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 Single : A 1 PHE N :NH3+ -104:sc= 0.0345 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0596 K(o=-0.06,f=-8.8!) USER MOD Single : A 14 ASN : amide:sc= -0.154 K(o=-0.15,f=-1.4!) USER MOD Single : A 15 HIS : no HE2:sc= 0.856 K(o=0.86,f=-4.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= 1.21 (180deg=0.119) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.574 7.484 -6.361 1.00 0.00 N ATOM 2 CA PHE A 1 3.162 6.295 -5.579 1.00 0.00 C ATOM 3 C PHE A 1 1.673 6.366 -5.271 1.00 0.00 C ATOM 4 O PHE A 1 1.136 7.450 -5.056 1.00 0.00 O ATOM 5 CB PHE A 1 3.971 6.216 -4.275 1.00 0.00 C ATOM 6 CG PHE A 1 3.585 5.069 -3.384 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.870 3.763 -3.747 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.935 5.298 -2.180 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.516 2.708 -2.929 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.579 4.247 -1.357 1.00 0.00 C ATOM 11 CZ PHE A 1 2.868 2.950 -1.733 1.00 0.00 C ATOM 0 H1 PHE A 1 3.704 7.216 -7.357 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.839 8.216 -6.292 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.469 7.855 -5.983 1.00 0.00 H new ATOM 0 HA PHE A 1 3.357 5.398 -6.167 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.030 6.131 -4.521 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.845 7.148 -3.725 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.375 3.567 -4.681 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.704 6.310 -1.882 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.746 1.695 -3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.076 4.439 -0.421 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.588 2.126 -1.093 1.00 0.00 H new ATOM 23 N ASN A 2 1.008 5.219 -5.271 1.00 0.00 N ATOM 24 CA ASN A 2 -0.419 5.168 -4.982 1.00 0.00 C ATOM 25 C ASN A 2 -0.641 4.939 -3.494 1.00 0.00 C ATOM 26 O ASN A 2 -0.679 3.797 -3.034 1.00 0.00 O ATOM 27 CB ASN A 2 -1.099 4.057 -5.789 1.00 0.00 C ATOM 28 CG ASN A 2 -2.607 4.047 -5.610 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.230 5.094 -5.415 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.204 2.867 -5.668 1.00 0.00 N ATOM 0 H ASN A 2 1.433 4.313 -5.467 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.861 6.122 -5.269 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.863 4.183 -6.846 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.694 3.092 -5.485 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.215 2.801 -5.550 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.653 2.024 -5.831 1.00 0.00 H new ATOM 37 N TRP A 3 -0.785 6.029 -2.751 1.00 0.00 N ATOM 38 CA TRP A 3 -0.997 5.966 -1.304 1.00 0.00 C ATOM 39 C TRP A 3 -2.271 5.199 -0.959 1.00 0.00 C ATOM 40 O TRP A 3 -2.423 4.687 0.148 1.00 0.00 O ATOM 41 CB TRP A 3 -1.047 7.378 -0.708 1.00 0.00 C ATOM 42 CG TRP A 3 -1.941 8.327 -1.455 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.581 9.154 -2.481 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.337 8.558 -1.226 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.668 9.876 -2.909 1.00 0.00 N ATOM 46 CE2 TRP A 3 -3.758 9.530 -2.154 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.274 8.034 -0.329 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.071 9.988 -2.208 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.577 8.491 -0.384 1.00 0.00 C ATOM 50 CH2 TRP A 3 -5.965 9.459 -1.319 1.00 0.00 C ATOM 0 H TRP A 3 -0.759 6.977 -3.127 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.155 5.428 -0.868 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.387 7.313 0.326 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.037 7.788 -0.686 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.586 9.229 -2.895 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.665 10.559 -3.666 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.984 7.286 0.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.373 10.735 -2.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.308 8.095 0.305 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.991 9.794 -1.338 1.00 0.00 H new ATOM 61 N ARG A 4 -3.172 5.101 -1.927 1.00 0.00 N ATOM 62 CA ARG A 4 -4.431 4.390 -1.733 1.00 0.00 C ATOM 63 C ARG A 4 -4.185 2.924 -1.445 1.00 0.00 C ATOM 64 O ARG A 4 -4.999 2.255 -0.817 1.00 0.00 O ATOM 65 CB ARG A 4 -5.320 4.536 -2.960 1.00 0.00 C ATOM 66 CG ARG A 4 -6.248 5.736 -2.903 1.00 0.00 C ATOM 67 CD ARG A 4 -6.795 6.081 -4.277 1.00 0.00 C ATOM 68 NE ARG A 4 -5.725 6.343 -5.242 1.00 0.00 N ATOM 69 CZ ARG A 4 -5.777 7.288 -6.177 1.00 0.00 C ATOM 70 NH1 ARG A 4 -6.843 8.074 -6.275 1.00 0.00 N ATOM 71 NH2 ARG A 4 -4.758 7.443 -7.016 1.00 0.00 N ATOM 0 H ARG A 4 -3.055 5.505 -2.856 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.937 4.831 -0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.690 4.617 -3.846 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.917 3.631 -3.075 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.074 5.527 -2.223 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.711 6.594 -2.498 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.415 5.260 -4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.438 6.958 -4.202 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.887 5.764 -5.194 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.626 7.954 -5.632 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.879 8.797 -6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.940 6.839 -6.942 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.794 8.166 -7.734 1.00 0.00 H new ATOM 85 N CYS A 5 -3.051 2.445 -1.907 1.00 0.00 N ATOM 86 CA CYS A 5 -2.655 1.063 -1.695 1.00 0.00 C ATOM 87 C CYS A 5 -2.519 0.773 -0.211 1.00 0.00 C ATOM 88 O CYS A 5 -2.767 -0.339 0.238 1.00 0.00 O ATOM 89 CB CYS A 5 -1.325 0.784 -2.382 1.00 0.00 C ATOM 90 SG CYS A 5 -1.469 0.423 -4.161 1.00 0.00 S ATOM 0 H CYS A 5 -2.377 2.997 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.425 0.419 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.672 1.646 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.843 -0.060 -1.889 1.00 0.00 H new ATOM 95 N CYS A 6 -2.156 1.792 0.549 1.00 0.00 N ATOM 96 CA CYS A 6 -1.977 1.640 1.987 1.00 0.00 C ATOM 97 C CYS A 6 -3.320 1.446 2.683 1.00 0.00 C ATOM 98 O CYS A 6 -3.381 1.007 3.833 1.00 0.00 O ATOM 99 CB CYS A 6 -1.240 2.849 2.560 1.00 0.00 C ATOM 100 SG CYS A 6 0.158 3.404 1.532 1.00 0.00 S ATOM 0 H CYS A 6 -1.979 2.733 0.197 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.374 0.750 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.945 3.672 2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.872 2.602 3.556 1.00 0.00 H new ATOM 105 N LEU A 7 -4.395 1.766 1.976 1.00 0.00 N ATOM 106 CA LEU A 7 -5.740 1.605 2.506 1.00 0.00 C ATOM 107 C LEU A 7 -6.325 0.291 2.010 1.00 0.00 C ATOM 108 O LEU A 7 -7.418 -0.112 2.400 1.00 0.00 O ATOM 109 CB LEU A 7 -6.635 2.770 2.071 1.00 0.00 C ATOM 110 CG LEU A 7 -6.097 4.167 2.388 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.966 5.230 1.736 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.027 4.386 3.892 1.00 0.00 C ATOM 0 H LEU A 7 -4.360 2.141 1.028 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.691 1.597 3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.799 2.698 0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.608 2.657 2.550 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.088 4.247 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.570 6.218 1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.967 5.087 0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.985 5.148 2.113 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.642 5.385 4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.024 4.286 4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.365 3.644 4.337 1.00 0.00 H new ATOM 124 N ILE A 8 -5.566 -0.378 1.153 1.00 0.00 N ATOM 125 CA ILE A 8 -5.984 -1.644 0.574 1.00 0.00 C ATOM 126 C ILE A 8 -4.984 -2.740 0.923 1.00 0.00 C ATOM 127 O ILE A 8 -3.895 -2.801 0.351 1.00 0.00 O ATOM 128 CB ILE A 8 -6.109 -1.548 -0.963 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.993 -0.361 -1.355 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.671 -2.846 -1.530 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.960 -0.038 -2.833 1.00 0.00 C ATOM 0 H ILE A 8 -4.648 -0.059 0.842 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.962 -1.887 0.990 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.116 -1.389 -1.384 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.021 -0.573 -1.062 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.676 0.518 -0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.754 -2.764 -2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.005 -3.671 -1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.657 -3.032 -1.104 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.610 0.813 -3.034 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.940 0.206 -3.129 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.306 -0.901 -3.402 1.00 0.00 H new ATOM 143 N PRO A 9 -5.360 -3.630 1.857 1.00 0.00 N ATOM 144 CA PRO A 9 -4.506 -4.734 2.321 1.00 0.00 C ATOM 145 C PRO A 9 -3.827 -5.505 1.186 1.00 0.00 C ATOM 146 O PRO A 9 -2.685 -5.940 1.323 1.00 0.00 O ATOM 147 CB PRO A 9 -5.486 -5.641 3.064 1.00 0.00 C ATOM 148 CG PRO A 9 -6.546 -4.722 3.564 1.00 0.00 C ATOM 149 CD PRO A 9 -6.669 -3.624 2.542 1.00 0.00 C ATOM 0 HA PRO A 9 -3.679 -4.366 2.928 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.901 -6.402 2.403 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.996 -6.165 3.885 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.493 -5.249 3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.280 -4.317 4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.485 -3.816 1.846 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.870 -2.661 3.012 1.00 0.00 H new ATOM 157 N ALA A 10 -4.524 -5.650 0.065 1.00 0.00 N ATOM 158 CA ALA A 10 -3.992 -6.375 -1.084 1.00 0.00 C ATOM 159 C ALA A 10 -2.789 -5.665 -1.708 1.00 0.00 C ATOM 160 O ALA A 10 -1.823 -6.313 -2.114 1.00 0.00 O ATOM 161 CB ALA A 10 -5.080 -6.578 -2.126 1.00 0.00 C ATOM 0 H ALA A 10 -5.462 -5.274 -0.073 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.647 -7.345 -0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.671 -7.120 -2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.898 -7.151 -1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.452 -5.608 -2.457 1.00 0.00 H new ATOM 167 N CYS A 11 -2.835 -4.339 -1.762 1.00 0.00 N ATOM 168 CA CYS A 11 -1.746 -3.570 -2.358 1.00 0.00 C ATOM 169 C CYS A 11 -0.700 -3.219 -1.307 1.00 0.00 C ATOM 170 O CYS A 11 0.500 -3.197 -1.589 1.00 0.00 O ATOM 171 CB CYS A 11 -2.279 -2.290 -3.017 1.00 0.00 C ATOM 172 SG CYS A 11 -1.159 -1.582 -4.276 1.00 0.00 S ATOM 0 H CYS A 11 -3.607 -3.777 -1.404 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.279 -4.187 -3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.241 -2.506 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.459 -1.543 -2.244 1.00 0.00 H new ATOM 177 N ARG A 12 -1.163 -2.962 -0.089 1.00 0.00 N ATOM 178 CA ARG A 12 -0.280 -2.611 1.018 1.00 0.00 C ATOM 179 C ARG A 12 0.603 -3.787 1.397 1.00 0.00 C ATOM 180 O ARG A 12 1.701 -3.608 1.917 1.00 0.00 O ATOM 181 CB ARG A 12 -1.101 -2.173 2.224 1.00 0.00 C ATOM 182 CG ARG A 12 -0.298 -1.418 3.267 1.00 0.00 C ATOM 183 CD ARG A 12 -1.121 -1.165 4.517 1.00 0.00 C ATOM 184 NE ARG A 12 -0.371 -0.424 5.531 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.933 0.383 6.431 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.245 0.602 6.407 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.176 0.990 7.336 1.00 0.00 N ATOM 0 H ARG A 12 -2.152 -2.990 0.158 1.00 0.00 H new ATOM 0 HA ARG A 12 0.358 -1.787 0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.922 -1.542 1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.546 -3.053 2.688 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.594 -1.988 3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.040 -0.468 2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.019 -0.607 4.252 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.449 -2.118 4.933 1.00 0.00 H new ATOM 0 HE ARG A 12 0.643 -0.531 5.551 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.824 0.152 5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.672 1.220 7.097 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.833 0.839 7.342 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.603 1.608 8.026 1.00 0.00 H new ATOM 201 N ARG A 13 0.107 -4.988 1.138 1.00 0.00 N ATOM 202 CA ARG A 13 0.844 -6.213 1.431 1.00 0.00 C ATOM 203 C ARG A 13 2.231 -6.181 0.787 1.00 0.00 C ATOM 204 O ARG A 13 3.219 -6.579 1.402 1.00 0.00 O ATOM 205 CB ARG A 13 0.062 -7.431 0.930 1.00 0.00 C ATOM 206 CG ARG A 13 0.749 -8.762 1.200 1.00 0.00 C ATOM 207 CD ARG A 13 -0.064 -9.931 0.668 1.00 0.00 C ATOM 208 NE ARG A 13 -0.394 -9.775 -0.752 1.00 0.00 N ATOM 209 CZ ARG A 13 -0.462 -10.788 -1.618 1.00 0.00 C ATOM 210 NH1 ARG A 13 -0.211 -12.033 -1.216 1.00 0.00 N ATOM 211 NH2 ARG A 13 -0.785 -10.555 -2.887 1.00 0.00 N ATOM 0 H ARG A 13 -0.811 -5.143 0.722 1.00 0.00 H new ATOM 0 HA ARG A 13 0.968 -6.287 2.511 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.920 -7.439 1.402 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.101 -7.329 -0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.735 -8.763 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.901 -8.882 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.496 -10.855 0.810 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.984 -10.024 1.245 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.583 -8.835 -1.099 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.034 -12.215 -0.243 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.264 -12.804 -1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.980 -9.603 -3.197 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.837 -11.328 -3.550 1.00 0.00 H new ATOM 225 N ASN A 14 2.296 -5.676 -0.441 1.00 0.00 N ATOM 226 CA ASN A 14 3.559 -5.595 -1.174 1.00 0.00 C ATOM 227 C ASN A 14 4.095 -4.162 -1.166 1.00 0.00 C ATOM 228 O ASN A 14 5.017 -3.814 -1.904 1.00 0.00 O ATOM 229 CB ASN A 14 3.362 -6.084 -2.616 1.00 0.00 C ATOM 230 CG ASN A 14 4.670 -6.408 -3.316 1.00 0.00 C ATOM 231 OD1 ASN A 14 5.663 -6.747 -2.680 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.675 -6.315 -4.638 1.00 0.00 N ATOM 0 H ASN A 14 1.490 -5.316 -0.951 1.00 0.00 H new ATOM 0 HA ASN A 14 4.290 -6.236 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.730 -6.972 -2.610 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.832 -5.319 -3.184 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.524 -6.529 -5.161 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.830 -6.030 -5.132 1.00 0.00 H new ATOM 239 N HIS A 15 3.498 -3.323 -0.332 1.00 0.00 N ATOM 240 CA HIS A 15 3.908 -1.926 -0.217 1.00 0.00 C ATOM 241 C HIS A 15 4.053 -1.553 1.250 1.00 0.00 C ATOM 242 O HIS A 15 3.957 -0.384 1.622 1.00 0.00 O ATOM 243 CB HIS A 15 2.888 -0.994 -0.883 1.00 0.00 C ATOM 244 CG HIS A 15 2.852 -1.071 -2.383 1.00 0.00 C ATOM 245 ND1 HIS A 15 3.771 -1.770 -3.139 1.00 0.00 N ATOM 246 CD2 HIS A 15 1.985 -0.527 -3.267 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.468 -1.651 -4.417 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.387 -0.903 -4.525 1.00 0.00 N ATOM 0 H HIS A 15 2.724 -3.585 0.279 1.00 0.00 H new ATOM 0 HA HIS A 15 4.865 -1.809 -0.725 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.896 -1.228 -0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.109 0.033 -0.591 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.561 -2.297 -2.767 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.132 0.091 -3.027 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.014 -2.092 -5.238 1.00 0.00 H new ATOM 257 N LYS A 16 4.299 -2.562 2.070 1.00 0.00 N ATOM 258 CA LYS A 16 4.437 -2.383 3.512 1.00 0.00 C ATOM 259 C LYS A 16 5.631 -1.502 3.857 1.00 0.00 C ATOM 260 O LYS A 16 5.646 -0.840 4.892 1.00 0.00 O ATOM 261 CB LYS A 16 4.584 -3.747 4.188 1.00 0.00 C ATOM 262 CG LYS A 16 4.404 -3.712 5.699 1.00 0.00 C ATOM 263 CD LYS A 16 4.689 -5.067 6.328 1.00 0.00 C ATOM 264 CE LYS A 16 3.744 -6.140 5.806 1.00 0.00 C ATOM 265 NZ LYS A 16 4.118 -7.494 6.295 1.00 0.00 N ATOM 0 H LYS A 16 4.409 -3.527 1.759 1.00 0.00 H new ATOM 0 HA LYS A 16 3.539 -1.884 3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.853 -4.433 3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.571 -4.150 3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.070 -2.964 6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.385 -3.406 5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.719 -5.356 6.119 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.593 -4.993 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.725 -5.910 6.118 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.753 -6.132 4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.450 -8.196 5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.081 -7.725 5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.085 -7.509 7.334 1.00 0.00 H new ATOM 279 N LYS A 17 6.623 -1.488 2.980 1.00 0.00 N ATOM 280 CA LYS A 17 7.821 -0.694 3.206 1.00 0.00 C ATOM 281 C LYS A 17 7.535 0.786 3.052 1.00 0.00 C ATOM 282 O LYS A 17 8.246 1.625 3.606 1.00 0.00 O ATOM 283 CB LYS A 17 8.923 -1.099 2.235 1.00 0.00 C ATOM 284 CG LYS A 17 10.298 -1.185 2.883 1.00 0.00 C ATOM 285 CD LYS A 17 11.361 -0.458 2.068 1.00 0.00 C ATOM 286 CE LYS A 17 11.087 1.040 1.972 1.00 0.00 C ATOM 287 NZ LYS A 17 10.949 1.676 3.314 1.00 0.00 N ATOM 0 H LYS A 17 6.623 -2.016 2.107 1.00 0.00 H new ATOM 0 HA LYS A 17 8.151 -0.883 4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.674 -2.066 1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.959 -0.379 1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.254 -0.757 3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.581 -2.232 2.996 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.338 -0.619 2.523 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.402 -0.883 1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.898 1.521 1.426 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.175 1.204 1.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.103 2.701 3.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.994 1.498 3.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.654 1.272 3.964 1.00 0.00 H new ATOM 301 N PHE A 18 6.521 1.094 2.275 1.00 0.00 N ATOM 302 CA PHE A 18 6.133 2.474 2.048 1.00 0.00 C ATOM 303 C PHE A 18 5.088 2.900 3.066 1.00 0.00 C ATOM 304 O PHE A 18 5.198 3.955 3.685 1.00 0.00 O ATOM 305 CB PHE A 18 5.580 2.651 0.632 1.00 0.00 C ATOM 306 CG PHE A 18 6.578 2.350 -0.450 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.535 3.287 -0.807 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.558 1.132 -1.112 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.452 3.016 -1.803 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.474 0.856 -2.110 1.00 0.00 C ATOM 311 CZ PHE A 18 8.423 1.799 -2.455 1.00 0.00 C ATOM 0 H PHE A 18 5.946 0.407 1.787 1.00 0.00 H new ATOM 0 HA PHE A 18 7.017 3.102 2.160 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.714 2.001 0.506 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.229 3.676 0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.564 4.240 -0.300 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.819 0.391 -0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.192 3.756 -2.072 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.448 -0.096 -2.620 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.141 1.585 -3.233 1.00 0.00 H new ATOM 321 N CYS A 19 4.088 2.055 3.247 1.00 0.00 N ATOM 322 CA CYS A 19 3.003 2.349 4.172 1.00 0.00 C ATOM 323 C CYS A 19 3.280 1.766 5.554 1.00 0.00 C ATOM 324 O CYS A 19 2.513 0.936 6.059 1.00 0.00 O ATOM 325 CB CYS A 19 1.679 1.826 3.615 1.00 0.00 C ATOM 326 SG CYS A 19 1.541 1.947 1.801 1.00 0.00 S ATOM 0 H CYS A 19 4.003 1.159 2.766 1.00 0.00 H new ATOM 0 HA CYS A 19 2.932 3.431 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.559 0.784 3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.860 2.383 4.070 1.00 0.00 H new HETATM 331 N NH2 A 20 4.366 2.205 6.169 1.00 0.00 N TER 334 NH2 A 20