USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 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=-1.2,f=-2.6) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -1.21 K(o=-1.2,f=0.01) USER MOD Single : A 2 ASN : amide:sc= -1.23! C(o=-1.2!,f=-6.2!) USER MOD Single : A 16 LYS NZ :NH3+ -148:sc= 2.42 (180deg=1.36) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.021 (180deg=-0.275) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 1.311 5.144 -5.020 1.00 0.00 N ATOM 24 CA ASN A 2 -0.125 5.090 -4.776 1.00 0.00 C ATOM 25 C ASN A 2 -0.402 4.810 -3.306 1.00 0.00 C ATOM 26 O ASN A 2 -0.460 3.654 -2.884 1.00 0.00 O ATOM 27 CB ASN A 2 -0.777 4.008 -5.644 1.00 0.00 C ATOM 28 CG ASN A 2 -2.285 3.949 -5.472 1.00 0.00 C ATOM 29 OD1 ASN A 2 -2.952 4.975 -5.337 1.00 0.00 O ATOM 30 ND2 ASN A 2 -2.834 2.743 -5.460 1.00 0.00 N ATOM 0 HA ASN A 2 -0.553 6.057 -5.039 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.542 4.198 -6.691 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.348 3.038 -5.392 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.841 2.642 -5.336 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.249 1.915 -5.575 1.00 0.00 H new ATOM 37 N TRP A 3 -0.577 5.877 -2.535 1.00 0.00 N ATOM 38 CA TRP A 3 -0.849 5.767 -1.102 1.00 0.00 C ATOM 39 C TRP A 3 -2.158 5.026 -0.850 1.00 0.00 C ATOM 40 O TRP A 3 -2.384 4.481 0.229 1.00 0.00 O ATOM 41 CB TRP A 3 -0.892 7.159 -0.458 1.00 0.00 C ATOM 42 CG TRP A 3 -1.798 8.126 -1.165 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.464 8.955 -2.198 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.183 8.370 -0.887 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.557 9.691 -2.585 1.00 0.00 N ATOM 46 CE2 TRP A 3 -3.623 9.352 -1.794 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.095 7.852 0.039 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -4.934 9.826 -1.802 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.394 8.323 0.030 1.00 0.00 C ATOM 50 CH2 TRP A 3 -5.803 9.300 -0.885 1.00 0.00 C ATOM 0 H TRP A 3 -0.535 6.836 -2.879 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.041 5.194 -0.647 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.218 7.060 0.577 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.117 7.570 -0.436 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.483 9.022 -2.645 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.573 10.378 -3.339 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.789 7.097 0.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.252 10.581 -2.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.106 7.931 0.741 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.826 9.646 -0.867 1.00 0.00 H new ATOM 61 N ARG A 4 -3.008 4.992 -1.866 1.00 0.00 N ATOM 62 CA ARG A 4 -4.292 4.316 -1.769 1.00 0.00 C ATOM 63 C ARG A 4 -4.101 2.833 -1.530 1.00 0.00 C ATOM 64 O ARG A 4 -4.961 2.162 -0.968 1.00 0.00 O ATOM 65 CB ARG A 4 -5.101 4.532 -3.041 1.00 0.00 C ATOM 66 CG ARG A 4 -5.956 5.787 -3.021 1.00 0.00 C ATOM 67 CD ARG A 4 -6.273 6.265 -4.429 1.00 0.00 C ATOM 68 NE ARG A 4 -7.089 5.301 -5.174 1.00 0.00 N ATOM 69 CZ ARG A 4 -6.713 4.737 -6.325 1.00 0.00 C ATOM 70 NH1 ARG A 4 -5.509 4.990 -6.833 1.00 0.00 N ATOM 71 NH2 ARG A 4 -7.537 3.906 -6.958 1.00 0.00 N ATOM 0 H ARG A 4 -2.830 5.427 -2.771 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.835 4.739 -0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.419 4.583 -3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.745 3.668 -3.201 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.884 5.588 -2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.436 6.575 -2.476 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.798 7.219 -4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.342 6.443 -4.968 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.999 5.046 -4.790 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.870 5.616 -6.343 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.225 4.558 -7.712 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.455 3.700 -6.564 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.251 3.475 -7.837 1.00 0.00 H new ATOM 85 N CYS A 5 -2.962 2.341 -1.963 1.00 0.00 N ATOM 86 CA CYS A 5 -2.612 0.942 -1.790 1.00 0.00 C ATOM 87 C CYS A 5 -2.568 0.590 -0.312 1.00 0.00 C ATOM 88 O CYS A 5 -2.903 -0.520 0.083 1.00 0.00 O ATOM 89 CB CYS A 5 -1.250 0.656 -2.412 1.00 0.00 C ATOM 90 SG CYS A 5 -1.315 0.203 -4.175 1.00 0.00 S ATOM 0 H CYS A 5 -2.252 2.894 -2.444 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.371 0.336 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.619 1.537 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.773 -0.152 -1.858 1.00 0.00 H new ATOM 95 N CYS A 6 -2.194 1.563 0.502 1.00 0.00 N ATOM 96 CA CYS A 6 -2.087 1.356 1.941 1.00 0.00 C ATOM 97 C CYS A 6 -3.466 1.215 2.576 1.00 0.00 C ATOM 98 O CYS A 6 -3.593 0.777 3.720 1.00 0.00 O ATOM 99 CB CYS A 6 -1.316 2.511 2.577 1.00 0.00 C ATOM 100 SG CYS A 6 0.044 3.137 1.537 1.00 0.00 S ATOM 0 H CYS A 6 -1.959 2.506 0.193 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.542 0.429 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.007 3.327 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.910 2.183 3.534 1.00 0.00 H new ATOM 105 N LEU A 7 -4.493 1.582 1.831 1.00 0.00 N ATOM 106 CA LEU A 7 -5.862 1.470 2.310 1.00 0.00 C ATOM 107 C LEU A 7 -6.463 0.159 1.825 1.00 0.00 C ATOM 108 O LEU A 7 -7.552 -0.239 2.236 1.00 0.00 O ATOM 109 CB LEU A 7 -6.699 2.656 1.824 1.00 0.00 C ATOM 110 CG LEU A 7 -6.136 4.035 2.178 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.930 5.132 1.486 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.143 4.242 3.685 1.00 0.00 C ATOM 0 H LEU A 7 -4.406 1.962 0.888 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.861 1.481 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.801 2.589 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.701 2.571 2.245 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.105 4.085 1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.514 6.104 1.750 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.875 4.995 0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.971 5.084 1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.740 5.227 3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.165 4.171 4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.529 3.477 4.160 1.00 0.00 H new ATOM 124 N ILE A 8 -5.718 -0.517 0.964 1.00 0.00 N ATOM 125 CA ILE A 8 -6.141 -1.788 0.399 1.00 0.00 C ATOM 126 C ILE A 8 -5.202 -2.896 0.867 1.00 0.00 C ATOM 127 O ILE A 8 -4.049 -2.950 0.450 1.00 0.00 O ATOM 128 CB ILE A 8 -6.145 -1.744 -1.147 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.946 -0.538 -1.643 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.720 -3.034 -1.717 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.758 -0.249 -3.118 1.00 0.00 C ATOM 0 H ILE A 8 -4.805 -0.200 0.638 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.157 -1.986 0.741 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.116 -1.644 -1.492 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.004 -0.710 -1.447 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.655 0.342 -1.069 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.715 -2.985 -2.806 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.114 -3.879 -1.389 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.743 -3.163 -1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.356 0.618 -3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.706 -0.045 -3.318 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.077 -1.113 -3.702 1.00 0.00 H new ATOM 143 N PRO A 9 -5.693 -3.799 1.732 1.00 0.00 N ATOM 144 CA PRO A 9 -4.899 -4.910 2.283 1.00 0.00 C ATOM 145 C PRO A 9 -4.125 -5.695 1.222 1.00 0.00 C ATOM 146 O PRO A 9 -3.055 -6.238 1.494 1.00 0.00 O ATOM 147 CB PRO A 9 -5.956 -5.801 2.933 1.00 0.00 C ATOM 148 CG PRO A 9 -7.046 -4.863 3.317 1.00 0.00 C ATOM 149 CD PRO A 9 -7.076 -3.806 2.247 1.00 0.00 C ATOM 0 HA PRO A 9 -4.129 -4.547 2.964 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.313 -6.563 2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.556 -6.323 3.803 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.003 -5.381 3.381 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.856 -4.423 4.296 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.795 -4.048 1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.359 -2.834 2.651 1.00 0.00 H new ATOM 157 N ALA A 10 -4.664 -5.742 0.013 1.00 0.00 N ATOM 158 CA ALA A 10 -4.027 -6.463 -1.080 1.00 0.00 C ATOM 159 C ALA A 10 -2.782 -5.740 -1.591 1.00 0.00 C ATOM 160 O ALA A 10 -1.791 -6.376 -1.941 1.00 0.00 O ATOM 161 CB ALA A 10 -5.017 -6.673 -2.216 1.00 0.00 C ATOM 0 H ALA A 10 -5.543 -5.289 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.708 -7.431 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.530 -7.213 -3.028 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.868 -7.251 -1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.363 -5.706 -2.580 1.00 0.00 H new ATOM 167 N CYS A 11 -2.820 -4.413 -1.602 1.00 0.00 N ATOM 168 CA CYS A 11 -1.695 -3.628 -2.100 1.00 0.00 C ATOM 169 C CYS A 11 -0.778 -3.182 -0.962 1.00 0.00 C ATOM 170 O CYS A 11 0.426 -3.005 -1.156 1.00 0.00 O ATOM 171 CB CYS A 11 -2.203 -2.412 -2.882 1.00 0.00 C ATOM 172 SG CYS A 11 -1.052 -1.812 -4.167 1.00 0.00 S ATOM 0 H CYS A 11 -3.612 -3.860 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.113 -4.263 -2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.153 -2.668 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.402 -1.601 -2.181 1.00 0.00 H new ATOM 177 N ARG A 12 -1.353 -3.013 0.225 1.00 0.00 N ATOM 178 CA ARG A 12 -0.596 -2.587 1.401 1.00 0.00 C ATOM 179 C ARG A 12 0.487 -3.598 1.745 1.00 0.00 C ATOM 180 O ARG A 12 1.586 -3.234 2.149 1.00 0.00 O ATOM 181 CB ARG A 12 -1.528 -2.415 2.599 1.00 0.00 C ATOM 182 CG ARG A 12 -0.816 -1.961 3.867 1.00 0.00 C ATOM 183 CD ARG A 12 -1.653 -2.223 5.112 1.00 0.00 C ATOM 184 NE ARG A 12 -2.692 -1.210 5.303 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.300 -0.962 6.465 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.994 -1.667 7.550 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.219 -0.005 6.540 1.00 0.00 N ATOM 0 H ARG A 12 -2.346 -3.165 0.400 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.125 -1.632 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.300 -1.688 2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.032 -3.361 2.795 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.138 -2.482 3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.593 -0.896 3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.117 -3.207 5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.003 -2.244 5.987 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.970 -0.656 4.493 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.290 -2.403 7.498 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.463 -1.471 8.434 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.458 0.538 5.711 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.685 0.186 7.427 1.00 0.00 H new ATOM 201 N ARG A 13 0.155 -4.867 1.578 1.00 0.00 N ATOM 202 CA ARG A 13 1.089 -5.950 1.871 1.00 0.00 C ATOM 203 C ARG A 13 2.273 -5.942 0.906 1.00 0.00 C ATOM 204 O ARG A 13 3.359 -6.406 1.243 1.00 0.00 O ATOM 205 CB ARG A 13 0.378 -7.303 1.805 1.00 0.00 C ATOM 206 CG ARG A 13 -0.581 -7.545 2.961 1.00 0.00 C ATOM 207 CD ARG A 13 -1.208 -8.927 2.886 1.00 0.00 C ATOM 208 NE ARG A 13 -1.930 -9.136 1.629 1.00 0.00 N ATOM 209 CZ ARG A 13 -2.841 -10.090 1.437 1.00 0.00 C ATOM 210 NH1 ARG A 13 -3.171 -10.912 2.429 1.00 0.00 N ATOM 211 NH2 ARG A 13 -3.427 -10.219 0.250 1.00 0.00 N ATOM 0 H ARG A 13 -0.756 -5.177 1.240 1.00 0.00 H new ATOM 0 HA ARG A 13 1.469 -5.792 2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.173 -7.369 0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.125 -8.096 1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.048 -7.437 3.906 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.365 -6.788 2.949 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.430 -9.684 2.987 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.893 -9.060 3.724 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.722 -8.511 0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.726 -10.814 3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.869 -11.640 2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.179 -9.588 -0.512 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.124 -10.949 0.102 1.00 0.00 H new ATOM 225 N ASN A 14 2.061 -5.401 -0.287 1.00 0.00 N ATOM 226 CA ASN A 14 3.113 -5.343 -1.297 1.00 0.00 C ATOM 227 C ASN A 14 3.924 -4.058 -1.160 1.00 0.00 C ATOM 228 O ASN A 14 5.104 -4.009 -1.503 1.00 0.00 O ATOM 229 CB ASN A 14 2.499 -5.438 -2.703 1.00 0.00 C ATOM 230 CG ASN A 14 3.510 -5.207 -3.814 1.00 0.00 C ATOM 231 OD1 ASN A 14 3.671 -4.086 -4.301 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.191 -6.265 -4.228 1.00 0.00 N ATOM 0 H ASN A 14 1.172 -4.996 -0.580 1.00 0.00 H new ATOM 0 HA ASN A 14 3.785 -6.188 -1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.048 -6.422 -2.830 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.697 -4.706 -2.792 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.878 -6.169 -4.976 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.028 -7.176 -3.799 1.00 0.00 H new ATOM 239 N HIS A 15 3.291 -3.019 -0.642 1.00 0.00 N ATOM 240 CA HIS A 15 3.960 -1.739 -0.468 1.00 0.00 C ATOM 241 C HIS A 15 4.089 -1.407 1.009 1.00 0.00 C ATOM 242 O HIS A 15 3.998 -0.247 1.411 1.00 0.00 O ATOM 243 CB HIS A 15 3.206 -0.629 -1.207 1.00 0.00 C ATOM 244 CG HIS A 15 3.185 -0.813 -2.694 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.299 -0.654 -3.491 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.180 -1.166 -3.527 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.978 -0.903 -4.747 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.697 -1.218 -4.799 1.00 0.00 N ATOM 0 H HIS A 15 2.318 -3.035 -0.335 1.00 0.00 H new ATOM 0 HA HIS A 15 4.960 -1.812 -0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.181 -0.589 -0.839 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.667 0.331 -0.973 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.226 -0.386 -3.161 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.158 -1.370 -3.244 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.651 -0.857 -5.591 1.00 0.00 H new ATOM 257 N LYS A 16 4.323 -2.438 1.814 1.00 0.00 N ATOM 258 CA LYS A 16 4.466 -2.283 3.257 1.00 0.00 C ATOM 259 C LYS A 16 5.683 -1.424 3.597 1.00 0.00 C ATOM 260 O LYS A 16 5.776 -0.856 4.688 1.00 0.00 O ATOM 261 CB LYS A 16 4.579 -3.658 3.928 1.00 0.00 C ATOM 262 CG LYS A 16 4.650 -3.597 5.447 1.00 0.00 C ATOM 263 CD LYS A 16 3.420 -2.925 6.039 1.00 0.00 C ATOM 264 CE LYS A 16 3.750 -2.201 7.335 1.00 0.00 C ATOM 265 NZ LYS A 16 4.532 -0.957 7.096 1.00 0.00 N ATOM 0 H LYS A 16 4.418 -3.399 1.487 1.00 0.00 H new ATOM 0 HA LYS A 16 3.578 -1.777 3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.721 -4.265 3.638 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.469 -4.163 3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.742 -4.606 5.848 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.544 -3.051 5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.009 -2.216 5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.649 -3.673 6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.826 -1.953 7.857 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.317 -2.866 7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.174 -0.791 7.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.087 -1.058 6.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.882 -0.151 7.001 1.00 0.00 H new ATOM 279 N LYS A 17 6.610 -1.333 2.658 1.00 0.00 N ATOM 280 CA LYS A 17 7.813 -0.539 2.848 1.00 0.00 C ATOM 281 C LYS A 17 7.521 0.942 2.668 1.00 0.00 C ATOM 282 O LYS A 17 8.197 1.789 3.243 1.00 0.00 O ATOM 283 CB LYS A 17 8.899 -0.975 1.866 1.00 0.00 C ATOM 284 CG LYS A 17 9.903 -1.946 2.460 1.00 0.00 C ATOM 285 CD LYS A 17 11.024 -2.255 1.481 1.00 0.00 C ATOM 286 CE LYS A 17 12.129 -3.068 2.136 1.00 0.00 C ATOM 287 NZ LYS A 17 12.837 -2.293 3.193 1.00 0.00 N ATOM 0 H LYS A 17 6.552 -1.801 1.753 1.00 0.00 H new ATOM 0 HA LYS A 17 8.165 -0.702 3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.428 -1.438 0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.428 -0.092 1.508 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.322 -1.524 3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.396 -2.870 2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.623 -2.804 0.629 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.437 -1.324 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.705 -3.972 2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.845 -3.385 1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.744 -2.753 3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.012 -1.325 2.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.250 -2.259 4.051 1.00 0.00 H new ATOM 301 N PHE A 18 6.508 1.241 1.870 1.00 0.00 N ATOM 302 CA PHE A 18 6.123 2.620 1.612 1.00 0.00 C ATOM 303 C PHE A 18 5.133 3.097 2.664 1.00 0.00 C ATOM 304 O PHE A 18 5.228 4.216 3.165 1.00 0.00 O ATOM 305 CB PHE A 18 5.505 2.752 0.217 1.00 0.00 C ATOM 306 CG PHE A 18 6.471 2.478 -0.901 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.316 3.476 -1.360 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.531 1.228 -1.494 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.205 3.231 -2.389 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.418 0.976 -2.523 1.00 0.00 C ATOM 311 CZ PHE A 18 8.256 1.979 -2.972 1.00 0.00 C ATOM 0 H PHE A 18 5.937 0.546 1.389 1.00 0.00 H new ATOM 0 HA PHE A 18 7.018 3.241 1.660 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.664 2.063 0.135 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.105 3.759 0.101 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.279 4.456 -0.908 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.877 0.441 -1.148 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.859 4.017 -2.737 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.456 -0.004 -2.976 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.949 1.785 -3.777 1.00 0.00 H new ATOM 321 N CYS A 19 4.185 2.237 3.000 1.00 0.00 N ATOM 322 CA CYS A 19 3.176 2.574 3.989 1.00 0.00 C ATOM 323 C CYS A 19 3.631 2.155 5.382 1.00 0.00 C ATOM 324 O CYS A 19 3.253 1.092 5.885 1.00 0.00 O ATOM 325 CB CYS A 19 1.839 1.916 3.635 1.00 0.00 C ATOM 326 SG CYS A 19 1.529 1.793 1.844 1.00 0.00 S ATOM 0 H CYS A 19 4.094 1.302 2.603 1.00 0.00 H new ATOM 0 HA CYS A 19 3.037 3.655 3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.811 0.916 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.032 2.485 4.095 1.00 0.00 H new