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= -0.0105 K(o=-0.56,f=-3.1) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -0.554 X(o=-0.56,f=-0.93) USER MOD Single : A 2 ASN : amide:sc= -1.91! C(o=-1.9!,f=-7.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0644) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 1.206 5.569 -5.005 1.00 0.00 N ATOM 24 CA ASN A 2 -0.184 5.156 -4.848 1.00 0.00 C ATOM 25 C ASN A 2 -0.494 4.906 -3.377 1.00 0.00 C ATOM 26 O ASN A 2 -0.493 3.764 -2.914 1.00 0.00 O ATOM 27 CB ASN A 2 -0.467 3.892 -5.669 1.00 0.00 C ATOM 28 CG ASN A 2 -1.954 3.618 -5.829 1.00 0.00 C ATOM 29 OD1 ASN A 2 -2.772 4.058 -5.023 1.00 0.00 O ATOM 30 ND2 ASN A 2 -2.314 2.883 -6.872 1.00 0.00 N ATOM 0 HA ASN A 2 -0.826 5.957 -5.214 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.012 3.994 -6.654 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.006 3.037 -5.187 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.298 2.665 -7.027 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.607 2.535 -7.519 1.00 0.00 H new ATOM 37 N TRP A 3 -0.763 5.986 -2.650 1.00 0.00 N ATOM 38 CA TRP A 3 -1.071 5.902 -1.224 1.00 0.00 C ATOM 39 C TRP A 3 -2.342 5.096 -0.984 1.00 0.00 C ATOM 40 O TRP A 3 -2.556 4.553 0.100 1.00 0.00 O ATOM 41 CB TRP A 3 -1.210 7.307 -0.618 1.00 0.00 C ATOM 42 CG TRP A 3 -2.154 8.205 -1.364 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.857 8.993 -2.438 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.546 8.413 -1.086 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.978 9.670 -2.852 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.026 9.333 -2.037 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.432 7.910 -0.129 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.351 9.760 -2.057 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.747 8.335 -0.150 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.195 9.252 -1.109 1.00 0.00 C ATOM 0 H TRP A 3 -0.774 6.934 -3.026 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.244 5.389 -0.733 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.552 7.214 0.413 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.227 7.777 -0.587 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.882 9.073 -2.896 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.023 10.318 -3.638 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.095 7.202 0.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.700 10.467 -2.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.440 7.954 0.585 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.229 9.564 -1.099 1.00 0.00 H new ATOM 61 N ARG A 4 -3.171 4.999 -2.014 1.00 0.00 N ATOM 62 CA ARG A 4 -4.418 4.255 -1.921 1.00 0.00 C ATOM 63 C ARG A 4 -4.146 2.791 -1.663 1.00 0.00 C ATOM 64 O ARG A 4 -4.960 2.092 -1.061 1.00 0.00 O ATOM 65 CB ARG A 4 -5.248 4.423 -3.190 1.00 0.00 C ATOM 66 CG ARG A 4 -6.216 5.592 -3.140 1.00 0.00 C ATOM 67 CD ARG A 4 -7.342 5.335 -2.151 1.00 0.00 C ATOM 68 NE ARG A 4 -8.281 6.456 -2.080 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.447 6.412 -1.432 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.820 5.301 -0.805 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.239 7.481 -1.413 1.00 0.00 N ATOM 0 H ARG A 4 -3.002 5.427 -2.924 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.988 4.656 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.576 4.556 -4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.809 3.506 -3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.681 6.498 -2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.633 5.764 -4.132 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.879 4.431 -2.440 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.921 5.153 -1.162 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.029 7.323 -2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.215 4.480 -0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.711 5.269 -0.310 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.955 8.335 -1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.130 7.447 -0.918 1.00 0.00 H new ATOM 85 N CYS A 5 -2.992 2.345 -2.107 1.00 0.00 N ATOM 86 CA CYS A 5 -2.580 0.967 -1.908 1.00 0.00 C ATOM 87 C CYS A 5 -2.472 0.669 -0.425 1.00 0.00 C ATOM 88 O CYS A 5 -2.763 -0.436 0.021 1.00 0.00 O ATOM 89 CB CYS A 5 -1.232 0.710 -2.567 1.00 0.00 C ATOM 90 SG CYS A 5 -1.341 0.143 -4.294 1.00 0.00 S ATOM 0 H CYS A 5 -2.316 2.918 -2.612 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.329 0.318 -2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.643 1.627 -2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.692 -0.037 -1.985 1.00 0.00 H new ATOM 95 N CYS A 6 -2.104 1.684 0.342 1.00 0.00 N ATOM 96 CA CYS A 6 -1.939 1.527 1.781 1.00 0.00 C ATOM 97 C CYS A 6 -3.293 1.376 2.465 1.00 0.00 C ATOM 98 O CYS A 6 -3.378 0.963 3.622 1.00 0.00 O ATOM 99 CB CYS A 6 -1.169 2.713 2.356 1.00 0.00 C ATOM 100 SG CYS A 6 0.189 3.288 1.284 1.00 0.00 S ATOM 0 H CYS A 6 -1.914 2.624 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.365 0.620 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.861 3.538 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.761 2.434 3.328 1.00 0.00 H new ATOM 105 N LEU A 7 -4.349 1.697 1.736 1.00 0.00 N ATOM 106 CA LEU A 7 -5.702 1.577 2.256 1.00 0.00 C ATOM 107 C LEU A 7 -6.306 0.256 1.805 1.00 0.00 C ATOM 108 O LEU A 7 -7.379 -0.143 2.252 1.00 0.00 O ATOM 109 CB LEU A 7 -6.566 2.748 1.782 1.00 0.00 C ATOM 110 CG LEU A 7 -6.061 4.135 2.187 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.962 5.216 1.616 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.982 4.254 3.702 1.00 0.00 C ATOM 0 H LEU A 7 -4.295 2.044 0.778 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.667 1.601 3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.639 2.708 0.695 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.574 2.617 2.174 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.059 4.269 1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.588 6.196 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.970 5.146 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.975 5.083 1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.621 5.247 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.972 4.099 4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.296 3.501 4.091 1.00 0.00 H new ATOM 124 N ILE A 8 -5.583 -0.426 0.932 1.00 0.00 N ATOM 125 CA ILE A 8 -6.021 -1.705 0.398 1.00 0.00 C ATOM 126 C ILE A 8 -5.087 -2.808 0.877 1.00 0.00 C ATOM 127 O ILE A 8 -3.933 -2.873 0.460 1.00 0.00 O ATOM 128 CB ILE A 8 -6.046 -1.694 -1.146 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.893 -0.526 -1.659 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.587 -3.016 -1.679 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.750 -0.279 -3.145 1.00 0.00 C ATOM 0 H ILE A 8 -4.681 -0.111 0.575 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.034 -1.888 0.756 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.025 -1.566 -1.507 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.941 -0.721 -1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.612 0.379 -1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.598 -2.992 -2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.950 -3.833 -1.341 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.601 -3.170 -1.309 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.379 0.563 -3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.710 -0.052 -3.378 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.059 -1.169 -3.693 1.00 0.00 H new ATOM 143 N PRO A 9 -5.583 -3.698 1.752 1.00 0.00 N ATOM 144 CA PRO A 9 -4.792 -4.803 2.317 1.00 0.00 C ATOM 145 C PRO A 9 -4.052 -5.623 1.259 1.00 0.00 C ATOM 146 O PRO A 9 -2.977 -6.156 1.521 1.00 0.00 O ATOM 147 CB PRO A 9 -5.843 -5.661 3.022 1.00 0.00 C ATOM 148 CG PRO A 9 -6.928 -4.707 3.377 1.00 0.00 C ATOM 149 CD PRO A 9 -6.969 -3.700 2.261 1.00 0.00 C ATOM 0 HA PRO A 9 -4.003 -4.434 2.972 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.210 -6.454 2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.432 -6.142 3.909 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.884 -5.221 3.475 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.726 -4.223 4.333 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.681 -3.987 1.487 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.267 -2.715 2.619 1.00 0.00 H new ATOM 157 N ALA A 10 -4.625 -5.703 0.065 1.00 0.00 N ATOM 158 CA ALA A 10 -4.026 -6.464 -1.023 1.00 0.00 C ATOM 159 C ALA A 10 -2.783 -5.773 -1.588 1.00 0.00 C ATOM 160 O ALA A 10 -1.830 -6.441 -1.994 1.00 0.00 O ATOM 161 CB ALA A 10 -5.047 -6.694 -2.128 1.00 0.00 C ATOM 0 H ALA A 10 -5.506 -5.249 -0.175 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.711 -7.425 -0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.587 -7.264 -2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.896 -7.250 -1.729 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.390 -5.733 -2.512 1.00 0.00 H new ATOM 167 N CYS A 11 -2.785 -4.445 -1.599 1.00 0.00 N ATOM 168 CA CYS A 11 -1.656 -3.692 -2.138 1.00 0.00 C ATOM 169 C CYS A 11 -0.692 -3.285 -1.027 1.00 0.00 C ATOM 170 O CYS A 11 0.525 -3.282 -1.221 1.00 0.00 O ATOM 171 CB CYS A 11 -2.146 -2.455 -2.902 1.00 0.00 C ATOM 172 SG CYS A 11 -0.977 -1.853 -4.170 1.00 0.00 S ATOM 0 H CYS A 11 -3.549 -3.870 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.121 -4.339 -2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.097 -2.690 -3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.338 -1.653 -2.189 1.00 0.00 H new ATOM 177 N ARG A 12 -1.239 -2.956 0.140 1.00 0.00 N ATOM 178 CA ARG A 12 -0.431 -2.553 1.289 1.00 0.00 C ATOM 179 C ARG A 12 0.509 -3.676 1.693 1.00 0.00 C ATOM 180 O ARG A 12 1.624 -3.438 2.138 1.00 0.00 O ATOM 181 CB ARG A 12 -1.334 -2.189 2.465 1.00 0.00 C ATOM 182 CG ARG A 12 -0.588 -1.608 3.656 1.00 0.00 C ATOM 183 CD ARG A 12 -1.542 -1.186 4.763 1.00 0.00 C ATOM 184 NE ARG A 12 -2.345 -2.307 5.263 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.675 -2.277 5.387 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.361 -1.201 5.011 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.318 -3.331 5.881 1.00 0.00 N ATOM 0 H ARG A 12 -2.244 -2.961 0.316 1.00 0.00 H new ATOM 0 HA ARG A 12 0.159 -1.681 1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.080 -1.469 2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.874 -3.080 2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.114 -2.347 4.042 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.001 -0.748 3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.972 -0.755 5.586 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.205 -0.405 4.390 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.858 -3.162 5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.872 -0.393 4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.376 -1.184 5.108 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.796 -4.160 6.164 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.333 -3.310 5.977 1.00 0.00 H new ATOM 201 N ARG A 13 0.033 -4.899 1.527 1.00 0.00 N ATOM 202 CA ARG A 13 0.807 -6.093 1.850 1.00 0.00 C ATOM 203 C ARG A 13 2.121 -6.127 1.068 1.00 0.00 C ATOM 204 O ARG A 13 3.149 -6.572 1.578 1.00 0.00 O ATOM 205 CB ARG A 13 -0.027 -7.335 1.533 1.00 0.00 C ATOM 206 CG ARG A 13 0.718 -8.651 1.692 1.00 0.00 C ATOM 207 CD ARG A 13 -0.105 -9.811 1.155 1.00 0.00 C ATOM 208 NE ARG A 13 -0.644 -9.524 -0.177 1.00 0.00 N ATOM 209 CZ ARG A 13 -1.790 -10.024 -0.645 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.515 -10.855 0.101 1.00 0.00 N ATOM 211 NH2 ARG A 13 -2.214 -9.684 -1.859 1.00 0.00 N ATOM 0 H ARG A 13 -0.900 -5.095 1.165 1.00 0.00 H new ATOM 0 HA ARG A 13 1.052 -6.075 2.912 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.901 -7.346 2.184 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.393 -7.260 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.670 -8.600 1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.946 -8.819 2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.514 -10.707 1.111 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.925 -10.023 1.841 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.110 -8.903 -0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.196 -11.112 1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.390 -11.234 -0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.664 -9.043 -2.430 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.089 -10.065 -2.219 1.00 0.00 H new ATOM 225 N ASN A 14 2.077 -5.639 -0.161 1.00 0.00 N ATOM 226 CA ASN A 14 3.254 -5.613 -1.021 1.00 0.00 C ATOM 227 C ASN A 14 4.035 -4.313 -0.830 1.00 0.00 C ATOM 228 O ASN A 14 5.246 -4.261 -1.035 1.00 0.00 O ATOM 229 CB ASN A 14 2.831 -5.780 -2.489 1.00 0.00 C ATOM 230 CG ASN A 14 3.889 -5.322 -3.481 1.00 0.00 C ATOM 231 OD1 ASN A 14 3.875 -4.178 -3.937 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.809 -6.212 -3.825 1.00 0.00 N ATOM 0 H ASN A 14 1.235 -5.253 -0.589 1.00 0.00 H new ATOM 0 HA ASN A 14 3.908 -6.441 -0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.600 -6.829 -2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.914 -5.216 -2.661 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.540 -5.959 -4.490 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.786 -7.150 -3.425 1.00 0.00 H new ATOM 239 N HIS A 15 3.342 -3.270 -0.401 1.00 0.00 N ATOM 240 CA HIS A 15 3.972 -1.972 -0.200 1.00 0.00 C ATOM 241 C HIS A 15 4.099 -1.649 1.283 1.00 0.00 C ATOM 242 O HIS A 15 3.950 -0.499 1.690 1.00 0.00 O ATOM 243 CB HIS A 15 3.179 -0.871 -0.913 1.00 0.00 C ATOM 244 CG HIS A 15 3.155 -1.015 -2.404 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.195 -0.621 -3.219 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.209 -1.522 -3.228 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.888 -0.880 -4.477 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.688 -1.428 -4.511 1.00 0.00 N ATOM 0 H HIS A 15 2.345 -3.295 -0.185 1.00 0.00 H new ATOM 0 HA HIS A 15 4.973 -2.017 -0.628 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.155 -0.874 -0.540 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.609 0.098 -0.657 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.066 -0.196 -2.900 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.253 -1.926 -2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.514 -0.677 -5.334 1.00 0.00 H new ATOM 257 N LYS A 16 4.396 -2.670 2.079 1.00 0.00 N ATOM 258 CA LYS A 16 4.542 -2.509 3.525 1.00 0.00 C ATOM 259 C LYS A 16 5.739 -1.631 3.870 1.00 0.00 C ATOM 260 O LYS A 16 5.806 -1.056 4.952 1.00 0.00 O ATOM 261 CB LYS A 16 4.705 -3.872 4.199 1.00 0.00 C ATOM 262 CG LYS A 16 3.394 -4.603 4.441 1.00 0.00 C ATOM 263 CD LYS A 16 3.628 -5.993 5.014 1.00 0.00 C ATOM 264 CE LYS A 16 4.352 -5.935 6.350 1.00 0.00 C ATOM 265 NZ LYS A 16 4.715 -7.291 6.843 1.00 0.00 N ATOM 0 H LYS A 16 4.541 -3.624 1.747 1.00 0.00 H new ATOM 0 HA LYS A 16 3.638 -2.024 3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.349 -4.497 3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.215 -3.736 5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.775 -4.025 5.127 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.842 -4.683 3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.672 -6.501 5.140 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.212 -6.584 4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.254 -5.332 6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.718 -5.439 7.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.207 -7.208 7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.852 -7.859 6.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.340 -7.755 6.154 1.00 0.00 H new ATOM 279 N LYS A 17 6.685 -1.542 2.948 1.00 0.00 N ATOM 280 CA LYS A 17 7.881 -0.740 3.159 1.00 0.00 C ATOM 281 C LYS A 17 7.591 0.730 2.931 1.00 0.00 C ATOM 282 O LYS A 17 8.167 1.599 3.579 1.00 0.00 O ATOM 283 CB LYS A 17 8.989 -1.191 2.214 1.00 0.00 C ATOM 284 CG LYS A 17 10.386 -0.951 2.762 1.00 0.00 C ATOM 285 CD LYS A 17 11.458 -1.373 1.769 1.00 0.00 C ATOM 286 CE LYS A 17 12.828 -0.852 2.175 1.00 0.00 C ATOM 287 NZ LYS A 17 13.219 -1.308 3.540 1.00 0.00 N ATOM 0 H LYS A 17 6.648 -2.016 2.045 1.00 0.00 H new ATOM 0 HA LYS A 17 8.204 -0.879 4.191 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.867 -2.254 2.004 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.884 -0.665 1.265 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.507 0.106 3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.513 -1.505 3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.486 -2.461 1.702 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.204 -0.999 0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.572 -1.189 1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.825 0.238 2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.214 -1.061 3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.616 -0.842 4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.101 -2.339 3.609 1.00 0.00 H new ATOM 301 N PHE A 18 6.711 0.989 1.988 1.00 0.00 N ATOM 302 CA PHE A 18 6.334 2.352 1.653 1.00 0.00 C ATOM 303 C PHE A 18 5.285 2.871 2.624 1.00 0.00 C ATOM 304 O PHE A 18 5.383 3.990 3.123 1.00 0.00 O ATOM 305 CB PHE A 18 5.802 2.420 0.221 1.00 0.00 C ATOM 306 CG PHE A 18 6.796 1.980 -0.815 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.771 2.850 -1.273 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.755 0.693 -1.330 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.687 2.448 -2.225 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.668 0.285 -2.283 1.00 0.00 C ATOM 311 CZ PHE A 18 8.636 1.163 -2.732 1.00 0.00 C ATOM 0 H PHE A 18 6.240 0.273 1.436 1.00 0.00 H new ATOM 0 HA PHE A 18 7.221 2.981 1.730 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.911 1.797 0.144 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.495 3.443 0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.816 3.855 -0.881 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.001 0.002 -0.982 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.442 3.137 -2.573 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.625 -0.720 -2.677 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.351 0.846 -3.477 1.00 0.00 H new ATOM 321 N CYS A 19 4.285 2.049 2.897 1.00 0.00 N ATOM 322 CA CYS A 19 3.214 2.435 3.804 1.00 0.00 C ATOM 323 C CYS A 19 3.533 1.999 5.230 1.00 0.00 C ATOM 324 O CYS A 19 2.807 1.202 5.826 1.00 0.00 O ATOM 325 CB CYS A 19 1.877 1.845 3.345 1.00 0.00 C ATOM 326 SG CYS A 19 1.629 1.881 1.539 1.00 0.00 S ATOM 0 H CYS A 19 4.192 1.112 2.505 1.00 0.00 H new ATOM 0 HA CYS A 19 3.130 3.522 3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.810 0.813 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.066 2.394 3.823 1.00 0.00 H new