USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 164 hydrogens (0 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= 0.0191 K(o=0.73,f=-0.18) USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.709 K(o=0.73,f=-4.6!) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -3.57 K(o=-3.6,f=-5.4!) USER MOD Single : A 16 LYS NZ :NH3+ 135:sc= -0.0435 (180deg=-0.446) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -7.237 -4.421 18.114 1.00 0.00 N ATOM 2 CA PHE A 1 -6.216 -3.930 17.150 1.00 0.00 C ATOM 3 C PHE A 1 -6.589 -4.427 15.761 1.00 0.00 C ATOM 4 O PHE A 1 -7.253 -3.702 15.047 1.00 0.00 O ATOM 5 CB PHE A 1 -4.807 -4.457 17.599 1.00 0.00 C ATOM 6 CG PHE A 1 -3.675 -3.988 16.657 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.309 -4.736 15.549 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.005 -2.803 16.906 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.300 -4.310 14.711 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.994 -2.377 16.067 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.641 -3.129 14.969 1.00 0.00 C ATOM 0 H1 PHE A 1 -6.998 -4.091 19.071 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.173 -4.055 17.845 1.00 0.00 H new ATOM 0 H3 PHE A 1 -7.255 -5.461 18.101 1.00 0.00 H new ATOM 0 HA PHE A 1 -6.179 -2.841 17.127 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.599 -4.112 18.612 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.822 -5.546 17.630 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.820 -5.664 15.339 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.275 -2.206 17.764 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.026 -4.904 13.851 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.478 -1.451 16.273 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.851 -2.794 14.313 1.00 0.00 H new ATOM 23 N ASN A 2 -6.175 -5.624 15.406 1.00 0.00 N ATOM 24 CA ASN A 2 -6.508 -6.168 14.047 1.00 0.00 C ATOM 25 C ASN A 2 -6.040 -5.113 13.038 1.00 0.00 C ATOM 26 O ASN A 2 -5.149 -4.327 13.304 1.00 0.00 O ATOM 27 CB ASN A 2 -8.051 -6.407 14.000 1.00 0.00 C ATOM 28 CG ASN A 2 -8.362 -7.776 13.381 1.00 0.00 C ATOM 29 OD1 ASN A 2 -7.588 -8.343 12.635 1.00 0.00 O ATOM 30 ND2 ASN A 2 -9.498 -8.347 13.675 1.00 0.00 N ATOM 0 H ASN A 2 -5.623 -6.246 15.997 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.021 -7.116 13.818 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.464 -6.354 15.007 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.530 -5.620 13.417 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.728 -9.259 13.280 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -10.156 -7.881 14.300 1.00 0.00 H new ATOM 37 N TRP A 3 -6.659 -5.130 11.902 1.00 0.00 N ATOM 38 CA TRP A 3 -6.301 -4.143 10.839 1.00 0.00 C ATOM 39 C TRP A 3 -6.986 -2.832 11.259 1.00 0.00 C ATOM 40 O TRP A 3 -6.648 -1.770 10.774 1.00 0.00 O ATOM 41 CB TRP A 3 -6.842 -4.607 9.456 1.00 0.00 C ATOM 42 CG TRP A 3 -7.242 -6.086 9.532 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.511 -7.165 9.134 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.419 -6.530 10.040 1.00 0.00 C ATOM 45 NE1 TRP A 3 -7.278 -8.192 9.416 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.442 -7.917 9.963 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.487 -5.828 10.591 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.546 -8.612 10.443 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.590 -6.523 11.072 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.615 -7.913 10.996 1.00 0.00 C ATOM 0 H TRP A 3 -7.402 -5.784 11.654 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.221 -4.032 10.739 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.701 -4.001 9.168 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.080 -4.464 8.689 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.527 -7.173 8.689 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.987 -9.150 9.222 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.459 -4.750 10.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.574 -9.690 10.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.423 -5.988 11.502 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.472 -8.454 11.370 1.00 0.00 H new ATOM 61 N ARG A 4 -7.932 -2.963 12.162 1.00 0.00 N ATOM 62 CA ARG A 4 -8.701 -1.799 12.686 1.00 0.00 C ATOM 63 C ARG A 4 -7.785 -0.687 13.200 1.00 0.00 C ATOM 64 O ARG A 4 -8.157 0.470 13.188 1.00 0.00 O ATOM 65 CB ARG A 4 -9.634 -2.290 13.830 1.00 0.00 C ATOM 66 CG ARG A 4 -11.125 -1.990 13.516 1.00 0.00 C ATOM 67 CD ARG A 4 -11.748 -3.031 12.546 1.00 0.00 C ATOM 68 NE ARG A 4 -11.042 -3.009 11.225 1.00 0.00 N ATOM 69 CZ ARG A 4 -11.644 -3.329 10.105 1.00 0.00 C ATOM 70 NH1 ARG A 4 -12.902 -3.684 10.092 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.943 -3.282 9.007 1.00 0.00 N ATOM 0 H ARG A 4 -8.206 -3.859 12.566 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.286 -1.379 11.868 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.500 -3.362 13.975 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.353 -1.804 14.764 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.694 -1.978 14.446 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.208 -0.995 13.079 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.683 -4.028 12.983 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.807 -2.814 12.402 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.060 -2.736 11.196 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -13.432 -3.715 10.963 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.354 -3.930 9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.962 -3.004 9.040 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.375 -3.524 8.115 1.00 0.00 H new ATOM 85 N CYS A 5 -6.614 -1.079 13.632 1.00 0.00 N ATOM 86 CA CYS A 5 -5.631 -0.088 14.159 1.00 0.00 C ATOM 87 C CYS A 5 -4.772 0.369 12.972 1.00 0.00 C ATOM 88 O CYS A 5 -4.447 1.531 12.848 1.00 0.00 O ATOM 89 CB CYS A 5 -4.788 -0.780 15.220 1.00 0.00 C ATOM 90 SG CYS A 5 -3.935 0.220 16.467 1.00 0.00 S ATOM 0 H CYS A 5 -6.296 -2.048 13.642 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.111 0.779 14.612 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.436 -1.479 15.748 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.033 -1.373 14.703 1.00 0.00 H new ATOM 95 N CYS A 6 -4.435 -0.579 12.130 1.00 0.00 N ATOM 96 CA CYS A 6 -3.599 -0.296 10.916 1.00 0.00 C ATOM 97 C CYS A 6 -4.257 0.798 10.045 1.00 0.00 C ATOM 98 O CYS A 6 -3.582 1.485 9.302 1.00 0.00 O ATOM 99 CB CYS A 6 -3.463 -1.574 10.080 1.00 0.00 C ATOM 100 SG CYS A 6 -2.865 -3.099 10.850 1.00 0.00 S ATOM 0 H CYS A 6 -4.709 -1.556 12.234 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.619 0.049 11.245 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.443 -1.789 9.654 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.796 -1.348 9.248 1.00 0.00 H new ATOM 105 N LEU A 7 -5.557 0.918 10.176 1.00 0.00 N ATOM 106 CA LEU A 7 -6.331 1.936 9.394 1.00 0.00 C ATOM 107 C LEU A 7 -6.180 3.319 10.034 1.00 0.00 C ATOM 108 O LEU A 7 -6.250 4.324 9.353 1.00 0.00 O ATOM 109 CB LEU A 7 -7.826 1.540 9.373 1.00 0.00 C ATOM 110 CG LEU A 7 -8.061 0.211 8.601 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.538 -0.205 8.758 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.763 0.393 7.093 1.00 0.00 C ATOM 0 H LEU A 7 -6.123 0.345 10.801 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.944 1.971 8.376 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.189 1.435 10.396 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.407 2.337 8.909 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.396 -0.550 9.008 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.713 -1.137 8.220 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.765 -0.348 9.814 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.181 0.575 8.351 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.934 -0.549 6.572 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.420 1.159 6.682 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.725 0.697 6.961 1.00 0.00 H new ATOM 124 N ILE A 8 -5.975 3.327 11.327 1.00 0.00 N ATOM 125 CA ILE A 8 -5.809 4.617 12.062 1.00 0.00 C ATOM 126 C ILE A 8 -4.356 5.086 11.824 1.00 0.00 C ATOM 127 O ILE A 8 -3.452 4.276 11.894 1.00 0.00 O ATOM 128 CB ILE A 8 -6.049 4.394 13.579 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.467 3.781 13.778 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.966 5.774 14.290 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.702 3.404 15.254 1.00 0.00 C ATOM 0 H ILE A 8 -5.915 2.491 11.908 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.523 5.362 11.711 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.303 3.717 13.996 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.225 4.495 13.456 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.576 2.896 13.151 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.132 5.643 15.359 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.980 6.209 14.126 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.728 6.439 13.884 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.699 2.978 15.366 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.957 2.671 15.565 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.616 4.295 15.875 1.00 0.00 H new ATOM 143 N PRO A 9 -4.159 6.357 11.550 1.00 0.00 N ATOM 144 CA PRO A 9 -2.817 6.923 11.231 1.00 0.00 C ATOM 145 C PRO A 9 -1.999 6.991 12.522 1.00 0.00 C ATOM 146 O PRO A 9 -0.825 6.683 12.540 1.00 0.00 O ATOM 147 CB PRO A 9 -3.094 8.292 10.633 1.00 0.00 C ATOM 148 CG PRO A 9 -4.459 8.702 11.214 1.00 0.00 C ATOM 149 CD PRO A 9 -5.215 7.415 11.518 1.00 0.00 C ATOM 0 HA PRO A 9 -2.238 6.324 10.528 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.317 9.007 10.904 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.123 8.250 9.544 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.331 9.297 12.118 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.012 9.316 10.504 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.741 7.479 12.471 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.964 7.205 10.754 1.00 0.00 H new ATOM 157 N ALA A 10 -2.682 7.400 13.562 1.00 0.00 N ATOM 158 CA ALA A 10 -2.052 7.531 14.912 1.00 0.00 C ATOM 159 C ALA A 10 -1.490 6.183 15.389 1.00 0.00 C ATOM 160 O ALA A 10 -0.519 6.140 16.120 1.00 0.00 O ATOM 161 CB ALA A 10 -3.111 8.034 15.899 1.00 0.00 C ATOM 0 H ALA A 10 -3.669 7.654 13.531 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.224 8.237 14.855 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.667 8.135 16.889 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.485 9.003 15.569 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.935 7.322 15.942 1.00 0.00 H new ATOM 167 N CYS A 11 -2.127 5.128 14.950 1.00 0.00 N ATOM 168 CA CYS A 11 -1.689 3.753 15.333 1.00 0.00 C ATOM 169 C CYS A 11 -0.561 3.348 14.396 1.00 0.00 C ATOM 170 O CYS A 11 0.519 3.012 14.836 1.00 0.00 O ATOM 171 CB CYS A 11 -2.818 2.752 15.164 1.00 0.00 C ATOM 172 SG CYS A 11 -2.360 1.033 15.502 1.00 0.00 S ATOM 0 H CYS A 11 -2.941 5.162 14.336 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.375 3.758 16.377 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.637 3.033 15.826 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.196 2.819 14.144 1.00 0.00 H new ATOM 177 N ARG A 12 -0.880 3.411 13.126 1.00 0.00 N ATOM 178 CA ARG A 12 0.072 3.056 12.028 1.00 0.00 C ATOM 179 C ARG A 12 1.423 3.748 12.263 1.00 0.00 C ATOM 180 O ARG A 12 2.457 3.245 11.870 1.00 0.00 O ATOM 181 CB ARG A 12 -0.614 3.489 10.704 1.00 0.00 C ATOM 182 CG ARG A 12 0.245 3.205 9.440 1.00 0.00 C ATOM 183 CD ARG A 12 1.203 4.374 9.123 1.00 0.00 C ATOM 184 NE ARG A 12 0.383 5.607 8.879 1.00 0.00 N ATOM 185 CZ ARG A 12 0.465 6.681 9.628 1.00 0.00 C ATOM 186 NH1 ARG A 12 1.283 6.744 10.644 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.301 7.691 9.323 1.00 0.00 N ATOM 0 H ARG A 12 -1.798 3.706 12.794 1.00 0.00 H new ATOM 0 HA ARG A 12 0.291 1.989 11.990 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.567 2.968 10.611 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.836 4.555 10.751 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.822 2.293 9.590 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.410 3.031 8.587 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.892 4.535 9.952 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.808 4.141 8.247 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.269 5.610 8.094 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.877 5.946 10.871 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.328 7.591 11.211 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.935 7.628 8.526 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.267 8.544 9.881 1.00 0.00 H new ATOM 201 N ARG A 13 1.350 4.886 12.911 1.00 0.00 N ATOM 202 CA ARG A 13 2.574 5.686 13.227 1.00 0.00 C ATOM 203 C ARG A 13 3.457 4.829 14.142 1.00 0.00 C ATOM 204 O ARG A 13 4.582 4.513 13.807 1.00 0.00 O ATOM 205 CB ARG A 13 2.115 6.999 13.920 1.00 0.00 C ATOM 206 CG ARG A 13 3.285 7.979 14.219 1.00 0.00 C ATOM 207 CD ARG A 13 4.172 7.498 15.389 1.00 0.00 C ATOM 208 NE ARG A 13 5.140 8.588 15.718 1.00 0.00 N ATOM 209 CZ ARG A 13 6.069 8.421 16.627 1.00 0.00 C ATOM 210 NH1 ARG A 13 6.170 7.289 17.272 1.00 0.00 N ATOM 211 NH2 ARG A 13 6.881 9.414 16.864 1.00 0.00 N ATOM 0 H ARG A 13 0.478 5.301 13.240 1.00 0.00 H new ATOM 0 HA ARG A 13 3.148 5.952 12.339 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.384 7.500 13.285 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.610 6.751 14.854 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.898 8.092 13.325 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.880 8.963 14.455 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.559 7.259 16.258 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.704 6.587 15.114 1.00 0.00 H new ATOM 0 HE ARG A 13 5.076 9.479 15.226 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.523 6.527 17.069 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.896 7.167 17.978 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.782 10.288 16.348 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.615 9.316 17.565 1.00 0.00 H new ATOM 225 N ASN A 14 2.897 4.484 15.272 1.00 0.00 N ATOM 226 CA ASN A 14 3.618 3.649 16.281 1.00 0.00 C ATOM 227 C ASN A 14 3.457 2.145 15.960 1.00 0.00 C ATOM 228 O ASN A 14 3.863 1.305 16.739 1.00 0.00 O ATOM 229 CB ASN A 14 3.028 4.000 17.664 1.00 0.00 C ATOM 230 CG ASN A 14 3.774 3.261 18.784 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.880 3.610 19.147 1.00 0.00 O ATOM 232 ND2 ASN A 14 3.202 2.235 19.353 1.00 0.00 N ATOM 0 H ASN A 14 1.951 4.751 15.544 1.00 0.00 H new ATOM 0 HA ASN A 14 4.688 3.855 16.266 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.092 5.076 17.828 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.971 3.735 17.690 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.683 1.731 20.098 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.274 1.937 19.053 1.00 0.00 H new ATOM 239 N HIS A 15 2.874 1.849 14.822 1.00 0.00 N ATOM 240 CA HIS A 15 2.664 0.423 14.416 1.00 0.00 C ATOM 241 C HIS A 15 2.839 0.224 12.901 1.00 0.00 C ATOM 242 O HIS A 15 2.005 -0.367 12.240 1.00 0.00 O ATOM 243 CB HIS A 15 1.236 -0.007 14.865 1.00 0.00 C ATOM 244 CG HIS A 15 1.150 0.045 16.394 1.00 0.00 C ATOM 245 ND1 HIS A 15 1.749 -0.776 17.192 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.475 0.909 17.241 1.00 0.00 C ATOM 247 CE1 HIS A 15 1.481 -0.469 18.420 1.00 0.00 C ATOM 248 NE2 HIS A 15 0.692 0.574 18.497 1.00 0.00 N ATOM 0 H HIS A 15 2.533 2.539 14.153 1.00 0.00 H new ATOM 0 HA HIS A 15 3.417 -0.199 14.900 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.489 0.654 14.424 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.019 -1.015 14.511 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.344 -1.550 16.898 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.140 1.737 16.919 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.861 -1.006 19.276 1.00 0.00 H new ATOM 256 N LYS A 16 3.937 0.735 12.400 1.00 0.00 N ATOM 257 CA LYS A 16 4.259 0.623 10.946 1.00 0.00 C ATOM 258 C LYS A 16 4.325 -0.852 10.509 1.00 0.00 C ATOM 259 O LYS A 16 3.379 -1.370 9.946 1.00 0.00 O ATOM 260 CB LYS A 16 5.621 1.323 10.680 1.00 0.00 C ATOM 261 CG LYS A 16 5.513 2.857 10.826 1.00 0.00 C ATOM 262 CD LYS A 16 4.722 3.450 9.633 1.00 0.00 C ATOM 263 CE LYS A 16 4.637 4.979 9.767 1.00 0.00 C ATOM 264 NZ LYS A 16 6.002 5.579 9.760 1.00 0.00 N ATOM 0 H LYS A 16 4.636 1.234 12.950 1.00 0.00 H new ATOM 0 HA LYS A 16 3.473 1.106 10.366 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.368 0.943 11.377 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.967 1.076 9.676 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.015 3.107 11.763 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.509 3.297 10.867 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.210 3.185 8.695 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.720 3.023 9.602 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.048 5.390 8.947 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.122 5.241 10.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.013 6.409 9.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.258 5.870 10.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.688 4.877 9.416 1.00 0.00 H new ATOM 278 N LYS A 17 5.441 -1.480 10.786 1.00 0.00 N ATOM 279 CA LYS A 17 5.635 -2.918 10.415 1.00 0.00 C ATOM 280 C LYS A 17 4.949 -3.794 11.478 1.00 0.00 C ATOM 281 O LYS A 17 4.769 -4.981 11.296 1.00 0.00 O ATOM 282 CB LYS A 17 7.162 -3.194 10.350 1.00 0.00 C ATOM 283 CG LYS A 17 7.544 -4.195 9.221 1.00 0.00 C ATOM 284 CD LYS A 17 6.886 -5.578 9.404 1.00 0.00 C ATOM 285 CE LYS A 17 7.431 -6.544 8.341 1.00 0.00 C ATOM 286 NZ LYS A 17 6.792 -7.881 8.501 1.00 0.00 N ATOM 0 H LYS A 17 6.237 -1.052 11.260 1.00 0.00 H new ATOM 0 HA LYS A 17 5.194 -3.149 9.445 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.690 -2.254 10.191 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.497 -3.589 11.309 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.247 -3.780 8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.627 -4.313 9.197 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.094 -5.963 10.402 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.803 -5.493 9.314 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.232 -6.152 7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.513 -6.634 8.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.163 -8.532 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.004 -8.256 9.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.762 -7.789 8.387 1.00 0.00 H new ATOM 300 N PHE A 18 4.585 -3.165 12.569 1.00 0.00 N ATOM 301 CA PHE A 18 3.899 -3.871 13.696 1.00 0.00 C ATOM 302 C PHE A 18 2.640 -4.531 13.129 1.00 0.00 C ATOM 303 O PHE A 18 2.236 -5.601 13.541 1.00 0.00 O ATOM 304 CB PHE A 18 3.524 -2.841 14.734 1.00 0.00 C ATOM 305 CG PHE A 18 2.979 -3.490 16.015 1.00 0.00 C ATOM 306 CD1 PHE A 18 1.638 -3.813 16.113 1.00 0.00 C ATOM 307 CD2 PHE A 18 3.815 -3.754 17.083 1.00 0.00 C ATOM 308 CE1 PHE A 18 1.138 -4.390 17.260 1.00 0.00 C ATOM 309 CE2 PHE A 18 3.315 -4.333 18.232 1.00 0.00 C ATOM 310 CZ PHE A 18 1.977 -4.651 18.321 1.00 0.00 C ATOM 0 H PHE A 18 4.738 -2.169 12.729 1.00 0.00 H new ATOM 0 HA PHE A 18 4.539 -4.626 14.152 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.398 -2.236 14.977 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.774 -2.166 14.321 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.977 -3.611 15.283 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.864 -3.506 17.019 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.089 -4.638 17.327 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.974 -4.537 19.063 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.587 -5.104 19.221 1.00 0.00 H new ATOM 320 N CYS A 19 2.079 -3.826 12.180 1.00 0.00 N ATOM 321 CA CYS A 19 0.839 -4.305 11.499 1.00 0.00 C ATOM 322 C CYS A 19 1.191 -5.445 10.534 1.00 0.00 C ATOM 323 O CYS A 19 0.463 -6.406 10.385 1.00 0.00 O ATOM 324 CB CYS A 19 0.198 -3.156 10.705 1.00 0.00 C ATOM 325 SG CYS A 19 -1.260 -3.634 9.745 1.00 0.00 S ATOM 0 H CYS A 19 2.431 -2.929 11.845 1.00 0.00 H new ATOM 0 HA CYS A 19 0.137 -4.661 12.253 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.082 -2.363 11.399 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.943 -2.738 10.028 1.00 0.00 H new