USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=4 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 14 ASN : amide:sc=-0.00647 K(o=-0.15,f=-2.8) USER MOD Set 1.2: A 15 HIS :FLIP no HE2:sc= -0.14 F(o=-0.75,f=-0.15) USER MOD Single : A 1 PHE N :NH3+ 132:sc= 0.0295 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.25! C(o=-1.2!,f=-6!) USER MOD Single : A 16 LYS NZ :NH3+ -138:sc= 1.17 (180deg=-0.145) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.0499 (180deg=-0.326) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.473 7.699 -6.285 1.00 0.00 N ATOM 2 CA PHE A 1 3.102 6.468 -5.549 1.00 0.00 C ATOM 3 C PHE A 1 1.616 6.489 -5.221 1.00 0.00 C ATOM 4 O PHE A 1 1.054 7.547 -4.953 1.00 0.00 O ATOM 5 CB PHE A 1 3.927 6.355 -4.258 1.00 0.00 C ATOM 6 CG PHE A 1 3.536 5.197 -3.380 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.850 3.897 -3.741 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.849 5.412 -2.194 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.488 2.833 -2.936 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.484 4.352 -1.387 1.00 0.00 C ATOM 11 CZ PHE A 1 2.803 3.061 -1.759 1.00 0.00 C ATOM 0 H1 PHE A 1 4.326 8.115 -5.859 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.663 7.465 -7.280 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.691 8.383 -6.233 1.00 0.00 H new ATOM 0 HA PHE A 1 3.314 5.602 -6.177 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.981 6.259 -4.520 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.822 7.280 -3.690 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.384 3.713 -4.662 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.597 6.420 -1.898 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.741 1.824 -3.227 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.950 4.533 -0.466 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.517 2.231 -1.130 1.00 0.00 H new ATOM 23 N ASN A 2 0.983 5.324 -5.261 1.00 0.00 N ATOM 24 CA ASN A 2 -0.437 5.218 -4.959 1.00 0.00 C ATOM 25 C ASN A 2 -0.634 4.968 -3.470 1.00 0.00 C ATOM 26 O ASN A 2 -0.632 3.823 -3.020 1.00 0.00 O ATOM 27 CB ASN A 2 -1.079 4.085 -5.766 1.00 0.00 C ATOM 28 CG ASN A 2 -2.579 3.990 -5.548 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.264 5.001 -5.382 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.100 2.771 -5.536 1.00 0.00 N ATOM 0 H ASN A 2 1.431 4.439 -5.500 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.919 6.156 -5.234 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.879 4.240 -6.826 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.615 3.138 -5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.101 2.646 -5.386 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.500 1.958 -5.677 1.00 0.00 H new ATOM 37 N TRP A 3 -0.797 6.047 -2.712 1.00 0.00 N ATOM 38 CA TRP A 3 -0.993 5.961 -1.265 1.00 0.00 C ATOM 39 C TRP A 3 -2.247 5.161 -0.926 1.00 0.00 C ATOM 40 O TRP A 3 -2.377 4.610 0.167 1.00 0.00 O ATOM 41 CB TRP A 3 -1.077 7.364 -0.653 1.00 0.00 C ATOM 42 CG TRP A 3 -2.102 8.249 -1.303 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.923 9.044 -2.399 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.463 8.436 -0.892 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.089 9.704 -2.700 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.047 9.350 -1.787 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.244 7.916 0.145 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.376 9.756 -1.677 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.562 8.319 0.253 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.116 9.231 -0.653 1.00 0.00 C ATOM 0 H TRP A 3 -0.797 6.999 -3.077 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.134 5.441 -0.840 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.309 7.274 0.408 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.100 7.841 -0.726 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.999 9.140 -2.949 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.220 10.352 -3.477 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.825 7.212 0.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.806 10.459 -2.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.175 7.924 1.050 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.149 9.526 -0.541 1.00 0.00 H new ATOM 61 N ARG A 4 -3.155 5.083 -1.889 1.00 0.00 N ATOM 62 CA ARG A 4 -4.403 4.355 -1.718 1.00 0.00 C ATOM 63 C ARG A 4 -4.143 2.882 -1.478 1.00 0.00 C ATOM 64 O ARG A 4 -4.960 2.178 -0.891 1.00 0.00 O ATOM 65 CB ARG A 4 -5.286 4.531 -2.944 1.00 0.00 C ATOM 66 CG ARG A 4 -6.178 5.758 -2.886 1.00 0.00 C ATOM 67 CD ARG A 4 -6.514 6.266 -4.279 1.00 0.00 C ATOM 68 NE ARG A 4 -7.362 5.330 -5.022 1.00 0.00 N ATOM 69 CZ ARG A 4 -7.051 4.829 -6.220 1.00 0.00 C ATOM 70 NH1 ARG A 4 -5.881 5.117 -6.783 1.00 0.00 N ATOM 71 NH2 ARG A 4 -7.903 4.022 -6.844 1.00 0.00 N ATOM 0 H ARG A 4 -3.048 5.520 -2.805 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.915 4.761 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.654 4.595 -3.829 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.910 3.645 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.098 5.516 -2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.680 6.545 -2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.021 7.228 -4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.591 6.436 -4.834 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.244 5.044 -4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.218 5.722 -6.299 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.647 4.732 -7.698 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.794 3.786 -6.408 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.666 3.639 -7.759 1.00 0.00 H new ATOM 85 N CYS A 5 -3.000 2.433 -1.942 1.00 0.00 N ATOM 86 CA CYS A 5 -2.587 1.052 -1.769 1.00 0.00 C ATOM 87 C CYS A 5 -2.493 0.715 -0.292 1.00 0.00 C ATOM 88 O CYS A 5 -2.798 -0.399 0.121 1.00 0.00 O ATOM 89 CB CYS A 5 -1.233 0.811 -2.424 1.00 0.00 C ATOM 90 SG CYS A 5 -1.326 0.372 -4.189 1.00 0.00 S ATOM 0 H CYS A 5 -2.329 3.010 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.332 0.413 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.625 1.709 -2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.720 0.012 -1.889 1.00 0.00 H new ATOM 95 N CYS A 6 -2.119 1.703 0.507 1.00 0.00 N ATOM 96 CA CYS A 6 -1.969 1.501 1.942 1.00 0.00 C ATOM 97 C CYS A 6 -3.329 1.313 2.606 1.00 0.00 C ATOM 98 O CYS A 6 -3.421 0.868 3.751 1.00 0.00 O ATOM 99 CB CYS A 6 -1.216 2.674 2.567 1.00 0.00 C ATOM 100 SG CYS A 6 0.168 3.282 1.546 1.00 0.00 S ATOM 0 H CYS A 6 -1.914 2.650 0.188 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.388 0.593 2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.915 3.492 2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.832 2.371 3.541 1.00 0.00 H new ATOM 105 N LEU A 7 -4.384 1.643 1.879 1.00 0.00 N ATOM 106 CA LEU A 7 -5.738 1.483 2.384 1.00 0.00 C ATOM 107 C LEU A 7 -6.305 0.152 1.913 1.00 0.00 C ATOM 108 O LEU A 7 -7.307 -0.338 2.429 1.00 0.00 O ATOM 109 CB LEU A 7 -6.631 2.635 1.911 1.00 0.00 C ATOM 110 CG LEU A 7 -6.117 4.038 2.245 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.983 5.092 1.575 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.085 4.251 3.751 1.00 0.00 C ATOM 0 H LEU A 7 -4.328 2.024 0.935 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.711 1.498 3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.754 2.558 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.619 2.513 2.354 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.100 4.133 1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.605 6.084 1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.956 4.952 0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.010 4.997 1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.717 5.254 3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.091 4.138 4.156 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.424 3.515 4.209 1.00 0.00 H new ATOM 124 N ILE A 8 -5.618 -0.441 0.951 1.00 0.00 N ATOM 125 CA ILE A 8 -6.025 -1.716 0.380 1.00 0.00 C ATOM 126 C ILE A 8 -5.058 -2.809 0.817 1.00 0.00 C ATOM 127 O ILE A 8 -3.923 -2.860 0.352 1.00 0.00 O ATOM 128 CB ILE A 8 -6.063 -1.658 -1.167 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.965 -0.513 -1.643 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.536 -2.988 -1.742 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.410 -0.641 -1.201 1.00 0.00 C ATOM 0 H ILE A 8 -4.766 -0.055 0.545 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.029 -1.937 0.741 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.052 -1.469 -1.527 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.564 0.430 -1.271 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.932 -0.466 -2.731 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.556 -2.927 -2.830 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.853 -3.780 -1.435 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.537 -3.209 -1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.982 0.207 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.830 -1.566 -1.595 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.457 -0.656 -0.112 1.00 0.00 H new ATOM 143 N PRO A 9 -5.513 -3.706 1.710 1.00 0.00 N ATOM 144 CA PRO A 9 -4.696 -4.805 2.251 1.00 0.00 C ATOM 145 C PRO A 9 -3.889 -5.557 1.192 1.00 0.00 C ATOM 146 O PRO A 9 -2.760 -5.972 1.448 1.00 0.00 O ATOM 147 CB PRO A 9 -5.737 -5.727 2.880 1.00 0.00 C ATOM 148 CG PRO A 9 -6.841 -4.819 3.292 1.00 0.00 C ATOM 149 CD PRO A 9 -6.882 -3.719 2.263 1.00 0.00 C ATOM 0 HA PRO A 9 -3.940 -4.432 2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.084 -6.476 2.169 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.326 -6.265 3.734 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.791 -5.352 3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.662 -4.415 4.288 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.624 -3.921 1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.142 -2.760 2.712 1.00 0.00 H new ATOM 157 N ALA A 10 -4.464 -5.713 0.006 1.00 0.00 N ATOM 158 CA ALA A 10 -3.804 -6.423 -1.084 1.00 0.00 C ATOM 159 C ALA A 10 -2.588 -5.659 -1.611 1.00 0.00 C ATOM 160 O ALA A 10 -1.563 -6.257 -1.928 1.00 0.00 O ATOM 161 CB ALA A 10 -4.791 -6.685 -2.212 1.00 0.00 C ATOM 0 H ALA A 10 -5.391 -5.356 -0.227 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.446 -7.374 -0.689 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.287 -7.215 -3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.617 -7.291 -1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.177 -5.736 -2.586 1.00 0.00 H new ATOM 167 N CYS A 11 -2.692 -4.339 -1.685 1.00 0.00 N ATOM 168 CA CYS A 11 -1.593 -3.528 -2.195 1.00 0.00 C ATOM 169 C CYS A 11 -0.660 -3.117 -1.060 1.00 0.00 C ATOM 170 O CYS A 11 0.549 -2.978 -1.254 1.00 0.00 O ATOM 171 CB CYS A 11 -2.127 -2.291 -2.926 1.00 0.00 C ATOM 172 SG CYS A 11 -0.996 -1.634 -4.200 1.00 0.00 S ATOM 0 H CYS A 11 -3.517 -3.810 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.027 -4.128 -2.907 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.079 -2.541 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.328 -1.508 -2.195 1.00 0.00 H new ATOM 177 N ARG A 12 -1.227 -2.941 0.127 1.00 0.00 N ATOM 178 CA ARG A 12 -0.455 -2.559 1.303 1.00 0.00 C ATOM 179 C ARG A 12 0.501 -3.672 1.692 1.00 0.00 C ATOM 180 O ARG A 12 1.567 -3.425 2.242 1.00 0.00 O ATOM 181 CB ARG A 12 -1.387 -2.254 2.473 1.00 0.00 C ATOM 182 CG ARG A 12 -0.675 -1.679 3.689 1.00 0.00 C ATOM 183 CD ARG A 12 -1.652 -1.319 4.796 1.00 0.00 C ATOM 184 NE ARG A 12 -2.450 -2.467 5.235 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.781 -2.451 5.337 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.468 -1.370 4.979 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.426 -3.524 5.787 1.00 0.00 N ATOM 0 H ARG A 12 -2.225 -3.058 0.301 1.00 0.00 H new ATOM 0 HA ARG A 12 0.119 -1.665 1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.151 -1.550 2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.902 -3.170 2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.048 -2.404 4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.114 -0.791 3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.101 -0.917 5.646 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.318 -0.530 4.446 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.960 -3.328 5.477 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.978 -0.549 4.625 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.485 -1.362 5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.904 -4.358 6.054 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.443 -3.512 5.865 1.00 0.00 H new ATOM 201 N ARG A 13 0.097 -4.899 1.412 1.00 0.00 N ATOM 202 CA ARG A 13 0.919 -6.064 1.717 1.00 0.00 C ATOM 203 C ARG A 13 2.202 -6.058 0.889 1.00 0.00 C ATOM 204 O ARG A 13 3.249 -6.514 1.344 1.00 0.00 O ATOM 205 CB ARG A 13 0.135 -7.355 1.459 1.00 0.00 C ATOM 206 CG ARG A 13 0.870 -8.613 1.895 1.00 0.00 C ATOM 207 CD ARG A 13 1.109 -8.626 3.397 1.00 0.00 C ATOM 208 NE ARG A 13 2.124 -9.607 3.783 1.00 0.00 N ATOM 209 CZ ARG A 13 2.041 -10.383 4.865 1.00 0.00 C ATOM 210 NH1 ARG A 13 0.983 -10.300 5.668 1.00 0.00 N ATOM 211 NH2 ARG A 13 3.016 -11.244 5.143 1.00 0.00 N ATOM 0 H ARG A 13 -0.797 -5.118 0.973 1.00 0.00 H new ATOM 0 HA ARG A 13 1.189 -6.019 2.772 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.819 -7.302 1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.090 -7.427 0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.291 -9.491 1.610 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.825 -8.677 1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.422 -7.634 3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.174 -8.850 3.911 1.00 0.00 H new ATOM 0 HE ARG A 13 2.946 -9.703 3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.233 -9.642 5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.922 -10.895 6.495 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.828 -11.311 4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.952 -11.837 5.970 1.00 0.00 H new ATOM 225 N ASN A 14 2.111 -5.524 -0.320 1.00 0.00 N ATOM 226 CA ASN A 14 3.258 -5.456 -1.218 1.00 0.00 C ATOM 227 C ASN A 14 4.035 -4.161 -1.004 1.00 0.00 C ATOM 228 O ASN A 14 5.242 -4.097 -1.230 1.00 0.00 O ATOM 229 CB ASN A 14 2.786 -5.561 -2.675 1.00 0.00 C ATOM 230 CG ASN A 14 3.874 -5.226 -3.683 1.00 0.00 C ATOM 231 OD1 ASN A 14 3.991 -4.085 -4.132 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.669 -6.219 -4.053 1.00 0.00 N ATOM 0 H ASN A 14 1.252 -5.130 -0.704 1.00 0.00 H new ATOM 0 HA ASN A 14 3.923 -6.291 -0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.426 -6.573 -2.861 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.941 -4.889 -2.826 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.411 -6.052 -4.733 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.540 -7.150 -3.658 1.00 0.00 H new ATOM 239 N HIS A 15 3.344 -3.133 -0.540 1.00 0.00 N ATOM 240 CA HIS A 15 3.973 -1.839 -0.313 1.00 0.00 C ATOM 241 C HIS A 15 4.033 -1.514 1.173 1.00 0.00 C ATOM 242 O HIS A 15 3.953 -0.352 1.568 1.00 0.00 O ATOM 243 CB HIS A 15 3.218 -0.737 -1.063 1.00 0.00 C ATOM 244 CG HIS A 15 3.260 -0.889 -2.551 1.00 0.00 C ATOM 245 ND1 HIS A 15 2.316 -1.315 -3.423 1.00 0.00 N flip ATOM 246 CD2 HIS A 15 4.374 -0.600 -3.309 1.00 0.00 C flip ATOM 247 CE1 HIS A 15 2.870 -1.277 -4.680 1.00 0.00 C flip ATOM 248 NE2 HIS A 15 4.113 -0.840 -4.581 1.00 0.00 N flip ATOM 0 H HIS A 15 2.350 -3.167 -0.313 1.00 0.00 H new ATOM 0 HA HIS A 15 4.993 -1.890 -0.694 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.178 -0.733 -0.736 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.641 0.230 -0.793 1.00 0.00 H new ATOM 0 HD1 HIS A 15 1.368 -1.610 -3.190 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.314 -0.234 -2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.372 -1.558 -5.596 1.00 0.00 H new ATOM 257 N LYS A 16 4.199 -2.544 1.993 1.00 0.00 N ATOM 258 CA LYS A 16 4.266 -2.366 3.439 1.00 0.00 C ATOM 259 C LYS A 16 5.522 -1.597 3.831 1.00 0.00 C ATOM 260 O LYS A 16 5.588 -0.998 4.906 1.00 0.00 O ATOM 261 CB LYS A 16 4.226 -3.724 4.150 1.00 0.00 C ATOM 262 CG LYS A 16 3.721 -3.648 5.584 1.00 0.00 C ATOM 263 CD LYS A 16 4.866 -3.581 6.583 1.00 0.00 C ATOM 264 CE LYS A 16 4.542 -2.659 7.750 1.00 0.00 C ATOM 265 NZ LYS A 16 4.458 -1.233 7.329 1.00 0.00 N ATOM 0 H LYS A 16 4.290 -3.511 1.682 1.00 0.00 H new ATOM 0 HA LYS A 16 3.398 -1.785 3.751 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.587 -4.402 3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.227 -4.155 4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.086 -2.770 5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.102 -4.519 5.798 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.080 -4.582 6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.767 -3.229 6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.595 -2.961 8.198 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.307 -2.765 8.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.929 -0.634 8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.927 -1.115 6.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.460 -0.953 7.247 1.00 0.00 H new ATOM 279 N LYS A 17 6.515 -1.614 2.955 1.00 0.00 N ATOM 280 CA LYS A 17 7.762 -0.910 3.208 1.00 0.00 C ATOM 281 C LYS A 17 7.582 0.588 3.023 1.00 0.00 C ATOM 282 O LYS A 17 8.299 1.385 3.619 1.00 0.00 O ATOM 283 CB LYS A 17 8.864 -1.422 2.283 1.00 0.00 C ATOM 284 CG LYS A 17 9.799 -2.419 2.948 1.00 0.00 C ATOM 285 CD LYS A 17 10.925 -2.835 2.015 1.00 0.00 C ATOM 286 CE LYS A 17 11.966 -3.675 2.739 1.00 0.00 C ATOM 287 NZ LYS A 17 12.663 -2.903 3.806 1.00 0.00 N ATOM 0 H LYS A 17 6.481 -2.108 2.063 1.00 0.00 H new ATOM 0 HA LYS A 17 8.053 -1.100 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.407 -1.890 1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.447 -0.575 1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.219 -1.979 3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.235 -3.300 3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.516 -3.402 1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.399 -1.947 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.485 -4.548 3.179 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.698 -4.043 2.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.539 -3.395 4.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.895 -1.953 3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.043 -2.821 4.637 1.00 0.00 H new ATOM 301 N PHE A 18 6.619 0.958 2.194 1.00 0.00 N ATOM 302 CA PHE A 18 6.337 2.359 1.931 1.00 0.00 C ATOM 303 C PHE A 18 5.299 2.875 2.919 1.00 0.00 C ATOM 304 O PHE A 18 5.424 3.973 3.458 1.00 0.00 O ATOM 305 CB PHE A 18 5.835 2.541 0.496 1.00 0.00 C ATOM 306 CG PHE A 18 6.270 3.832 -0.138 1.00 0.00 C ATOM 307 CD1 PHE A 18 5.672 5.032 0.213 1.00 0.00 C ATOM 308 CD2 PHE A 18 7.279 3.844 -1.088 1.00 0.00 C ATOM 309 CE1 PHE A 18 6.071 6.219 -0.372 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.683 5.028 -1.677 1.00 0.00 C ATOM 311 CZ PHE A 18 7.078 6.217 -1.317 1.00 0.00 C ATOM 0 H PHE A 18 6.018 0.305 1.691 1.00 0.00 H new ATOM 0 HA PHE A 18 7.257 2.931 2.052 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.192 1.710 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.746 2.494 0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.885 5.040 0.952 1.00 0.00 H new ATOM 0 HD2 PHE A 18 7.756 2.917 -1.372 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.596 7.147 -0.090 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.470 5.023 -2.417 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.392 7.144 -1.774 1.00 0.00 H new ATOM 321 N CYS A 19 4.276 2.069 3.164 1.00 0.00 N ATOM 322 CA CYS A 19 3.217 2.451 4.085 1.00 0.00 C ATOM 323 C CYS A 19 3.550 1.985 5.498 1.00 0.00 C ATOM 324 O CYS A 19 3.139 0.900 5.927 1.00 0.00 O ATOM 325 CB CYS A 19 1.868 1.884 3.632 1.00 0.00 C ATOM 326 SG CYS A 19 1.622 1.893 1.825 1.00 0.00 S ATOM 0 H CYS A 19 4.157 1.149 2.739 1.00 0.00 H new ATOM 0 HA CYS A 19 3.141 3.538 4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.777 0.860 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.069 2.460 4.099 1.00 0.00 H new HETATM 331 N NH2 A 20 4.302 2.801 6.222 1.00 0.00 N TER 334 NH2 A 20