USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 166 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 14 ASN : amide:sc= 0 K(o=-0.42,f=-1.8) USER MOD Set 1.2: A 15 HIS :FLIP no HD1:sc= -0.421 F(o=-1.5,f=-0.42) USER MOD Set 2.1: A 1 PHE N :NH3+ -135:sc= -0.0276 (180deg=-0.546) USER MOD Set 2.2: A 2 ASN :FLIP amide:sc= 0 F(o=-1.2,f=-0.028) USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= -0.124 (180deg=-0.596) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= -0.022 (180deg=-0.289) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.332 -5.406 17.896 1.00 0.00 N ATOM 2 CA PHE A 1 -8.034 -4.750 17.582 1.00 0.00 C ATOM 3 C PHE A 1 -7.590 -5.164 16.181 1.00 0.00 C ATOM 4 O PHE A 1 -8.006 -4.527 15.238 1.00 0.00 O ATOM 5 CB PHE A 1 -6.983 -5.166 18.653 1.00 0.00 C ATOM 6 CG PHE A 1 -5.568 -4.671 18.279 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.326 -3.343 17.971 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.515 -5.568 18.247 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.054 -2.924 17.637 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.246 -5.147 17.914 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.012 -3.824 17.608 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.977 -4.712 18.324 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.754 -5.777 17.021 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.173 -6.188 18.563 1.00 0.00 H new ATOM 0 HA PHE A 1 -8.137 -3.665 17.603 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -7.268 -4.757 19.622 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.975 -6.251 18.754 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -6.137 -2.631 17.992 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.689 -6.607 18.485 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.875 -1.886 17.397 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.432 -5.856 17.893 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.017 -3.495 17.347 1.00 0.00 H new ATOM 23 N ASN A 2 -6.779 -6.188 16.046 1.00 0.00 N ATOM 24 CA ASN A 2 -6.331 -6.605 14.675 1.00 0.00 C ATOM 25 C ASN A 2 -5.701 -5.376 13.997 1.00 0.00 C ATOM 26 O ASN A 2 -5.121 -4.518 14.639 1.00 0.00 O ATOM 27 CB ASN A 2 -7.576 -7.127 13.885 1.00 0.00 C ATOM 28 CG ASN A 2 -8.303 -8.198 14.707 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.173 -7.817 15.602 1.00 0.00 O flip ATOM 30 ND2 ASN A 2 -8.088 -9.381 14.542 1.00 0.00 N flip ATOM 0 H ASN A 2 -6.411 -6.748 16.815 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.593 -7.406 14.710 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.253 -6.301 13.668 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.262 -7.542 12.927 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.409 -9.683 13.844 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.586 -10.073 15.102 1.00 0.00 H new ATOM 37 N TRP A 3 -5.852 -5.353 12.709 1.00 0.00 N ATOM 38 CA TRP A 3 -5.325 -4.250 11.843 1.00 0.00 C ATOM 39 C TRP A 3 -6.339 -3.093 11.824 1.00 0.00 C ATOM 40 O TRP A 3 -6.161 -2.133 11.099 1.00 0.00 O ATOM 41 CB TRP A 3 -5.094 -4.784 10.382 1.00 0.00 C ATOM 42 CG TRP A 3 -5.342 -6.302 10.324 1.00 0.00 C ATOM 43 CD1 TRP A 3 -4.392 -7.279 10.237 1.00 0.00 C ATOM 44 CD2 TRP A 3 -6.567 -6.893 10.380 1.00 0.00 C ATOM 45 NE1 TRP A 3 -5.081 -8.394 10.244 1.00 0.00 N ATOM 46 CE2 TRP A 3 -6.390 -8.274 10.329 1.00 0.00 C ATOM 47 CE3 TRP A 3 -7.849 -6.352 10.487 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -7.493 -9.117 10.386 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -8.953 -7.198 10.546 1.00 0.00 C ATOM 50 CH2 TRP A 3 -8.772 -8.578 10.496 1.00 0.00 C ATOM 0 H TRP A 3 -6.340 -6.083 12.191 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.375 -3.894 12.242 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.763 -4.272 9.690 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.076 -4.562 10.063 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.320 -7.160 10.176 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.628 -9.306 10.187 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.984 -5.281 10.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.359 -10.188 10.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.947 -6.785 10.630 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.629 -9.234 10.543 1.00 0.00 H new ATOM 61 N ARG A 4 -7.377 -3.216 12.619 1.00 0.00 N ATOM 62 CA ARG A 4 -8.427 -2.150 12.686 1.00 0.00 C ATOM 63 C ARG A 4 -7.767 -0.822 13.074 1.00 0.00 C ATOM 64 O ARG A 4 -8.130 0.242 12.610 1.00 0.00 O ATOM 65 CB ARG A 4 -9.471 -2.503 13.744 1.00 0.00 C ATOM 66 CG ARG A 4 -10.237 -3.788 13.331 1.00 0.00 C ATOM 67 CD ARG A 4 -11.106 -4.313 14.498 1.00 0.00 C ATOM 68 NE ARG A 4 -11.996 -3.214 14.997 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.705 -2.509 16.065 1.00 0.00 C ATOM 70 NH1 ARG A 4 -10.613 -2.734 16.749 1.00 0.00 N ATOM 71 NH2 ARG A 4 -12.541 -1.574 16.421 1.00 0.00 N ATOM 0 H ARG A 4 -7.542 -4.017 13.229 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.911 -2.067 11.713 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.986 -2.654 14.708 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.171 -1.676 13.865 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.869 -3.578 12.468 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.527 -4.557 13.027 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.708 -5.159 14.165 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.469 -4.674 15.306 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.856 -3.008 14.489 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.969 -3.469 16.455 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.405 -2.175 17.576 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.387 -1.411 15.875 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.349 -1.005 17.246 1.00 0.00 H new ATOM 85 N CYS A 5 -6.799 -0.973 13.937 1.00 0.00 N ATOM 86 CA CYS A 5 -6.012 0.182 14.458 1.00 0.00 C ATOM 87 C CYS A 5 -5.150 0.738 13.321 1.00 0.00 C ATOM 88 O CYS A 5 -5.016 1.937 13.183 1.00 0.00 O ATOM 89 CB CYS A 5 -5.142 -0.318 15.601 1.00 0.00 C ATOM 90 SG CYS A 5 -4.450 0.876 16.774 1.00 0.00 S ATOM 0 H CYS A 5 -6.513 -1.877 14.314 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.664 0.976 14.823 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.732 -1.035 16.172 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.309 -0.868 15.163 1.00 0.00 H new ATOM 95 N CYS A 6 -4.598 -0.161 12.539 1.00 0.00 N ATOM 96 CA CYS A 6 -3.731 0.249 11.383 1.00 0.00 C ATOM 97 C CYS A 6 -4.471 1.142 10.370 1.00 0.00 C ATOM 98 O CYS A 6 -3.853 1.685 9.474 1.00 0.00 O ATOM 99 CB CYS A 6 -3.215 -0.997 10.642 1.00 0.00 C ATOM 100 SG CYS A 6 -2.160 -2.158 11.543 1.00 0.00 S ATOM 0 H CYS A 6 -4.711 -1.168 12.652 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.906 0.823 11.805 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.081 -1.549 10.278 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.662 -0.657 9.766 1.00 0.00 H new ATOM 105 N LEU A 7 -5.764 1.273 10.539 1.00 0.00 N ATOM 106 CA LEU A 7 -6.570 2.125 9.608 1.00 0.00 C ATOM 107 C LEU A 7 -6.326 3.577 10.047 1.00 0.00 C ATOM 108 O LEU A 7 -6.314 4.481 9.234 1.00 0.00 O ATOM 109 CB LEU A 7 -8.064 1.757 9.743 1.00 0.00 C ATOM 110 CG LEU A 7 -8.298 0.244 9.451 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.785 -0.090 9.695 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.952 -0.092 7.982 1.00 0.00 C ATOM 0 H LEU A 7 -6.298 0.825 11.284 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.287 1.981 8.565 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.411 1.994 10.749 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.654 2.359 9.052 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.656 -0.341 10.110 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.958 -1.147 9.493 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.042 0.128 10.732 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.407 0.513 9.033 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.123 -1.153 7.802 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.584 0.496 7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.905 0.144 7.792 1.00 0.00 H new ATOM 124 N ILE A 8 -6.135 3.740 11.335 1.00 0.00 N ATOM 125 CA ILE A 8 -5.875 5.087 11.922 1.00 0.00 C ATOM 126 C ILE A 8 -4.373 5.339 11.646 1.00 0.00 C ATOM 127 O ILE A 8 -3.574 4.449 11.864 1.00 0.00 O ATOM 128 CB ILE A 8 -6.127 5.089 13.467 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.628 4.853 13.838 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.734 6.479 14.033 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.129 3.446 13.471 1.00 0.00 C ATOM 0 H ILE A 8 -6.149 2.979 12.014 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.529 5.847 11.495 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.532 4.278 13.887 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.760 5.011 14.908 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.243 5.595 13.328 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.905 6.495 15.109 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.680 6.670 13.830 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.341 7.250 13.558 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.177 3.347 13.754 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.028 3.292 12.397 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.538 2.699 14.001 1.00 0.00 H new ATOM 143 N PRO A 9 -4.017 6.517 11.185 1.00 0.00 N ATOM 144 CA PRO A 9 -2.639 6.816 10.699 1.00 0.00 C ATOM 145 C PRO A 9 -1.695 6.884 11.900 1.00 0.00 C ATOM 146 O PRO A 9 -0.555 6.474 11.829 1.00 0.00 O ATOM 147 CB PRO A 9 -2.756 8.142 9.966 1.00 0.00 C ATOM 148 CG PRO A 9 -3.987 8.824 10.591 1.00 0.00 C ATOM 149 CD PRO A 9 -4.902 7.714 11.087 1.00 0.00 C ATOM 0 HA PRO A 9 -2.232 6.056 10.032 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.859 8.747 10.096 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.887 7.992 8.894 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.691 9.477 11.412 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.498 9.447 9.857 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.341 7.963 12.053 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.728 7.542 10.397 1.00 0.00 H new ATOM 157 N ALA A 10 -2.236 7.412 12.967 1.00 0.00 N ATOM 158 CA ALA A 10 -1.465 7.562 14.238 1.00 0.00 C ATOM 159 C ALA A 10 -1.072 6.203 14.837 1.00 0.00 C ATOM 160 O ALA A 10 -0.058 6.100 15.500 1.00 0.00 O ATOM 161 CB ALA A 10 -2.325 8.340 15.240 1.00 0.00 C ATOM 0 H ALA A 10 -3.197 7.752 13.012 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.541 8.099 14.021 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.777 8.459 16.175 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.562 9.322 14.831 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.249 7.793 15.428 1.00 0.00 H new ATOM 167 N CYS A 11 -1.885 5.206 14.583 1.00 0.00 N ATOM 168 CA CYS A 11 -1.605 3.835 15.118 1.00 0.00 C ATOM 169 C CYS A 11 -0.657 3.107 14.174 1.00 0.00 C ATOM 170 O CYS A 11 0.300 2.487 14.592 1.00 0.00 O ATOM 171 CB CYS A 11 -2.876 3.013 15.206 1.00 0.00 C ATOM 172 SG CYS A 11 -2.661 1.398 15.998 1.00 0.00 S ATOM 0 H CYS A 11 -2.735 5.283 14.025 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.170 3.948 16.111 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.625 3.580 15.759 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.269 2.863 14.200 1.00 0.00 H new ATOM 177 N ARG A 12 -0.989 3.222 12.913 1.00 0.00 N ATOM 178 CA ARG A 12 -0.187 2.579 11.828 1.00 0.00 C ATOM 179 C ARG A 12 1.245 3.131 11.935 1.00 0.00 C ATOM 180 O ARG A 12 2.210 2.437 11.688 1.00 0.00 O ATOM 181 CB ARG A 12 -0.852 2.943 10.473 1.00 0.00 C ATOM 182 CG ARG A 12 -0.620 1.862 9.383 1.00 0.00 C ATOM 183 CD ARG A 12 0.863 1.725 8.983 1.00 0.00 C ATOM 184 NE ARG A 12 0.977 0.685 7.910 1.00 0.00 N ATOM 185 CZ ARG A 12 0.637 0.923 6.667 1.00 0.00 C ATOM 186 NH1 ARG A 12 0.180 2.094 6.312 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.772 -0.045 5.804 1.00 0.00 N ATOM 0 H ARG A 12 -1.800 3.746 12.583 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.151 1.493 11.910 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.923 3.078 10.623 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.457 3.897 10.123 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.983 0.901 9.748 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.208 2.111 8.500 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.248 2.680 8.626 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.463 1.443 9.848 1.00 0.00 H new ATOM 0 HE ARG A 12 1.331 -0.239 8.156 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.084 2.836 7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.081 2.267 5.341 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.132 -0.950 6.105 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.518 0.103 4.827 1.00 0.00 H new ATOM 201 N ARG A 13 1.327 4.381 12.317 1.00 0.00 N ATOM 202 CA ARG A 13 2.656 5.048 12.464 1.00 0.00 C ATOM 203 C ARG A 13 3.298 4.605 13.790 1.00 0.00 C ATOM 204 O ARG A 13 4.487 4.362 13.849 1.00 0.00 O ATOM 205 CB ARG A 13 2.440 6.576 12.443 1.00 0.00 C ATOM 206 CG ARG A 13 3.800 7.302 12.508 1.00 0.00 C ATOM 207 CD ARG A 13 3.571 8.824 12.439 1.00 0.00 C ATOM 208 NE ARG A 13 4.902 9.508 12.468 1.00 0.00 N ATOM 209 CZ ARG A 13 5.660 9.594 11.401 1.00 0.00 C ATOM 210 NH1 ARG A 13 5.275 9.079 10.264 1.00 0.00 N ATOM 211 NH2 ARG A 13 6.805 10.209 11.512 1.00 0.00 N ATOM 0 H ARG A 13 0.524 4.972 12.535 1.00 0.00 H new ATOM 0 HA ARG A 13 3.322 4.770 11.648 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.908 6.864 11.536 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.818 6.875 13.287 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.319 7.043 13.431 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.436 6.981 11.683 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.031 9.085 11.529 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.958 9.153 13.278 1.00 0.00 H new ATOM 0 HE ARG A 13 5.229 9.919 13.342 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.375 8.603 10.198 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.874 9.153 9.442 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.086 10.605 12.409 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.419 10.294 10.702 1.00 0.00 H new ATOM 225 N ASN A 14 2.478 4.513 14.809 1.00 0.00 N ATOM 226 CA ASN A 14 2.966 4.093 16.163 1.00 0.00 C ATOM 227 C ASN A 14 3.531 2.663 16.154 1.00 0.00 C ATOM 228 O ASN A 14 4.422 2.352 16.921 1.00 0.00 O ATOM 229 CB ASN A 14 1.790 4.187 17.159 1.00 0.00 C ATOM 230 CG ASN A 14 2.236 3.757 18.564 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.681 2.853 19.156 1.00 0.00 O ATOM 232 ND2 ASN A 14 3.233 4.379 19.132 1.00 0.00 N ATOM 0 H ASN A 14 1.479 4.713 14.761 1.00 0.00 H new ATOM 0 HA ASN A 14 3.777 4.757 16.461 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.412 5.209 17.188 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.970 3.553 16.822 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.540 4.105 20.065 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.705 5.139 18.643 1.00 0.00 H new ATOM 239 N HIS A 15 2.993 1.844 15.286 1.00 0.00 N ATOM 240 CA HIS A 15 3.447 0.423 15.174 1.00 0.00 C ATOM 241 C HIS A 15 4.379 0.274 13.969 1.00 0.00 C ATOM 242 O HIS A 15 5.552 0.008 14.141 1.00 0.00 O ATOM 243 CB HIS A 15 2.214 -0.486 15.006 1.00 0.00 C ATOM 244 CG HIS A 15 1.257 -0.349 16.199 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.438 0.192 17.463 1.00 0.00 N flip ATOM 246 CD2 HIS A 15 0.030 -0.754 16.202 1.00 0.00 C flip ATOM 247 CE1 HIS A 15 0.327 0.090 18.164 1.00 0.00 C flip ATOM 248 NE2 HIS A 15 -0.513 -0.498 17.348 1.00 0.00 N flip ATOM 0 H HIS A 15 2.247 2.103 14.640 1.00 0.00 H new ATOM 0 HA HIS A 15 3.989 0.135 16.075 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.691 -0.228 14.085 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.534 -1.524 14.910 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.468 -1.234 15.372 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.149 0.416 19.178 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.478 -0.726 17.587 1.00 0.00 H new ATOM 256 N LYS A 16 3.798 0.456 12.804 1.00 0.00 N ATOM 257 CA LYS A 16 4.486 0.365 11.473 1.00 0.00 C ATOM 258 C LYS A 16 4.667 -1.107 11.094 1.00 0.00 C ATOM 259 O LYS A 16 4.152 -1.554 10.087 1.00 0.00 O ATOM 260 CB LYS A 16 5.875 1.102 11.552 1.00 0.00 C ATOM 261 CG LYS A 16 6.524 1.340 10.160 1.00 0.00 C ATOM 262 CD LYS A 16 7.042 0.026 9.518 1.00 0.00 C ATOM 263 CE LYS A 16 7.847 0.345 8.245 1.00 0.00 C ATOM 264 NZ LYS A 16 9.051 1.159 8.581 1.00 0.00 N ATOM 0 H LYS A 16 2.806 0.679 12.721 1.00 0.00 H new ATOM 0 HA LYS A 16 3.882 0.847 10.705 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.742 2.061 12.052 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.556 0.514 12.167 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.794 1.803 9.496 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.351 2.042 10.263 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.668 -0.514 10.229 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.203 -0.625 9.274 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.151 -0.581 7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.220 0.887 7.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.767 1.044 7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.783 2.161 8.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.443 0.840 9.490 1.00 0.00 H new ATOM 278 N LYS A 17 5.390 -1.815 11.920 1.00 0.00 N ATOM 279 CA LYS A 17 5.655 -3.265 11.676 1.00 0.00 C ATOM 280 C LYS A 17 4.414 -4.128 11.861 1.00 0.00 C ATOM 281 O LYS A 17 4.214 -5.075 11.124 1.00 0.00 O ATOM 282 CB LYS A 17 6.788 -3.706 12.636 1.00 0.00 C ATOM 283 CG LYS A 17 6.362 -3.507 14.120 1.00 0.00 C ATOM 284 CD LYS A 17 7.555 -3.733 15.081 1.00 0.00 C ATOM 285 CE LYS A 17 8.660 -2.673 14.858 1.00 0.00 C ATOM 286 NZ LYS A 17 8.095 -1.299 14.985 1.00 0.00 N ATOM 0 H LYS A 17 5.816 -1.444 12.769 1.00 0.00 H new ATOM 0 HA LYS A 17 5.955 -3.402 10.637 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.033 -4.754 12.460 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.690 -3.129 12.431 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.968 -2.500 14.256 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.557 -4.200 14.366 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.208 -3.689 16.113 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.967 -4.730 14.926 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.459 -2.813 15.586 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.102 -2.801 13.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.870 -0.605 15.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.473 -1.103 14.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.548 -1.229 15.867 1.00 0.00 H new ATOM 300 N PHE A 18 3.616 -3.779 12.836 1.00 0.00 N ATOM 301 CA PHE A 18 2.361 -4.550 13.103 1.00 0.00 C ATOM 302 C PHE A 18 1.481 -4.428 11.855 1.00 0.00 C ATOM 303 O PHE A 18 0.662 -5.273 11.551 1.00 0.00 O ATOM 304 CB PHE A 18 1.634 -3.933 14.279 1.00 0.00 C ATOM 305 CG PHE A 18 0.435 -4.813 14.674 1.00 0.00 C ATOM 306 CD1 PHE A 18 0.578 -5.852 15.575 1.00 0.00 C ATOM 307 CD2 PHE A 18 -0.809 -4.573 14.118 1.00 0.00 C ATOM 308 CE1 PHE A 18 -0.506 -6.639 15.911 1.00 0.00 C ATOM 309 CE2 PHE A 18 -1.891 -5.357 14.452 1.00 0.00 C ATOM 310 CZ PHE A 18 -1.741 -6.391 15.349 1.00 0.00 C ATOM 0 H PHE A 18 3.778 -2.990 13.462 1.00 0.00 H new ATOM 0 HA PHE A 18 2.586 -5.593 13.328 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.314 -3.829 15.124 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.291 -2.931 14.021 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.543 -6.049 16.018 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.933 -3.763 13.415 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.387 -7.450 16.615 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.857 -5.161 14.010 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.589 -7.007 15.612 1.00 0.00 H new ATOM 320 N CYS A 19 1.731 -3.332 11.191 1.00 0.00 N ATOM 321 CA CYS A 19 1.003 -2.976 9.941 1.00 0.00 C ATOM 322 C CYS A 19 1.956 -3.082 8.738 1.00 0.00 C ATOM 323 O CYS A 19 2.913 -3.832 8.748 1.00 0.00 O ATOM 324 CB CYS A 19 0.475 -1.552 10.125 1.00 0.00 C ATOM 325 SG CYS A 19 -0.395 -1.182 11.669 1.00 0.00 S ATOM 0 H CYS A 19 2.433 -2.648 11.474 1.00 0.00 H new ATOM 0 HA CYS A 19 0.172 -3.654 9.748 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.318 -0.866 10.040 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.199 -1.333 9.297 1.00 0.00 H new HETATM 330 N NH2 A 20 1.738 -2.353 7.678 1.00 0.00 N TER 333 NH2 A 20