USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 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 1 PHE N :NH3+ -107:sc= 0.0628 (180deg=-0.00749) USER MOD Set 1.2: A 2 ASN : amide:sc= 0.0637 K(o=0.13,f=-0.77) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0447 F(o=-2.9!,f=-0.045) USER MOD Single : A 15 HIS : no HD1:sc= -7.08! C(o=-7.1!,f=-17!) USER MOD Single : A 16 LYS NZ :NH3+ 137:sc= -0.0495 (180deg=-0.317) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.610 -4.189 18.617 1.00 0.00 N ATOM 2 CA PHE A 1 -7.311 -3.743 18.044 1.00 0.00 C ATOM 3 C PHE A 1 -7.149 -4.360 16.657 1.00 0.00 C ATOM 4 O PHE A 1 -7.455 -3.704 15.685 1.00 0.00 O ATOM 5 CB PHE A 1 -6.160 -4.183 18.989 1.00 0.00 C ATOM 6 CG PHE A 1 -4.796 -3.790 18.391 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.373 -2.474 18.411 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.976 -4.750 17.826 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.151 -2.125 17.874 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.757 -4.400 17.289 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.342 -3.087 17.312 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.284 -3.397 18.607 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.989 -4.973 18.049 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.466 -4.509 19.596 1.00 0.00 H new ATOM 0 HA PHE A 1 -7.283 -2.657 17.950 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.284 -3.716 19.966 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.200 -5.261 19.144 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.003 -1.714 18.850 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.294 -5.782 17.806 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.828 -1.095 17.895 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.125 -5.157 16.849 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.386 -2.813 16.891 1.00 0.00 H new ATOM 23 N ASN A 2 -6.683 -5.583 16.575 1.00 0.00 N ATOM 24 CA ASN A 2 -6.509 -6.228 15.230 1.00 0.00 C ATOM 25 C ASN A 2 -5.650 -5.307 14.343 1.00 0.00 C ATOM 26 O ASN A 2 -4.737 -4.645 14.799 1.00 0.00 O ATOM 27 CB ASN A 2 -7.934 -6.464 14.626 1.00 0.00 C ATOM 28 CG ASN A 2 -8.821 -7.201 15.637 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.388 -6.607 16.534 1.00 0.00 O ATOM 30 ND2 ASN A 2 -8.967 -8.493 15.528 1.00 0.00 N ATOM 0 H ASN A 2 -6.417 -6.160 17.373 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.996 -7.187 15.302 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.388 -5.509 14.361 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.856 -7.046 13.707 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.554 -8.998 16.192 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.495 -8.998 14.778 1.00 0.00 H new ATOM 37 N TRP A 3 -5.998 -5.315 13.092 1.00 0.00 N ATOM 38 CA TRP A 3 -5.315 -4.497 12.040 1.00 0.00 C ATOM 39 C TRP A 3 -5.959 -3.108 11.977 1.00 0.00 C ATOM 40 O TRP A 3 -5.584 -2.300 11.150 1.00 0.00 O ATOM 41 CB TRP A 3 -5.445 -5.207 10.645 1.00 0.00 C ATOM 42 CG TRP A 3 -6.079 -6.598 10.813 1.00 0.00 C ATOM 43 CD1 TRP A 3 -5.433 -7.800 10.755 1.00 0.00 C ATOM 44 CD2 TRP A 3 -7.396 -6.829 11.075 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.377 -8.682 10.983 1.00 0.00 N ATOM 46 CE2 TRP A 3 -7.587 -8.204 11.187 1.00 0.00 C ATOM 47 CE3 TRP A 3 -8.469 -5.953 11.245 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -8.853 -8.706 11.470 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -9.734 -6.457 11.528 1.00 0.00 C ATOM 50 CH2 TRP A 3 -9.923 -7.833 11.641 1.00 0.00 C ATOM 0 H TRP A 3 -6.766 -5.882 12.732 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.259 -4.396 12.290 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.055 -4.600 9.976 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.462 -5.301 10.184 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.386 -7.982 10.565 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.184 -9.683 11.001 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.318 -4.887 11.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.005 -9.772 11.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.568 -5.783 11.660 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.905 -8.224 11.862 1.00 0.00 H new ATOM 61 N ARG A 4 -6.910 -2.871 12.852 1.00 0.00 N ATOM 62 CA ARG A 4 -7.615 -1.550 12.894 1.00 0.00 C ATOM 63 C ARG A 4 -6.589 -0.420 12.991 1.00 0.00 C ATOM 64 O ARG A 4 -6.739 0.635 12.410 1.00 0.00 O ATOM 65 CB ARG A 4 -8.529 -1.476 14.116 1.00 0.00 C ATOM 66 CG ARG A 4 -9.641 -2.547 14.009 1.00 0.00 C ATOM 67 CD ARG A 4 -10.441 -2.608 15.322 1.00 0.00 C ATOM 68 NE ARG A 4 -11.071 -1.274 15.568 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.633 -0.987 16.716 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.657 -1.868 17.682 1.00 0.00 N ATOM 71 NH2 ARG A 4 -12.164 0.195 16.861 1.00 0.00 N ATOM 0 H ARG A 4 -7.230 -3.546 13.547 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.207 -1.447 11.984 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.948 -1.632 15.025 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.974 -0.484 14.188 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.306 -2.310 13.179 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.200 -3.521 13.797 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.207 -3.381 15.261 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.785 -2.874 16.151 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.063 -0.573 14.827 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.236 -2.787 17.545 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.097 -1.636 18.573 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.134 0.865 16.093 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.609 0.449 17.743 1.00 0.00 H new ATOM 85 N CYS A 5 -5.566 -0.722 13.745 1.00 0.00 N ATOM 86 CA CYS A 5 -4.449 0.236 13.977 1.00 0.00 C ATOM 87 C CYS A 5 -3.739 0.555 12.661 1.00 0.00 C ATOM 88 O CYS A 5 -3.456 1.703 12.380 1.00 0.00 O ATOM 89 CB CYS A 5 -3.494 -0.400 14.970 1.00 0.00 C ATOM 90 SG CYS A 5 -2.281 0.680 15.761 1.00 0.00 S ATOM 0 H CYS A 5 -5.457 -1.617 14.222 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.828 1.177 14.376 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.087 -0.872 15.753 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.954 -1.195 14.456 1.00 0.00 H new ATOM 95 N CYS A 6 -3.472 -0.478 11.900 1.00 0.00 N ATOM 96 CA CYS A 6 -2.783 -0.289 10.579 1.00 0.00 C ATOM 97 C CYS A 6 -3.603 0.647 9.668 1.00 0.00 C ATOM 98 O CYS A 6 -3.054 1.356 8.847 1.00 0.00 O ATOM 99 CB CYS A 6 -2.623 -1.614 9.837 1.00 0.00 C ATOM 100 SG CYS A 6 -1.869 -1.348 8.215 1.00 0.00 S ATOM 0 H CYS A 6 -3.700 -1.444 12.134 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.804 0.138 10.797 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.005 -2.294 10.424 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.596 -2.090 9.718 1.00 0.00 H new ATOM 105 N LEU A 7 -4.901 0.614 9.858 1.00 0.00 N ATOM 106 CA LEU A 7 -5.831 1.463 9.046 1.00 0.00 C ATOM 107 C LEU A 7 -5.860 2.907 9.558 1.00 0.00 C ATOM 108 O LEU A 7 -5.914 3.833 8.772 1.00 0.00 O ATOM 109 CB LEU A 7 -7.250 0.864 9.120 1.00 0.00 C ATOM 110 CG LEU A 7 -7.268 -0.617 8.636 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.679 -1.200 8.858 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.926 -0.706 7.130 1.00 0.00 C ATOM 0 H LEU A 7 -5.362 0.026 10.552 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.476 1.477 8.016 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.616 0.918 10.145 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.929 1.457 8.507 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.525 -1.178 9.202 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.701 -2.237 8.522 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.928 -1.157 9.918 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.406 -0.619 8.291 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.944 -1.749 6.814 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.660 -0.140 6.556 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.933 -0.292 6.957 1.00 0.00 H new ATOM 124 N ILE A 8 -5.820 3.056 10.857 1.00 0.00 N ATOM 125 CA ILE A 8 -5.842 4.424 11.463 1.00 0.00 C ATOM 126 C ILE A 8 -4.407 4.978 11.358 1.00 0.00 C ATOM 127 O ILE A 8 -3.474 4.250 11.623 1.00 0.00 O ATOM 128 CB ILE A 8 -6.267 4.337 12.951 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.689 3.707 13.043 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.306 5.782 13.531 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.024 3.351 14.506 1.00 0.00 C ATOM 0 H ILE A 8 -5.773 2.288 11.527 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.552 5.071 10.948 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.563 3.722 13.512 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.429 4.405 12.653 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.738 2.812 12.423 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.603 5.745 14.579 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.317 6.233 13.450 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.025 6.380 12.971 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.020 2.912 14.555 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.293 2.635 14.883 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.995 4.254 15.116 1.00 0.00 H new ATOM 143 N PRO A 9 -4.243 6.227 10.987 1.00 0.00 N ATOM 144 CA PRO A 9 -2.897 6.838 10.807 1.00 0.00 C ATOM 145 C PRO A 9 -2.300 7.058 12.198 1.00 0.00 C ATOM 146 O PRO A 9 -1.185 6.670 12.482 1.00 0.00 O ATOM 147 CB PRO A 9 -3.147 8.134 10.052 1.00 0.00 C ATOM 148 CG PRO A 9 -4.607 8.503 10.379 1.00 0.00 C ATOM 149 CD PRO A 9 -5.334 7.203 10.701 1.00 0.00 C ATOM 0 HA PRO A 9 -2.188 6.226 10.249 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.460 8.917 10.372 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.003 8.002 8.980 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.651 9.189 11.225 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.076 9.008 9.534 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.997 7.320 11.559 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.951 6.875 9.864 1.00 0.00 H new ATOM 157 N ALA A 10 -3.109 7.682 13.016 1.00 0.00 N ATOM 158 CA ALA A 10 -2.728 8.004 14.425 1.00 0.00 C ATOM 159 C ALA A 10 -2.324 6.773 15.255 1.00 0.00 C ATOM 160 O ALA A 10 -1.754 6.928 16.318 1.00 0.00 O ATOM 161 CB ALA A 10 -3.916 8.708 15.093 1.00 0.00 C ATOM 0 H ALA A 10 -4.046 7.991 12.757 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.846 8.644 14.388 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.661 8.953 16.124 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.149 9.624 14.549 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.784 8.048 15.081 1.00 0.00 H new ATOM 167 N CYS A 11 -2.627 5.601 14.752 1.00 0.00 N ATOM 168 CA CYS A 11 -2.281 4.338 15.479 1.00 0.00 C ATOM 169 C CYS A 11 -1.178 3.601 14.719 1.00 0.00 C ATOM 170 O CYS A 11 -0.276 3.036 15.306 1.00 0.00 O ATOM 171 CB CYS A 11 -3.503 3.437 15.561 1.00 0.00 C ATOM 172 SG CYS A 11 -3.393 2.059 16.731 1.00 0.00 S ATOM 0 H CYS A 11 -3.104 5.464 13.861 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.942 4.589 16.484 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.364 4.049 15.830 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.698 3.031 14.569 1.00 0.00 H new ATOM 177 N ARG A 12 -1.300 3.639 13.417 1.00 0.00 N ATOM 178 CA ARG A 12 -0.305 2.967 12.526 1.00 0.00 C ATOM 179 C ARG A 12 1.112 3.511 12.773 1.00 0.00 C ATOM 180 O ARG A 12 2.078 2.811 12.547 1.00 0.00 O ATOM 181 CB ARG A 12 -0.769 3.187 11.056 1.00 0.00 C ATOM 182 CG ARG A 12 0.189 2.502 10.040 1.00 0.00 C ATOM 183 CD ARG A 12 1.265 3.477 9.511 1.00 0.00 C ATOM 184 NE ARG A 12 0.599 4.468 8.603 1.00 0.00 N ATOM 185 CZ ARG A 12 0.268 5.678 8.984 1.00 0.00 C ATOM 186 NH1 ARG A 12 0.503 6.093 10.199 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.309 6.456 8.111 1.00 0.00 N ATOM 0 H ARG A 12 -2.058 4.114 12.926 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.257 1.899 12.738 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.777 2.791 10.930 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.818 4.255 10.846 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.674 1.650 10.517 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.389 2.112 9.203 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.753 3.990 10.340 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.040 2.931 8.973 1.00 0.00 H new ATOM 0 HE ARG A 12 0.394 4.187 7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.952 5.472 10.872 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.238 7.038 10.475 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.489 6.117 7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.580 7.404 8.373 1.00 0.00 H new ATOM 201 N ARG A 13 1.201 4.737 13.232 1.00 0.00 N ATOM 202 CA ARG A 13 2.549 5.340 13.507 1.00 0.00 C ATOM 203 C ARG A 13 3.191 4.693 14.745 1.00 0.00 C ATOM 204 O ARG A 13 4.400 4.608 14.843 1.00 0.00 O ATOM 205 CB ARG A 13 2.420 6.857 13.767 1.00 0.00 C ATOM 206 CG ARG A 13 1.986 7.581 12.482 1.00 0.00 C ATOM 207 CD ARG A 13 1.904 9.098 12.723 1.00 0.00 C ATOM 208 NE ARG A 13 3.274 9.602 13.055 1.00 0.00 N ATOM 209 CZ ARG A 13 3.512 10.879 13.230 1.00 0.00 C ATOM 210 NH1 ARG A 13 2.552 11.757 13.119 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.733 11.238 13.515 1.00 0.00 N ATOM 0 H ARG A 13 0.405 5.345 13.428 1.00 0.00 H new ATOM 0 HA ARG A 13 3.173 5.163 12.631 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.692 7.037 14.558 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.373 7.256 14.114 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.696 7.371 11.682 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.016 7.205 12.155 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.520 9.602 11.836 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.213 9.315 13.538 1.00 0.00 H new ATOM 0 HE ARG A 13 4.041 8.936 13.147 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.605 11.452 12.894 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.749 12.748 13.257 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.466 10.533 13.595 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.955 12.223 13.658 1.00 0.00 H new ATOM 225 N ASN A 14 2.350 4.258 15.650 1.00 0.00 N ATOM 226 CA ASN A 14 2.823 3.607 16.913 1.00 0.00 C ATOM 227 C ASN A 14 3.562 2.284 16.671 1.00 0.00 C ATOM 228 O ASN A 14 4.282 1.831 17.541 1.00 0.00 O ATOM 229 CB ASN A 14 1.612 3.348 17.831 1.00 0.00 C ATOM 230 CG ASN A 14 0.940 4.681 18.188 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.334 5.360 17.253 1.00 0.00 O flip ATOM 232 ND2 ASN A 14 0.960 5.118 19.322 1.00 0.00 N flip ATOM 0 H ASN A 14 1.336 4.328 15.566 1.00 0.00 H new ATOM 0 HA ASN A 14 3.534 4.290 17.378 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.899 2.692 17.332 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.934 2.837 18.739 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.431 4.596 20.061 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.506 6.006 19.534 1.00 0.00 H new ATOM 239 N HIS A 15 3.369 1.705 15.511 1.00 0.00 N ATOM 240 CA HIS A 15 4.052 0.411 15.189 1.00 0.00 C ATOM 241 C HIS A 15 4.523 0.366 13.734 1.00 0.00 C ATOM 242 O HIS A 15 5.686 0.117 13.480 1.00 0.00 O ATOM 243 CB HIS A 15 3.073 -0.768 15.463 1.00 0.00 C ATOM 244 CG HIS A 15 1.794 -0.627 14.628 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.636 -1.069 13.423 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.586 -0.031 14.933 1.00 0.00 C ATOM 247 CE1 HIS A 15 0.446 -0.782 13.005 1.00 0.00 C ATOM 248 NE2 HIS A 15 -0.242 -0.136 13.913 1.00 0.00 N ATOM 0 H HIS A 15 2.768 2.072 14.773 1.00 0.00 H new ATOM 0 HA HIS A 15 4.933 0.324 15.824 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.562 -1.713 15.228 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.819 -0.795 16.523 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.354 0.451 15.871 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.067 -1.043 12.028 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.200 0.208 13.846 1.00 0.00 H new ATOM 256 N LYS A 16 3.602 0.608 12.831 1.00 0.00 N ATOM 257 CA LYS A 16 3.864 0.605 11.353 1.00 0.00 C ATOM 258 C LYS A 16 4.274 -0.799 10.847 1.00 0.00 C ATOM 259 O LYS A 16 4.396 -1.012 9.657 1.00 0.00 O ATOM 260 CB LYS A 16 4.981 1.646 11.057 1.00 0.00 C ATOM 261 CG LYS A 16 5.112 1.916 9.537 1.00 0.00 C ATOM 262 CD LYS A 16 6.147 3.041 9.270 1.00 0.00 C ATOM 263 CE LYS A 16 7.564 2.628 9.734 1.00 0.00 C ATOM 264 NZ LYS A 16 7.995 1.382 9.037 1.00 0.00 N ATOM 0 H LYS A 16 2.633 0.817 13.071 1.00 0.00 H new ATOM 0 HA LYS A 16 2.949 0.872 10.824 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.759 2.578 11.576 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.932 1.283 11.447 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.418 1.004 9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.143 2.201 9.128 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.165 3.275 8.206 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.842 3.949 9.791 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.270 3.432 9.526 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.569 2.470 10.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.986 1.477 8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.905 0.573 9.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.395 1.226 8.202 1.00 0.00 H new ATOM 278 N LYS A 17 4.466 -1.715 11.767 1.00 0.00 N ATOM 279 CA LYS A 17 4.870 -3.114 11.420 1.00 0.00 C ATOM 280 C LYS A 17 3.715 -4.106 11.499 1.00 0.00 C ATOM 281 O LYS A 17 3.772 -5.140 10.861 1.00 0.00 O ATOM 282 CB LYS A 17 5.990 -3.554 12.381 1.00 0.00 C ATOM 283 CG LYS A 17 7.229 -2.639 12.208 1.00 0.00 C ATOM 284 CD LYS A 17 8.335 -3.002 13.232 1.00 0.00 C ATOM 285 CE LYS A 17 7.876 -2.690 14.675 1.00 0.00 C ATOM 286 NZ LYS A 17 8.971 -3.013 15.632 1.00 0.00 N ATOM 0 H LYS A 17 4.357 -1.546 12.767 1.00 0.00 H new ATOM 0 HA LYS A 17 5.212 -3.112 10.385 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.635 -3.508 13.411 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.263 -4.591 12.184 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.620 -2.737 11.195 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.937 -1.597 12.337 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.583 -4.060 13.146 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.243 -2.443 13.006 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.604 -1.638 14.761 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.986 -3.270 14.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.659 -2.802 16.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.211 -4.022 15.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.809 -2.441 15.406 1.00 0.00 H new ATOM 300 N PHE A 18 2.706 -3.782 12.271 1.00 0.00 N ATOM 301 CA PHE A 18 1.532 -4.703 12.397 1.00 0.00 C ATOM 302 C PHE A 18 0.938 -4.892 11.000 1.00 0.00 C ATOM 303 O PHE A 18 0.374 -5.919 10.675 1.00 0.00 O ATOM 304 CB PHE A 18 0.487 -4.077 13.298 1.00 0.00 C ATOM 305 CG PHE A 18 -0.564 -5.141 13.663 1.00 0.00 C ATOM 306 CD1 PHE A 18 -1.677 -5.337 12.864 1.00 0.00 C ATOM 307 CD2 PHE A 18 -0.404 -5.926 14.791 1.00 0.00 C ATOM 308 CE1 PHE A 18 -2.609 -6.299 13.186 1.00 0.00 C ATOM 309 CE2 PHE A 18 -1.338 -6.888 15.112 1.00 0.00 C ATOM 310 CZ PHE A 18 -2.442 -7.076 14.311 1.00 0.00 C ATOM 0 H PHE A 18 2.644 -2.923 12.818 1.00 0.00 H new ATOM 0 HA PHE A 18 1.842 -5.658 12.822 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.955 -3.685 14.201 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.011 -3.235 12.794 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.816 -4.731 11.981 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.459 -5.784 15.425 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.473 -6.444 12.555 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.203 -7.496 15.994 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.174 -7.829 14.564 1.00 0.00 H new ATOM 320 N CYS A 19 1.111 -3.848 10.231 1.00 0.00 N ATOM 321 CA CYS A 19 0.606 -3.835 8.829 1.00 0.00 C ATOM 322 C CYS A 19 1.301 -4.937 8.015 1.00 0.00 C ATOM 323 O CYS A 19 0.683 -5.679 7.279 1.00 0.00 O ATOM 324 CB CYS A 19 0.897 -2.476 8.177 1.00 0.00 C ATOM 325 SG CYS A 19 0.051 -0.976 8.717 1.00 0.00 S ATOM 0 H CYS A 19 1.587 -2.994 10.521 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.470 -4.010 8.844 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.966 -2.294 8.285 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.699 -2.586 7.111 1.00 0.00 H new HETATM 330 N NH2 A 20 2.595 -5.077 8.127 1.00 0.00 N TER 333 NH2 A 20