USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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 2 ASN : amide:sc= 0.179 K(o=-0.15,f=-4.6!) USER MOD Set 1.2: A 14 ASN : amide:sc=-0.00288 K(o=-0.15,f=-1.5) USER MOD Set 1.3: A 15 HIS : no HD1:sc= -0.326 K(o=-0.15,f=-1.5!) USER MOD Single : A 1 PHE N :NH3+ 144:sc= 0.0745 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= 1.87 (180deg=0.982) USER MOD Single : A 17 LYS NZ :NH3+ 128:sc= 1.1 (180deg=-0.737) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.463 8.810 -6.511 1.00 0.00 N ATOM 2 CA PHE A 1 2.568 7.484 -5.859 1.00 0.00 C ATOM 3 C PHE A 1 1.177 6.964 -5.523 1.00 0.00 C ATOM 4 O PHE A 1 0.266 7.747 -5.264 1.00 0.00 O ATOM 5 CB PHE A 1 3.416 7.587 -4.585 1.00 0.00 C ATOM 6 CG PHE A 1 3.750 6.258 -3.966 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.750 5.461 -4.501 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.063 5.805 -2.850 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.058 4.239 -3.935 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.367 4.584 -2.281 1.00 0.00 C ATOM 11 CZ PHE A 1 4.366 3.800 -2.825 1.00 0.00 C ATOM 0 H1 PHE A 1 3.257 9.409 -6.209 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.491 8.692 -7.544 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.566 9.261 -6.239 1.00 0.00 H new ATOM 0 HA PHE A 1 3.052 6.788 -6.544 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.343 8.111 -4.819 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.882 8.194 -3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.295 5.799 -5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.281 6.414 -2.421 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.840 3.628 -4.361 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.824 4.242 -1.412 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.605 2.845 -2.382 1.00 0.00 H new ATOM 23 N ASN A 2 1.016 5.649 -5.533 1.00 0.00 N ATOM 24 CA ASN A 2 -0.267 5.027 -5.229 1.00 0.00 C ATOM 25 C ASN A 2 -0.368 4.692 -3.744 1.00 0.00 C ATOM 26 O ASN A 2 -0.456 3.526 -3.360 1.00 0.00 O ATOM 27 CB ASN A 2 -0.484 3.760 -6.074 1.00 0.00 C ATOM 28 CG ASN A 2 0.778 2.932 -6.268 1.00 0.00 C ATOM 29 OD1 ASN A 2 1.730 3.019 -5.491 1.00 0.00 O ATOM 30 ND2 ASN A 2 0.792 2.118 -7.313 1.00 0.00 N ATOM 0 H ASN A 2 1.762 4.988 -5.750 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.049 5.744 -5.480 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.244 3.141 -5.597 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.873 4.047 -7.051 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.610 1.537 -7.496 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.015 2.073 -7.935 1.00 0.00 H new ATOM 37 N TRP A 3 -0.373 5.731 -2.914 1.00 0.00 N ATOM 38 CA TRP A 3 -0.463 5.570 -1.462 1.00 0.00 C ATOM 39 C TRP A 3 -1.769 4.886 -1.073 1.00 0.00 C ATOM 40 O TRP A 3 -1.885 4.295 0.001 1.00 0.00 O ATOM 41 CB TRP A 3 -0.349 6.932 -0.764 1.00 0.00 C ATOM 42 CG TRP A 3 -1.265 7.981 -1.329 1.00 0.00 C ATOM 43 CD1 TRP A 3 -0.985 8.855 -2.339 1.00 0.00 C ATOM 44 CD2 TRP A 3 -2.607 8.268 -0.912 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.071 9.659 -2.583 1.00 0.00 N ATOM 46 CE2 TRP A 3 -3.077 9.321 -1.718 1.00 0.00 C ATOM 47 CE3 TRP A 3 -3.457 7.734 0.063 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -4.358 9.851 -1.579 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -4.727 8.261 0.199 1.00 0.00 C ATOM 50 CH2 TRP A 3 -5.168 9.310 -0.618 1.00 0.00 C ATOM 0 H TRP A 3 -0.315 6.701 -3.223 1.00 0.00 H new ATOM 0 HA TRP A 3 0.365 4.939 -1.138 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.567 6.806 0.297 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.680 7.283 -0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.046 8.907 -2.869 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.120 10.389 -3.293 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.126 6.925 0.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.700 10.660 -2.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.391 7.857 0.948 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.167 9.699 -0.487 1.00 0.00 H new ATOM 61 N ARG A 4 -2.742 4.953 -1.975 1.00 0.00 N ATOM 62 CA ARG A 4 -4.049 4.347 -1.760 1.00 0.00 C ATOM 63 C ARG A 4 -3.932 2.849 -1.575 1.00 0.00 C ATOM 64 O ARG A 4 -4.801 2.212 -0.988 1.00 0.00 O ATOM 65 CB ARG A 4 -4.977 4.656 -2.927 1.00 0.00 C ATOM 66 CG ARG A 4 -5.789 5.927 -2.743 1.00 0.00 C ATOM 67 CD ARG A 4 -6.625 6.239 -3.972 1.00 0.00 C ATOM 68 NE ARG A 4 -7.384 7.482 -3.819 1.00 0.00 N ATOM 69 CZ ARG A 4 -7.481 8.419 -4.763 1.00 0.00 C ATOM 70 NH1 ARG A 4 -6.859 8.260 -5.929 1.00 0.00 N ATOM 71 NH2 ARG A 4 -8.201 9.514 -4.542 1.00 0.00 N ATOM 0 H ARG A 4 -2.647 5.428 -2.873 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.469 4.773 -0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.384 4.743 -3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.659 3.817 -3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.441 5.821 -1.876 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.118 6.761 -2.537 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.974 6.317 -4.843 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.313 5.415 -4.161 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.869 7.641 -2.936 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.307 7.420 -6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.935 8.978 -6.649 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.680 9.638 -3.650 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.275 10.230 -5.264 1.00 0.00 H new ATOM 85 N CYS A 5 -2.854 2.302 -2.089 1.00 0.00 N ATOM 86 CA CYS A 5 -2.578 0.882 -1.965 1.00 0.00 C ATOM 87 C CYS A 5 -2.503 0.479 -0.504 1.00 0.00 C ATOM 88 O CYS A 5 -2.912 -0.613 -0.130 1.00 0.00 O ATOM 89 CB CYS A 5 -1.255 0.539 -2.635 1.00 0.00 C ATOM 90 SG CYS A 5 -1.406 0.057 -4.381 1.00 0.00 S ATOM 0 H CYS A 5 -2.144 2.823 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.389 0.340 -2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.591 1.400 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.782 -0.275 -2.085 1.00 0.00 H new ATOM 95 N CYS A 6 -2.012 1.386 0.323 1.00 0.00 N ATOM 96 CA CYS A 6 -1.862 1.114 1.746 1.00 0.00 C ATOM 97 C CYS A 6 -3.214 1.111 2.453 1.00 0.00 C ATOM 98 O CYS A 6 -3.314 0.762 3.629 1.00 0.00 O ATOM 99 CB CYS A 6 -0.908 2.129 2.373 1.00 0.00 C ATOM 100 SG CYS A 6 0.690 2.244 1.501 1.00 0.00 S ATOM 0 H CYS A 6 -1.710 2.317 0.036 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.435 0.119 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.383 3.110 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.729 1.856 3.413 1.00 0.00 H new ATOM 105 N LEU A 7 -4.254 1.490 1.727 1.00 0.00 N ATOM 106 CA LEU A 7 -5.604 1.488 2.266 1.00 0.00 C ATOM 107 C LEU A 7 -6.299 0.200 1.850 1.00 0.00 C ATOM 108 O LEU A 7 -7.368 -0.145 2.348 1.00 0.00 O ATOM 109 CB LEU A 7 -6.388 2.706 1.772 1.00 0.00 C ATOM 110 CG LEU A 7 -5.744 4.062 2.071 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.528 5.182 1.404 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.658 4.293 3.574 1.00 0.00 C ATOM 0 H LEU A 7 -4.188 1.804 0.759 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.559 1.543 3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.525 2.617 0.694 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.380 2.686 2.222 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.732 4.060 1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.056 6.139 1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.540 5.026 0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.551 5.185 1.781 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.198 5.262 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.660 4.275 4.003 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.055 3.507 4.029 1.00 0.00 H new ATOM 124 N ILE A 8 -5.650 -0.513 0.943 1.00 0.00 N ATOM 125 CA ILE A 8 -6.155 -1.775 0.424 1.00 0.00 C ATOM 126 C ILE A 8 -5.226 -2.902 0.857 1.00 0.00 C ATOM 127 O ILE A 8 -4.114 -3.011 0.356 1.00 0.00 O ATOM 128 CB ILE A 8 -6.238 -1.757 -1.120 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.003 -0.519 -1.600 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.905 -3.027 -1.632 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.875 -0.266 -3.087 1.00 0.00 C ATOM 0 H ILE A 8 -4.754 -0.232 0.544 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.158 -1.930 0.821 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.225 -1.714 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.057 -0.634 -1.349 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.640 0.355 -1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.955 -2.998 -2.720 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.324 -3.895 -1.319 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.913 -3.098 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.442 0.626 -3.355 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.826 -0.119 -3.342 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.265 -1.123 -3.637 1.00 0.00 H new ATOM 143 N PRO A 9 -5.686 -3.759 1.786 1.00 0.00 N ATOM 144 CA PRO A 9 -4.899 -4.881 2.331 1.00 0.00 C ATOM 145 C PRO A 9 -4.101 -5.659 1.281 1.00 0.00 C ATOM 146 O PRO A 9 -2.980 -6.092 1.545 1.00 0.00 O ATOM 147 CB PRO A 9 -5.968 -5.771 2.955 1.00 0.00 C ATOM 148 CG PRO A 9 -7.029 -4.823 3.395 1.00 0.00 C ATOM 149 CD PRO A 9 -7.037 -3.704 2.385 1.00 0.00 C ATOM 0 HA PRO A 9 -4.135 -4.526 3.023 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.354 -6.493 2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.570 -6.340 3.795 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.000 -5.317 3.437 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.821 -4.443 4.395 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.814 -3.849 1.634 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.226 -2.740 2.857 1.00 0.00 H new ATOM 157 N ALA A 10 -4.676 -5.820 0.095 1.00 0.00 N ATOM 158 CA ALA A 10 -4.018 -6.548 -0.985 1.00 0.00 C ATOM 159 C ALA A 10 -2.789 -5.802 -1.508 1.00 0.00 C ATOM 160 O ALA A 10 -1.749 -6.404 -1.758 1.00 0.00 O ATOM 161 CB ALA A 10 -4.999 -6.808 -2.118 1.00 0.00 C ATOM 0 H ALA A 10 -5.598 -5.456 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.676 -7.501 -0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.496 -7.352 -2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.835 -7.401 -1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.370 -5.858 -2.503 1.00 0.00 H new ATOM 167 N CYS A 11 -2.901 -4.486 -1.646 1.00 0.00 N ATOM 168 CA CYS A 11 -1.792 -3.688 -2.156 1.00 0.00 C ATOM 169 C CYS A 11 -0.902 -3.213 -1.009 1.00 0.00 C ATOM 170 O CYS A 11 0.282 -2.931 -1.197 1.00 0.00 O ATOM 171 CB CYS A 11 -2.315 -2.495 -2.968 1.00 0.00 C ATOM 172 SG CYS A 11 -1.198 -1.964 -4.314 1.00 0.00 S ATOM 0 H CYS A 11 -3.739 -3.953 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.192 -4.314 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.283 -2.756 -3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.480 -1.654 -2.294 1.00 0.00 H new ATOM 177 N ARG A 12 -1.483 -3.139 0.184 1.00 0.00 N ATOM 178 CA ARG A 12 -0.762 -2.719 1.379 1.00 0.00 C ATOM 179 C ARG A 12 0.325 -3.724 1.708 1.00 0.00 C ATOM 180 O ARG A 12 1.381 -3.371 2.218 1.00 0.00 O ATOM 181 CB ARG A 12 -1.725 -2.600 2.560 1.00 0.00 C ATOM 182 CG ARG A 12 -1.065 -2.137 3.852 1.00 0.00 C ATOM 183 CD ARG A 12 -1.955 -2.387 5.060 1.00 0.00 C ATOM 184 NE ARG A 12 -2.995 -1.368 5.201 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.887 -1.329 6.192 1.00 0.00 C ATOM 186 NH1 ARG A 12 -3.883 -2.266 7.138 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.782 -0.348 6.234 1.00 0.00 N ATOM 0 H ARG A 12 -2.463 -3.368 0.349 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.308 -1.746 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.519 -1.901 2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.196 -3.568 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.117 -2.659 3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.836 -1.074 3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.420 -3.368 4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.343 -2.406 5.962 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.041 -0.636 4.492 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.195 -3.019 7.107 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.568 -2.231 7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.785 0.371 5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.466 -0.314 6.990 1.00 0.00 H new ATOM 201 N ARG A 13 0.039 -4.979 1.411 1.00 0.00 N ATOM 202 CA ARG A 13 0.982 -6.066 1.652 1.00 0.00 C ATOM 203 C ARG A 13 2.261 -5.869 0.839 1.00 0.00 C ATOM 204 O ARG A 13 3.349 -6.234 1.279 1.00 0.00 O ATOM 205 CB ARG A 13 0.339 -7.411 1.301 1.00 0.00 C ATOM 206 CG ARG A 13 1.175 -8.613 1.711 1.00 0.00 C ATOM 207 CD ARG A 13 1.294 -8.716 3.223 1.00 0.00 C ATOM 208 NE ARG A 13 2.243 -9.753 3.630 1.00 0.00 N ATOM 209 CZ ARG A 13 1.979 -10.688 4.543 1.00 0.00 C ATOM 210 NH1 ARG A 13 0.790 -10.722 5.138 1.00 0.00 N ATOM 211 NH2 ARG A 13 2.904 -11.588 4.861 1.00 0.00 N ATOM 0 H ARG A 13 -0.845 -5.276 0.999 1.00 0.00 H new ATOM 0 HA ARG A 13 1.244 -6.061 2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.636 -7.475 1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.164 -7.451 0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.723 -9.524 1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.169 -8.534 1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.612 -7.755 3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.315 -8.933 3.650 1.00 0.00 H new ATOM 0 HE ARG A 13 3.162 -9.761 3.188 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.079 -10.032 4.896 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.589 -11.438 5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.817 -11.564 4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.701 -12.303 5.560 1.00 0.00 H new ATOM 225 N ASN A 14 2.119 -5.274 -0.337 1.00 0.00 N ATOM 226 CA ASN A 14 3.257 -5.026 -1.216 1.00 0.00 C ATOM 227 C ASN A 14 3.889 -3.671 -0.907 1.00 0.00 C ATOM 228 O ASN A 14 5.086 -3.467 -1.101 1.00 0.00 O ATOM 229 CB ASN A 14 2.807 -5.081 -2.683 1.00 0.00 C ATOM 230 CG ASN A 14 3.865 -4.582 -3.655 1.00 0.00 C ATOM 231 OD1 ASN A 14 3.887 -3.404 -4.016 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.740 -5.474 -4.092 1.00 0.00 N ATOM 0 H ASN A 14 1.224 -4.952 -0.707 1.00 0.00 H new ATOM 0 HA ASN A 14 4.005 -5.800 -1.045 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.545 -6.108 -2.937 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.903 -4.483 -2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.466 -5.195 -4.752 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.688 -6.440 -3.769 1.00 0.00 H new ATOM 239 N HIS A 15 3.085 -2.753 -0.393 1.00 0.00 N ATOM 240 CA HIS A 15 3.567 -1.416 -0.069 1.00 0.00 C ATOM 241 C HIS A 15 3.750 -1.263 1.433 1.00 0.00 C ATOM 242 O HIS A 15 3.698 -0.157 1.975 1.00 0.00 O ATOM 243 CB HIS A 15 2.601 -0.350 -0.599 1.00 0.00 C ATOM 244 CG HIS A 15 2.569 -0.267 -2.095 1.00 0.00 C ATOM 245 ND1 HIS A 15 3.179 0.743 -2.807 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.003 -1.081 -3.015 1.00 0.00 C ATOM 247 CE1 HIS A 15 2.990 0.544 -4.099 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.279 -0.556 -4.251 1.00 0.00 N ATOM 0 H HIS A 15 2.097 -2.907 -0.191 1.00 0.00 H new ATOM 0 HA HIS A 15 4.534 -1.276 -0.552 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.597 -0.566 -0.233 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.886 0.621 -0.195 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.438 -1.979 -2.813 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.356 1.175 -4.896 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.983 -0.952 -5.143 1.00 0.00 H new ATOM 257 N LYS A 16 3.993 -2.384 2.093 1.00 0.00 N ATOM 258 CA LYS A 16 4.179 -2.407 3.536 1.00 0.00 C ATOM 259 C LYS A 16 5.503 -1.759 3.925 1.00 0.00 C ATOM 260 O LYS A 16 5.684 -1.322 5.066 1.00 0.00 O ATOM 261 CB LYS A 16 4.119 -3.850 4.052 1.00 0.00 C ATOM 262 CG LYS A 16 4.115 -3.960 5.567 1.00 0.00 C ATOM 263 CD LYS A 16 2.908 -3.262 6.176 1.00 0.00 C ATOM 264 CE LYS A 16 3.247 -2.640 7.521 1.00 0.00 C ATOM 265 NZ LYS A 16 4.212 -1.515 7.384 1.00 0.00 N ATOM 0 H LYS A 16 4.067 -3.299 1.647 1.00 0.00 H new ATOM 0 HA LYS A 16 3.374 -1.833 3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.222 -4.329 3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.973 -4.402 3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.112 -5.011 5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.029 -3.522 5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.551 -2.489 5.495 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.095 -3.978 6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.334 -2.280 7.995 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.668 -3.402 8.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.770 -1.428 8.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.849 -1.700 6.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.692 -0.630 7.216 1.00 0.00 H new ATOM 279 N LYS A 17 6.426 -1.701 2.978 1.00 0.00 N ATOM 280 CA LYS A 17 7.726 -1.101 3.225 1.00 0.00 C ATOM 281 C LYS A 17 7.615 0.406 3.257 1.00 0.00 C ATOM 282 O LYS A 17 8.168 1.064 4.142 1.00 0.00 O ATOM 283 CB LYS A 17 8.725 -1.514 2.147 1.00 0.00 C ATOM 284 CG LYS A 17 10.163 -1.126 2.469 1.00 0.00 C ATOM 285 CD LYS A 17 10.539 -1.486 3.899 1.00 0.00 C ATOM 286 CE LYS A 17 11.493 -0.467 4.504 1.00 0.00 C ATOM 287 NZ LYS A 17 10.904 0.903 4.539 1.00 0.00 N ATOM 0 H LYS A 17 6.299 -2.062 2.033 1.00 0.00 H new ATOM 0 HA LYS A 17 8.081 -1.456 4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.671 -2.594 2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.437 -1.056 1.201 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.839 -1.630 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.293 -0.054 2.318 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.637 -1.546 4.508 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.002 -2.473 3.916 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.756 -0.774 5.516 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.417 -0.449 3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.981 1.290 5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.417 1.519 3.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.902 0.857 4.263 1.00 0.00 H new ATOM 301 N PHE A 18 6.929 0.938 2.268 1.00 0.00 N ATOM 302 CA PHE A 18 6.722 2.373 2.163 1.00 0.00 C ATOM 303 C PHE A 18 5.838 2.860 3.303 1.00 0.00 C ATOM 304 O PHE A 18 6.186 3.796 4.019 1.00 0.00 O ATOM 305 CB PHE A 18 6.081 2.721 0.817 1.00 0.00 C ATOM 306 CG PHE A 18 6.126 4.187 0.488 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.209 4.724 -0.191 1.00 0.00 C ATOM 308 CD2 PHE A 18 5.086 5.028 0.855 1.00 0.00 C ATOM 309 CE1 PHE A 18 7.254 6.072 -0.496 1.00 0.00 C ATOM 310 CE2 PHE A 18 5.127 6.375 0.552 1.00 0.00 C ATOM 311 CZ PHE A 18 6.212 6.899 -0.125 1.00 0.00 C ATOM 0 H PHE A 18 6.501 0.396 1.518 1.00 0.00 H new ATOM 0 HA PHE A 18 7.690 2.870 2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.588 2.165 0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.042 2.391 0.823 1.00 0.00 H new ATOM 0 HD1 PHE A 18 8.027 4.082 -0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.235 4.625 1.384 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.104 6.478 -1.024 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.311 7.019 0.844 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.245 7.952 -0.363 1.00 0.00 H new ATOM 321 N CYS A 19 4.706 2.196 3.483 1.00 0.00 N ATOM 322 CA CYS A 19 3.768 2.573 4.528 1.00 0.00 C ATOM 323 C CYS A 19 4.057 1.809 5.816 1.00 0.00 C ATOM 324 O CYS A 19 3.473 0.751 6.077 1.00 0.00 O ATOM 325 CB CYS A 19 2.323 2.348 4.068 1.00 0.00 C ATOM 326 SG CYS A 19 1.815 3.438 2.696 1.00 0.00 S ATOM 0 H CYS A 19 4.416 1.396 2.921 1.00 0.00 H new ATOM 0 HA CYS A 19 3.895 3.636 4.732 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.207 1.309 3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.653 2.505 4.913 1.00 0.00 H new HETATM 331 N NH2 A 20 4.966 2.341 6.620 1.00 0.00 N TER 334 NH2 A 20