USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 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 K(o=0.38,f=-1.2) USER MOD Set 1.2: A 15 HIS :FLIP no HE2:sc= 0.382 F(o=-1.3,f=0.38) USER MOD Single : A 2 ASN : amide:sc= -1.87! C(o=-1.9!,f=-6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0383) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 1.125 5.105 -5.186 1.00 0.00 N ATOM 24 CA ASN A 2 -0.306 5.084 -4.914 1.00 0.00 C ATOM 25 C ASN A 2 -0.556 4.890 -3.424 1.00 0.00 C ATOM 26 O ASN A 2 -0.549 3.764 -2.925 1.00 0.00 O ATOM 27 CB ASN A 2 -0.992 3.971 -5.711 1.00 0.00 C ATOM 28 CG ASN A 2 -2.492 3.933 -5.481 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.109 4.944 -5.149 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.087 2.762 -5.650 1.00 0.00 N ATOM 0 HA ASN A 2 -0.728 6.041 -5.223 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.794 4.114 -6.773 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.560 3.010 -5.433 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.093 2.675 -5.504 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.539 1.947 -5.926 1.00 0.00 H new ATOM 37 N TRP A 3 -0.777 5.997 -2.726 1.00 0.00 N ATOM 38 CA TRP A 3 -1.023 5.971 -1.286 1.00 0.00 C ATOM 39 C TRP A 3 -2.276 5.166 -0.954 1.00 0.00 C ATOM 40 O TRP A 3 -2.415 4.635 0.147 1.00 0.00 O ATOM 41 CB TRP A 3 -1.146 7.398 -0.737 1.00 0.00 C ATOM 42 CG TRP A 3 -2.180 8.232 -1.439 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.019 8.934 -2.600 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.531 8.457 -1.021 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.188 9.572 -2.932 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.131 9.296 -1.978 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.295 8.026 0.068 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.456 9.714 -1.876 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.609 8.442 0.168 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.178 9.277 -0.800 1.00 0.00 C ATOM 0 H TRP A 3 -0.791 6.931 -3.136 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.172 5.483 -0.810 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.392 7.349 0.324 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.178 7.893 -0.818 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.105 8.980 -3.173 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.331 10.157 -3.755 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.865 7.379 0.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.897 10.360 -2.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.207 8.117 1.007 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.209 9.583 -0.695 1.00 0.00 H new ATOM 61 N ARG A 4 -3.173 5.054 -1.926 1.00 0.00 N ATOM 62 CA ARG A 4 -4.411 4.310 -1.737 1.00 0.00 C ATOM 63 C ARG A 4 -4.138 2.849 -1.453 1.00 0.00 C ATOM 64 O ARG A 4 -4.957 2.161 -0.847 1.00 0.00 O ATOM 65 CB ARG A 4 -5.319 4.436 -2.956 1.00 0.00 C ATOM 66 CG ARG A 4 -6.302 5.594 -2.880 1.00 0.00 C ATOM 67 CD ARG A 4 -7.201 5.492 -1.654 1.00 0.00 C ATOM 68 NE ARG A 4 -7.794 4.160 -1.503 1.00 0.00 N ATOM 69 CZ ARG A 4 -8.729 3.856 -0.599 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.204 4.795 0.211 1.00 0.00 N ATOM 71 NH2 ARG A 4 -9.189 2.611 -0.509 1.00 0.00 N ATOM 0 H ARG A 4 -3.066 5.469 -2.852 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.917 4.743 -0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.701 4.556 -3.846 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.877 3.507 -3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.753 6.535 -2.851 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.916 5.610 -3.781 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.622 5.732 -0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.996 6.234 -1.727 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.473 3.420 -2.127 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.855 5.751 0.144 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.918 4.560 0.901 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.828 1.888 -1.131 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.903 2.380 0.182 1.00 0.00 H new ATOM 85 N CYS A 5 -2.987 2.392 -1.891 1.00 0.00 N ATOM 86 CA CYS A 5 -2.575 1.015 -1.675 1.00 0.00 C ATOM 87 C CYS A 5 -2.475 0.722 -0.188 1.00 0.00 C ATOM 88 O CYS A 5 -2.745 -0.389 0.254 1.00 0.00 O ATOM 89 CB CYS A 5 -1.227 0.747 -2.330 1.00 0.00 C ATOM 90 SG CYS A 5 -1.326 0.376 -4.112 1.00 0.00 S ATOM 0 H CYS A 5 -2.310 2.957 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.325 0.365 -2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.586 1.617 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.748 -0.090 -1.822 1.00 0.00 H new ATOM 95 N CYS A 6 -2.125 1.738 0.583 1.00 0.00 N ATOM 96 CA CYS A 6 -1.980 1.577 2.023 1.00 0.00 C ATOM 97 C CYS A 6 -3.340 1.403 2.688 1.00 0.00 C ATOM 98 O CYS A 6 -3.434 0.948 3.829 1.00 0.00 O ATOM 99 CB CYS A 6 -1.234 2.770 2.615 1.00 0.00 C ATOM 100 SG CYS A 6 0.147 3.352 1.578 1.00 0.00 S ATOM 0 H CYS A 6 -1.936 2.680 0.239 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.397 0.676 2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.937 3.590 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.850 2.497 3.598 1.00 0.00 H new ATOM 105 N LEU A 7 -4.390 1.753 1.961 1.00 0.00 N ATOM 106 CA LEU A 7 -5.747 1.614 2.464 1.00 0.00 C ATOM 107 C LEU A 7 -6.378 0.358 1.878 1.00 0.00 C ATOM 108 O LEU A 7 -7.558 0.078 2.082 1.00 0.00 O ATOM 109 CB LEU A 7 -6.588 2.846 2.115 1.00 0.00 C ATOM 110 CG LEU A 7 -6.195 4.133 2.847 1.00 0.00 C ATOM 111 CD1 LEU A 7 -5.196 4.935 2.026 1.00 0.00 C ATOM 112 CD2 LEU A 7 -7.428 4.969 3.156 1.00 0.00 C ATOM 0 H LEU A 7 -4.327 2.136 1.018 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.713 1.529 3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.518 3.022 1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.633 2.627 2.334 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.720 3.859 3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.930 5.845 2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.300 4.338 1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.641 5.198 1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.129 5.879 3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.932 5.231 2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.107 4.396 3.788 1.00 0.00 H new ATOM 124 N ILE A 8 -5.570 -0.389 1.133 1.00 0.00 N ATOM 125 CA ILE A 8 -6.007 -1.628 0.511 1.00 0.00 C ATOM 126 C ILE A 8 -5.042 -2.745 0.890 1.00 0.00 C ATOM 127 O ILE A 8 -3.938 -2.826 0.352 1.00 0.00 O ATOM 128 CB ILE A 8 -6.073 -1.508 -1.029 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.980 -0.343 -1.440 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.571 -2.811 -1.644 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.896 0.005 -2.911 1.00 0.00 C ATOM 0 H ILE A 8 -4.596 -0.151 0.945 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.012 -1.850 0.871 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.068 -1.310 -1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.012 -0.593 -1.193 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.716 0.536 -0.852 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.612 -2.709 -2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.891 -3.621 -1.381 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.567 -3.036 -1.263 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.565 0.838 -3.127 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.873 0.287 -3.160 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.189 -0.859 -3.507 1.00 0.00 H new ATOM 143 N PRO A 9 -5.454 -3.618 1.826 1.00 0.00 N ATOM 144 CA PRO A 9 -4.635 -4.735 2.320 1.00 0.00 C ATOM 145 C PRO A 9 -3.908 -5.507 1.219 1.00 0.00 C ATOM 146 O PRO A 9 -2.780 -5.951 1.410 1.00 0.00 O ATOM 147 CB PRO A 9 -5.662 -5.633 3.006 1.00 0.00 C ATOM 148 CG PRO A 9 -6.706 -4.694 3.498 1.00 0.00 C ATOM 149 CD PRO A 9 -6.774 -3.575 2.491 1.00 0.00 C ATOM 0 HA PRO A 9 -3.832 -4.380 2.966 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.079 -6.362 2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.214 -6.194 3.826 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.669 -5.196 3.588 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.452 -4.313 4.487 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.586 -3.726 1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.948 -2.613 2.973 1.00 0.00 H new ATOM 157 N ALA A 10 -4.553 -5.651 0.069 1.00 0.00 N ATOM 158 CA ALA A 10 -3.970 -6.376 -1.054 1.00 0.00 C ATOM 159 C ALA A 10 -2.743 -5.662 -1.623 1.00 0.00 C ATOM 160 O ALA A 10 -1.752 -6.302 -1.970 1.00 0.00 O ATOM 161 CB ALA A 10 -5.012 -6.581 -2.142 1.00 0.00 C ATOM 0 H ALA A 10 -5.483 -5.274 -0.112 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.639 -7.346 -0.683 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.566 -7.123 -2.976 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.848 -7.155 -1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.370 -5.612 -2.490 1.00 0.00 H new ATOM 167 N CYS A 11 -2.796 -4.339 -1.692 1.00 0.00 N ATOM 168 CA CYS A 11 -1.688 -3.567 -2.243 1.00 0.00 C ATOM 169 C CYS A 11 -0.694 -3.179 -1.152 1.00 0.00 C ATOM 170 O CYS A 11 0.510 -3.082 -1.401 1.00 0.00 O ATOM 171 CB CYS A 11 -2.208 -2.312 -2.954 1.00 0.00 C ATOM 172 SG CYS A 11 -1.066 -1.638 -4.209 1.00 0.00 S ATOM 0 H CYS A 11 -3.588 -3.780 -1.376 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.171 -4.194 -2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.159 -2.546 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.407 -1.542 -2.209 1.00 0.00 H new ATOM 177 N ARG A 12 -1.197 -2.968 0.060 1.00 0.00 N ATOM 178 CA ARG A 12 -0.348 -2.590 1.184 1.00 0.00 C ATOM 179 C ARG A 12 0.601 -3.719 1.549 1.00 0.00 C ATOM 180 O ARG A 12 1.690 -3.485 2.062 1.00 0.00 O ATOM 181 CB ARG A 12 -1.190 -2.218 2.399 1.00 0.00 C ATOM 182 CG ARG A 12 -0.412 -1.443 3.446 1.00 0.00 C ATOM 183 CD ARG A 12 -1.243 -1.178 4.686 1.00 0.00 C ATOM 184 NE ARG A 12 -0.478 -0.462 5.705 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.988 0.472 6.505 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.259 0.843 6.377 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.216 1.053 7.416 1.00 0.00 N ATOM 0 H ARG A 12 -2.187 -3.052 0.289 1.00 0.00 H new ATOM 0 HA ARG A 12 0.236 -1.722 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.043 -1.623 2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.589 -3.127 2.850 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.483 -2.002 3.721 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.079 -0.495 3.023 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.124 -0.596 4.416 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.599 -2.124 5.095 1.00 0.00 H new ATOM 0 HE ARG A 12 0.510 -0.693 5.810 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.847 0.411 5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.646 1.559 6.992 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.764 0.783 7.501 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.603 1.769 8.031 1.00 0.00 H new ATOM 201 N ARG A 13 0.173 -4.943 1.287 1.00 0.00 N ATOM 202 CA ARG A 13 0.993 -6.115 1.572 1.00 0.00 C ATOM 203 C ARG A 13 2.287 -6.075 0.768 1.00 0.00 C ATOM 204 O ARG A 13 3.334 -6.520 1.237 1.00 0.00 O ATOM 205 CB ARG A 13 0.227 -7.400 1.260 1.00 0.00 C ATOM 206 CG ARG A 13 -0.629 -7.896 2.412 1.00 0.00 C ATOM 207 CD ARG A 13 -1.459 -9.101 2.004 1.00 0.00 C ATOM 208 NE ARG A 13 -2.254 -9.626 3.114 1.00 0.00 N ATOM 209 CZ ARG A 13 -2.777 -10.853 3.141 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.586 -11.682 2.119 1.00 0.00 N ATOM 211 NH2 ARG A 13 -3.492 -11.248 4.190 1.00 0.00 N ATOM 0 H ARG A 13 -0.737 -5.154 0.877 1.00 0.00 H new ATOM 0 HA ARG A 13 1.239 -6.102 2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.410 -7.231 0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.938 -8.179 0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.010 -8.160 3.255 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.287 -7.096 2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.122 -8.823 1.184 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.800 -9.884 1.629 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.418 -9.017 3.916 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.039 -11.380 1.313 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.987 -12.620 2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.641 -10.613 4.974 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.892 -12.186 4.211 1.00 0.00 H new ATOM 225 N ASN A 14 2.203 -5.533 -0.438 1.00 0.00 N ATOM 226 CA ASN A 14 3.362 -5.427 -1.315 1.00 0.00 C ATOM 227 C ASN A 14 4.090 -4.104 -1.086 1.00 0.00 C ATOM 228 O ASN A 14 5.299 -4.001 -1.282 1.00 0.00 O ATOM 229 CB ASN A 14 2.920 -5.543 -2.781 1.00 0.00 C ATOM 230 CG ASN A 14 4.012 -5.155 -3.764 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.101 -4.003 -4.190 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.845 -6.116 -4.136 1.00 0.00 N ATOM 0 H ASN A 14 1.341 -5.158 -0.834 1.00 0.00 H new ATOM 0 HA ASN A 14 4.050 -6.241 -1.085 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.607 -6.568 -2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.050 -4.907 -2.944 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.594 -5.914 -4.799 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.738 -7.058 -3.760 1.00 0.00 H new ATOM 239 N HIS A 15 3.353 -3.099 -0.640 1.00 0.00 N ATOM 240 CA HIS A 15 3.935 -1.782 -0.410 1.00 0.00 C ATOM 241 C HIS A 15 4.044 -1.482 1.079 1.00 0.00 C ATOM 242 O HIS A 15 3.896 -0.339 1.511 1.00 0.00 O ATOM 243 CB HIS A 15 3.111 -0.704 -1.120 1.00 0.00 C ATOM 244 CG HIS A 15 3.133 -0.829 -2.612 1.00 0.00 C ATOM 245 ND1 HIS A 15 2.169 -1.206 -3.484 1.00 0.00 N flip ATOM 246 CD2 HIS A 15 4.251 -0.567 -3.377 1.00 0.00 C flip ATOM 247 CE1 HIS A 15 2.714 -1.167 -4.744 1.00 0.00 C flip ATOM 248 NE2 HIS A 15 3.971 -0.778 -4.649 1.00 0.00 N flip ATOM 0 H HIS A 15 2.357 -3.167 -0.431 1.00 0.00 H new ATOM 0 HA HIS A 15 4.943 -1.779 -0.825 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.079 -0.758 -0.773 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.491 0.278 -0.839 1.00 0.00 H new ATOM 0 HD1 HIS A 15 1.213 -1.471 -3.248 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.207 -0.240 -2.994 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.199 -1.414 -5.661 1.00 0.00 H new ATOM 257 N LYS A 16 4.338 -2.519 1.854 1.00 0.00 N ATOM 258 CA LYS A 16 4.474 -2.392 3.303 1.00 0.00 C ATOM 259 C LYS A 16 5.742 -1.626 3.667 1.00 0.00 C ATOM 260 O LYS A 16 5.974 -1.308 4.831 1.00 0.00 O ATOM 261 CB LYS A 16 4.499 -3.775 3.959 1.00 0.00 C ATOM 262 CG LYS A 16 5.626 -4.666 3.457 1.00 0.00 C ATOM 263 CD LYS A 16 5.729 -5.955 4.260 1.00 0.00 C ATOM 264 CE LYS A 16 4.473 -6.800 4.131 1.00 0.00 C ATOM 265 NZ LYS A 16 4.640 -8.141 4.754 1.00 0.00 N ATOM 0 H LYS A 16 4.488 -3.464 1.502 1.00 0.00 H new ATOM 0 HA LYS A 16 3.613 -1.835 3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.595 -3.655 5.038 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.546 -4.272 3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.460 -4.905 2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.570 -4.125 3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.590 -6.529 3.918 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.901 -5.717 5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.637 -6.282 4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.222 -6.918 3.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.761 -8.686 4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.421 -8.646 4.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.855 -8.030 5.765 1.00 0.00 H new ATOM 279 N LYS A 17 6.568 -1.348 2.667 1.00 0.00 N ATOM 280 CA LYS A 17 7.804 -0.620 2.888 1.00 0.00 C ATOM 281 C LYS A 17 7.543 0.874 2.947 1.00 0.00 C ATOM 282 O LYS A 17 8.310 1.624 3.545 1.00 0.00 O ATOM 283 CB LYS A 17 8.818 -0.936 1.789 1.00 0.00 C ATOM 284 CG LYS A 17 10.040 -1.696 2.285 1.00 0.00 C ATOM 285 CD LYS A 17 10.872 -0.852 3.239 1.00 0.00 C ATOM 286 CE LYS A 17 12.008 -1.653 3.855 1.00 0.00 C ATOM 287 NZ LYS A 17 11.517 -2.631 4.867 1.00 0.00 N ATOM 0 H LYS A 17 6.402 -1.617 1.697 1.00 0.00 H new ATOM 0 HA LYS A 17 8.218 -0.937 3.845 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.327 -1.522 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.143 -0.003 1.328 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.722 -2.609 2.788 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.652 -1.997 1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.280 0.006 2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.233 -0.460 4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.545 -2.184 3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.719 -0.972 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.328 -3.059 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.912 -2.142 5.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.968 -3.376 4.392 1.00 0.00 H new ATOM 301 N PHE A 18 6.464 1.293 2.315 1.00 0.00 N ATOM 302 CA PHE A 18 6.087 2.695 2.305 1.00 0.00 C ATOM 303 C PHE A 18 4.972 2.938 3.308 1.00 0.00 C ATOM 304 O PHE A 18 4.982 3.919 4.047 1.00 0.00 O ATOM 305 CB PHE A 18 5.632 3.122 0.908 1.00 0.00 C ATOM 306 CG PHE A 18 6.753 3.265 -0.081 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.469 4.449 -0.166 1.00 0.00 C ATOM 308 CD2 PHE A 18 7.089 2.221 -0.927 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.499 4.588 -1.076 1.00 0.00 C ATOM 310 CE2 PHE A 18 8.118 2.354 -1.838 1.00 0.00 C ATOM 311 CZ PHE A 18 8.824 3.539 -1.913 1.00 0.00 C ATOM 0 H PHE A 18 5.831 0.681 1.800 1.00 0.00 H new ATOM 0 HA PHE A 18 6.958 3.289 2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.918 2.390 0.530 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.104 4.073 0.984 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.219 5.272 0.487 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.540 1.293 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.049 5.516 -1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.371 1.532 -2.491 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.629 3.645 -2.625 1.00 0.00 H new ATOM 321 N CYS A 19 4.015 2.023 3.338 1.00 0.00 N ATOM 322 CA CYS A 19 2.881 2.145 4.242 1.00 0.00 C ATOM 323 C CYS A 19 3.149 1.412 5.555 1.00 0.00 C ATOM 324 O CYS A 19 2.340 0.591 6.001 1.00 0.00 O ATOM 325 CB CYS A 19 1.606 1.619 3.580 1.00 0.00 C ATOM 326 SG CYS A 19 1.536 1.889 1.779 1.00 0.00 S ATOM 0 H CYS A 19 4.000 1.190 2.749 1.00 0.00 H new ATOM 0 HA CYS A 19 2.740 3.202 4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.520 0.551 3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.744 2.100 4.042 1.00 0.00 H new