.877 5.305 -1.267 1.00 0.00 C ATOM 500 C TYR A 32 5.993 4.923 -2.199 1.00 0.00 C ATOM 501 O TYR A 32 7.113 4.662 -1.748 1.00 0.00 O ATOM 502 CB TYR A 32 5.191 6.672 -0.642 1.00 0.00 C ATOM 503 CG TYR A 32 4.121 7.220 0.274 1.00 0.00 C ATOM 504 CD1 TYR A 32 3.224 8.168 -0.176 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.016 6.796 1.587 1.00 0.00 C ATOM 506 CE1 TYR A 32 2.253 8.681 0.656 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.051 7.297 2.422 1.00 0.00 C ATOM 508 CZ TYR A 32 2.172 8.240 1.955 1.00 0.00 C ATOM 509 OH TYR A 32 1.218 8.747 2.788 1.00 0.00 O ATOM 0 H TYR A 32 5.224 4.551 0.634 1.00 0.00 H new ATOM 0 HA TYR A 32 3.931 5.374 -1.804 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.122 6.592 -0.081 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.363 7.390 -1.444 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.284 8.513 -1.198 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.708 6.056 1.961 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.560 9.424 0.290 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.983 6.951 3.443 1.00 0.00 H new ATOM 0 HH TYR A 32 0.430 9.004 2.265 1.00 0.00 H new ATOM 519 N VAL A 33 5.703 4.839 -3.462 1.00 0.00 N ATOM 520 CA VAL A 33 6.723 4.513 -4.424 1.00 0.00 C ATOM 521 C VAL A 33 7.014 5.683 -5.350 1.00 0.00 C ATOM 522 O VAL A 33 6.473 5.806 -6.453 1.00 0.00 O ATOM 523 CB VAL A 33 6.469 3.183 -5.197 1.00 0.00 C ATOM 524 CG1 VAL A 33 6.625 1.997 -4.263 1.00 0.00 C ATOM 525 CG2 VAL A 33 5.083 3.155 -5.813 1.00 0.00 C ATOM 0 H VAL A 33 4.774 4.990 -3.854 1.00 0.00 H new ATOM 0 HA VAL A 33 7.626 4.323 -3.844 1.00 0.00 H new ATOM 0 HB VAL A 33 7.205 3.123 -5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.445 1.074 -4.814 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.636 1.985 -3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.906 2.079 -3.448 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.940 2.214 -6.344 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.334 3.246 -5.027 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.978 3.985 -6.511 1.00 0.00 H new ATOM 535 N PHE A 34 7.799 6.583 -4.845 1.00 0.00 N ATOM 536 CA PHE A 34 8.227 7.751 -5.567 1.00 0.00 C ATOM 537 C PHE A 34 9.726 7.796 -5.488 1.00 0.00 C ATOM 538 O PHE A 34 10.391 7.314 -6.410 1.00 0.00 O ATOM 539 CB PHE A 34 7.644 9.044 -4.959 1.00 0.00 C ATOM 540 CG PHE A 34 6.145 9.176 -5.011 1.00 0.00 C ATOM 541 CD1 PHE A 34 5.346 8.551 -4.070 1.00 0.00 C ATOM 542 CD2 PHE A 34 5.542 9.946 -5.986 1.00 0.00 C ATOM 543 CE1 PHE A 34 3.975 8.687 -4.104 1.00 0.00 C ATOM 544 CE2 PHE A 34 4.174 10.084 -6.026 1.00 0.00 C ATOM 545 CZ PHE A 34 3.391 9.455 -5.084 1.00 0.00 C ATOM 546 OXT PHE A 34 10.256 8.246 -4.452 1.00 0.00 O ATOM 0 H PHE A 34 8.171 6.529 -3.897 1.00 0.00 H new ATOM 0 HA PHE A 34 7.876 7.690 -6.597 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.959 9.107 -3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.083 9.897 -5.477 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.803 7.949 -3.299 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.151 10.445 -6.725 1.00 0.00 H new ATOM 0 HE1 PHE A 34 3.362 8.193 -3.365 1.00 0.00 H new ATOM 0 HE2 PHE A 34 3.714 10.686 -6.796 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.317 9.565 -5.115 1.00 0.00 H new TER 556 PHE A 34