USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 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+ -103:sc= 0.0317 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.9! C(o=-1.9!,f=-5.8!) USER MOD Single : A 14 ASN : amide:sc= -0.121 K(o=-0.12,f=-1.4!) USER MOD Single : A 15 HIS : no HE2:sc= -0.011 K(o=-0.011,f=-3.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.567 7.521 -6.330 1.00 0.00 N ATOM 2 CA PHE A 1 3.157 6.320 -5.565 1.00 0.00 C ATOM 3 C PHE A 1 1.668 6.394 -5.248 1.00 0.00 C ATOM 4 O PHE A 1 1.143 7.474 -4.992 1.00 0.00 O ATOM 5 CB PHE A 1 3.972 6.218 -4.268 1.00 0.00 C ATOM 6 CG PHE A 1 3.575 5.064 -3.388 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.854 3.760 -3.765 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.919 5.286 -2.187 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.485 2.698 -2.960 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.548 4.228 -1.379 1.00 0.00 C ATOM 11 CZ PHE A 1 2.831 2.933 -1.766 1.00 0.00 C ATOM 0 H1 PHE A 1 3.673 7.273 -7.334 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.842 8.260 -6.231 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.474 7.874 -5.963 1.00 0.00 H new ATOM 0 HA PHE A 1 3.347 5.431 -6.167 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.028 6.123 -4.521 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.861 7.146 -3.706 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.365 3.571 -4.697 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.695 6.297 -1.879 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.708 1.686 -3.264 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.037 4.414 -0.446 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.541 2.105 -1.136 1.00 0.00 H new ATOM 23 N ASN A 2 0.994 5.252 -5.285 1.00 0.00 N ATOM 24 CA ASN A 2 -0.434 5.199 -4.994 1.00 0.00 C ATOM 25 C ASN A 2 -0.656 4.969 -3.505 1.00 0.00 C ATOM 26 O ASN A 2 -0.666 3.829 -3.037 1.00 0.00 O ATOM 27 CB ASN A 2 -1.108 4.089 -5.806 1.00 0.00 C ATOM 28 CG ASN A 2 -2.603 4.007 -5.550 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.245 5.002 -5.217 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.167 2.818 -5.700 1.00 0.00 N ATOM 0 H ASN A 2 1.412 4.350 -5.513 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.881 6.152 -5.276 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.933 4.263 -6.868 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.647 3.132 -5.560 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.168 2.704 -5.538 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.601 2.016 -5.977 1.00 0.00 H new ATOM 37 N TRP A 3 -0.835 6.061 -2.770 1.00 0.00 N ATOM 38 CA TRP A 3 -1.049 6.001 -1.325 1.00 0.00 C ATOM 39 C TRP A 3 -2.312 5.219 -0.982 1.00 0.00 C ATOM 40 O TRP A 3 -2.444 4.679 0.117 1.00 0.00 O ATOM 41 CB TRP A 3 -1.127 7.416 -0.736 1.00 0.00 C ATOM 42 CG TRP A 3 -2.114 8.307 -1.433 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.883 9.082 -2.534 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.484 8.523 -1.071 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.028 9.756 -2.885 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.023 9.433 -2.000 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.308 8.033 -0.054 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.347 9.861 -1.942 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.621 8.460 0.004 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.130 9.366 -0.936 1.00 0.00 C ATOM 0 H TRP A 3 -0.836 7.006 -3.153 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.199 5.479 -0.885 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.395 7.347 0.318 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.140 7.875 -0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.939 9.154 -3.053 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.122 10.393 -3.676 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.925 7.333 0.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.741 10.559 -2.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.266 8.089 0.787 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.161 9.680 -0.865 1.00 0.00 H new ATOM 61 N ARG A 4 -3.225 5.137 -1.941 1.00 0.00 N ATOM 62 CA ARG A 4 -4.476 4.418 -1.745 1.00 0.00 C ATOM 63 C ARG A 4 -4.223 2.945 -1.494 1.00 0.00 C ATOM 64 O ARG A 4 -5.035 2.257 -0.881 1.00 0.00 O ATOM 65 CB ARG A 4 -5.393 4.589 -2.951 1.00 0.00 C ATOM 66 CG ARG A 4 -6.326 5.784 -2.846 1.00 0.00 C ATOM 67 CD ARG A 4 -7.319 5.818 -3.997 1.00 0.00 C ATOM 68 NE ARG A 4 -8.241 4.680 -3.964 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.093 4.379 -4.946 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.140 5.130 -6.045 1.00 0.00 N ATOM 71 NH2 ARG A 4 -9.898 3.326 -4.830 1.00 0.00 N ATOM 0 H ARG A 4 -3.122 5.560 -2.863 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.966 4.840 -0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.783 4.694 -3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.988 3.684 -3.074 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.865 5.744 -1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.742 6.704 -2.841 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.888 6.747 -3.956 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.777 5.818 -4.943 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.231 4.080 -3.139 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.524 5.938 -6.138 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.792 4.898 -6.794 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.864 2.748 -3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.549 3.097 -5.581 1.00 0.00 H new ATOM 85 N CYS A 5 -3.089 2.479 -1.972 1.00 0.00 N ATOM 86 CA CYS A 5 -2.688 1.093 -1.791 1.00 0.00 C ATOM 87 C CYS A 5 -2.544 0.775 -0.314 1.00 0.00 C ATOM 88 O CYS A 5 -2.794 -0.346 0.118 1.00 0.00 O ATOM 89 CB CYS A 5 -1.359 0.830 -2.486 1.00 0.00 C ATOM 90 SG CYS A 5 -1.509 0.384 -4.246 1.00 0.00 S ATOM 0 H CYS A 5 -2.420 3.044 -2.495 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.458 0.457 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.735 1.720 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.841 0.026 -1.962 1.00 0.00 H new ATOM 95 N CYS A 6 -2.170 1.783 0.460 1.00 0.00 N ATOM 96 CA CYS A 6 -1.979 1.610 1.893 1.00 0.00 C ATOM 97 C CYS A 6 -3.318 1.425 2.600 1.00 0.00 C ATOM 98 O CYS A 6 -3.371 0.998 3.755 1.00 0.00 O ATOM 99 CB CYS A 6 -1.222 2.801 2.475 1.00 0.00 C ATOM 100 SG CYS A 6 0.187 3.337 1.450 1.00 0.00 S ATOM 0 H CYS A 6 -1.993 2.728 0.121 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.385 0.710 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.912 3.636 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.860 2.540 3.469 1.00 0.00 H new ATOM 105 N LEU A 7 -4.394 1.737 1.896 1.00 0.00 N ATOM 106 CA LEU A 7 -5.736 1.586 2.436 1.00 0.00 C ATOM 107 C LEU A 7 -6.337 0.274 1.950 1.00 0.00 C ATOM 108 O LEU A 7 -7.462 -0.082 2.295 1.00 0.00 O ATOM 109 CB LEU A 7 -6.621 2.760 2.009 1.00 0.00 C ATOM 110 CG LEU A 7 -6.066 4.150 2.335 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.927 5.228 1.697 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.983 4.352 3.841 1.00 0.00 C ATOM 0 H LEU A 7 -4.364 2.099 0.943 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.680 1.576 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.787 2.696 0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.594 2.654 2.489 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.059 4.225 1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.519 6.210 1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.935 5.094 0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.945 5.154 2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.587 5.345 4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.978 4.258 4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.325 3.598 4.273 1.00 0.00 H new ATOM 124 N ILE A 8 -5.561 -0.443 1.149 1.00 0.00 N ATOM 125 CA ILE A 8 -5.991 -1.716 0.595 1.00 0.00 C ATOM 126 C ILE A 8 -5.030 -2.822 1.022 1.00 0.00 C ATOM 127 O ILE A 8 -3.887 -2.869 0.562 1.00 0.00 O ATOM 128 CB ILE A 8 -6.058 -1.668 -0.950 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.879 -0.461 -1.415 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.653 -2.959 -1.498 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.773 -0.188 -2.901 1.00 0.00 C ATOM 0 H ILE A 8 -4.622 -0.160 0.867 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.991 -1.922 0.978 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.044 -1.564 -1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.926 -0.624 -1.158 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.551 0.423 -0.868 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.693 -2.908 -2.586 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.032 -3.803 -1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.661 -3.091 -1.104 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.381 0.680 -3.156 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.733 0.008 -3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.129 -1.055 -3.457 1.00 0.00 H new ATOM 143 N PRO A 9 -5.489 -3.734 1.895 1.00 0.00 N ATOM 144 CA PRO A 9 -4.675 -4.851 2.411 1.00 0.00 C ATOM 145 C PRO A 9 -4.064 -5.724 1.311 1.00 0.00 C ATOM 146 O PRO A 9 -3.174 -6.537 1.571 1.00 0.00 O ATOM 147 CB PRO A 9 -5.673 -5.666 3.238 1.00 0.00 C ATOM 148 CG PRO A 9 -6.733 -4.695 3.619 1.00 0.00 C ATOM 149 CD PRO A 9 -6.850 -3.742 2.464 1.00 0.00 C ATOM 0 HA PRO A 9 -3.817 -4.483 2.974 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.084 -6.493 2.659 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.197 -6.098 4.118 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.680 -5.202 3.805 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.469 -4.168 4.536 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.589 -4.079 1.737 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.156 -2.748 2.791 1.00 0.00 H new ATOM 157 N ALA A 10 -4.550 -5.563 0.089 1.00 0.00 N ATOM 158 CA ALA A 10 -4.045 -6.325 -1.041 1.00 0.00 C ATOM 159 C ALA A 10 -2.845 -5.627 -1.682 1.00 0.00 C ATOM 160 O ALA A 10 -1.918 -6.282 -2.150 1.00 0.00 O ATOM 161 CB ALA A 10 -5.145 -6.538 -2.071 1.00 0.00 C ATOM 0 H ALA A 10 -5.297 -4.908 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.715 -7.297 -0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.751 -7.110 -2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.970 -7.085 -1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.503 -5.572 -2.426 1.00 0.00 H new ATOM 167 N CYS A 11 -2.849 -4.297 -1.672 1.00 0.00 N ATOM 168 CA CYS A 11 -1.762 -3.536 -2.279 1.00 0.00 C ATOM 169 C CYS A 11 -0.722 -3.148 -1.234 1.00 0.00 C ATOM 170 O CYS A 11 0.474 -3.083 -1.527 1.00 0.00 O ATOM 171 CB CYS A 11 -2.296 -2.284 -2.986 1.00 0.00 C ATOM 172 SG CYS A 11 -1.174 -1.621 -4.266 1.00 0.00 S ATOM 0 H CYS A 11 -3.586 -3.728 -1.254 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.285 -4.174 -3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.256 -2.520 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.480 -1.509 -2.242 1.00 0.00 H new ATOM 177 N ARG A 12 -1.179 -2.902 -0.009 1.00 0.00 N ATOM 178 CA ARG A 12 -0.284 -2.528 1.082 1.00 0.00 C ATOM 179 C ARG A 12 0.629 -3.687 1.437 1.00 0.00 C ATOM 180 O ARG A 12 1.699 -3.498 2.005 1.00 0.00 O ATOM 181 CB ARG A 12 -1.079 -2.115 2.317 1.00 0.00 C ATOM 182 CG ARG A 12 -0.280 -1.254 3.283 1.00 0.00 C ATOM 183 CD ARG A 12 -1.057 -0.955 4.554 1.00 0.00 C ATOM 184 NE ARG A 12 -0.279 -0.137 5.487 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.805 0.782 6.297 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.109 1.035 6.269 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.016 1.469 7.117 1.00 0.00 N ATOM 0 H ARG A 12 -2.163 -2.955 0.253 1.00 0.00 H new ATOM 0 HA ARG A 12 0.317 -1.682 0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.968 -1.568 2.003 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.422 -3.010 2.836 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.650 -1.762 3.538 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.009 -0.318 2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.982 -0.437 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.337 -1.891 5.037 1.00 0.00 H new ATOM 0 HE ARG A 12 0.730 -0.280 5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.714 0.525 5.625 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.505 1.739 6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.989 1.292 7.125 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.415 2.173 7.738 1.00 0.00 H new ATOM 201 N ARG A 13 0.185 -4.884 1.097 1.00 0.00 N ATOM 202 CA ARG A 13 0.946 -6.098 1.359 1.00 0.00 C ATOM 203 C ARG A 13 2.322 -6.026 0.699 1.00 0.00 C ATOM 204 O ARG A 13 3.338 -6.320 1.324 1.00 0.00 O ATOM 205 CB ARG A 13 0.178 -7.311 0.838 1.00 0.00 C ATOM 206 CG ARG A 13 0.671 -8.637 1.391 1.00 0.00 C ATOM 207 CD ARG A 13 -0.222 -9.783 0.944 1.00 0.00 C ATOM 208 NE ARG A 13 -1.639 -9.489 1.175 1.00 0.00 N ATOM 209 CZ ARG A 13 -2.640 -10.057 0.503 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.386 -10.962 -0.439 1.00 0.00 N ATOM 211 NH2 ARG A 13 -3.895 -9.718 0.775 1.00 0.00 N ATOM 0 H ARG A 13 -0.709 -5.044 0.633 1.00 0.00 H new ATOM 0 HA ARG A 13 1.087 -6.196 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.877 -7.195 1.087 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.249 -7.334 -0.249 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.693 -8.817 1.057 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.695 -8.594 2.480 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.059 -9.979 -0.116 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.054 -10.690 1.482 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.874 -8.806 1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.423 -11.223 -0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.155 -11.395 -0.951 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.091 -9.024 1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.663 -10.151 0.262 1.00 0.00 H new ATOM 225 N ASN A 14 2.344 -5.601 -0.559 1.00 0.00 N ATOM 226 CA ASN A 14 3.592 -5.488 -1.310 1.00 0.00 C ATOM 227 C ASN A 14 4.152 -4.072 -1.195 1.00 0.00 C ATOM 228 O ASN A 14 5.098 -3.690 -1.885 1.00 0.00 O ATOM 229 CB ASN A 14 3.354 -5.854 -2.781 1.00 0.00 C ATOM 230 CG ASN A 14 4.644 -6.130 -3.535 1.00 0.00 C ATOM 231 OD1 ASN A 14 5.646 -6.529 -2.950 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.619 -5.931 -4.844 1.00 0.00 N ATOM 0 H ASN A 14 1.512 -5.328 -1.082 1.00 0.00 H new ATOM 0 HA ASN A 14 4.321 -6.182 -0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.713 -6.734 -2.833 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.819 -5.041 -3.271 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.453 -6.110 -5.403 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.766 -5.598 -5.293 1.00 0.00 H new ATOM 239 N HIS A 15 3.548 -3.281 -0.322 1.00 0.00 N ATOM 240 CA HIS A 15 3.975 -1.904 -0.103 1.00 0.00 C ATOM 241 C HIS A 15 4.110 -1.649 1.390 1.00 0.00 C ATOM 242 O HIS A 15 3.954 -0.523 1.860 1.00 0.00 O ATOM 243 CB HIS A 15 2.978 -0.911 -0.715 1.00 0.00 C ATOM 244 CG HIS A 15 2.875 -0.974 -2.213 1.00 0.00 C ATOM 245 ND1 HIS A 15 3.832 -1.551 -3.022 1.00 0.00 N ATOM 246 CD2 HIS A 15 1.907 -0.530 -3.048 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.457 -1.456 -4.283 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.292 -0.842 -4.328 1.00 0.00 N ATOM 0 H HIS A 15 2.755 -3.570 0.251 1.00 0.00 H new ATOM 0 HA HIS A 15 4.938 -1.758 -0.591 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.992 -1.095 -0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.267 0.099 -0.426 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.696 -1.984 -2.696 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.998 -0.023 -2.760 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.012 -1.820 -5.135 1.00 0.00 H new ATOM 257 N LYS A 16 4.410 -2.713 2.123 1.00 0.00 N ATOM 258 CA LYS A 16 4.553 -2.655 3.574 1.00 0.00 C ATOM 259 C LYS A 16 5.692 -1.739 4.001 1.00 0.00 C ATOM 260 O LYS A 16 5.700 -1.237 5.124 1.00 0.00 O ATOM 261 CB LYS A 16 4.783 -4.061 4.131 1.00 0.00 C ATOM 262 CG LYS A 16 3.510 -4.754 4.589 1.00 0.00 C ATOM 263 CD LYS A 16 3.072 -4.264 5.959 1.00 0.00 C ATOM 264 CE LYS A 16 4.071 -4.663 7.038 1.00 0.00 C ATOM 265 NZ LYS A 16 3.746 -4.050 8.355 1.00 0.00 N ATOM 0 H LYS A 16 4.561 -3.642 1.729 1.00 0.00 H new ATOM 0 HA LYS A 16 3.629 -2.242 3.978 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.263 -4.671 3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.475 -4.001 4.971 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.715 -4.573 3.865 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.672 -5.831 4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.966 -3.179 5.942 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.092 -4.676 6.198 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.083 -5.748 7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.073 -4.359 6.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.450 -4.348 9.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.759 -3.014 8.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.801 -4.360 8.658 1.00 0.00 H new ATOM 279 N LYS A 17 6.651 -1.537 3.112 1.00 0.00 N ATOM 280 CA LYS A 17 7.789 -0.680 3.408 1.00 0.00 C ATOM 281 C LYS A 17 7.428 0.783 3.218 1.00 0.00 C ATOM 282 O LYS A 17 7.879 1.646 3.967 1.00 0.00 O ATOM 283 CB LYS A 17 8.974 -1.043 2.516 1.00 0.00 C ATOM 284 CG LYS A 17 9.740 -2.270 2.985 1.00 0.00 C ATOM 285 CD LYS A 17 10.905 -2.585 2.061 1.00 0.00 C ATOM 286 CE LYS A 17 11.702 -3.782 2.556 1.00 0.00 C ATOM 287 NZ LYS A 17 12.835 -4.109 1.647 1.00 0.00 N ATOM 0 H LYS A 17 6.665 -1.954 2.181 1.00 0.00 H new ATOM 0 HA LYS A 17 8.067 -0.836 4.450 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.614 -1.216 1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.657 -0.195 2.471 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.111 -2.104 3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.067 -3.126 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.530 -2.786 1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.559 -1.716 1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.086 -3.574 3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.044 -4.647 2.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.353 -4.930 2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.467 -4.332 0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.477 -3.293 1.586 1.00 0.00 H new ATOM 301 N PHE A 18 6.616 1.051 2.213 1.00 0.00 N ATOM 302 CA PHE A 18 6.192 2.408 1.921 1.00 0.00 C ATOM 303 C PHE A 18 5.151 2.865 2.933 1.00 0.00 C ATOM 304 O PHE A 18 5.255 3.948 3.505 1.00 0.00 O ATOM 305 CB PHE A 18 5.613 2.496 0.508 1.00 0.00 C ATOM 306 CG PHE A 18 6.582 2.107 -0.573 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.509 3.020 -1.050 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.565 0.830 -1.112 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.402 2.667 -2.044 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.453 0.472 -2.107 1.00 0.00 C ATOM 311 CZ PHE A 18 8.373 1.391 -2.574 1.00 0.00 C ATOM 0 H PHE A 18 6.236 0.345 1.583 1.00 0.00 H new ATOM 0 HA PHE A 18 7.063 3.060 1.986 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.736 1.852 0.445 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.273 3.516 0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.534 4.019 -0.640 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.849 0.107 -0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.121 3.387 -2.406 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.428 -0.526 -2.520 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.068 1.113 -3.352 1.00 0.00 H new ATOM 321 N CYS A 19 4.149 2.029 3.153 1.00 0.00 N ATOM 322 CA CYS A 19 3.084 2.359 4.084 1.00 0.00 C ATOM 323 C CYS A 19 3.385 1.808 5.475 1.00 0.00 C ATOM 324 O CYS A 19 2.597 1.038 6.041 1.00 0.00 O ATOM 325 CB CYS A 19 1.744 1.834 3.567 1.00 0.00 C ATOM 326 SG CYS A 19 1.573 1.887 1.753 1.00 0.00 S ATOM 0 H CYS A 19 4.052 1.120 2.701 1.00 0.00 H new ATOM 0 HA CYS A 19 3.021 3.444 4.163 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.615 0.805 3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.940 2.419 4.014 1.00 0.00 H new HETATM 331 N NH2 A 20 4.522 2.199 6.031 1.00 0.00 N TER 334 NH2 A 20