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=-0.00506 K(o=-1.1,f=-2.3) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -1.09 K(o=-1.1,f=0.26) USER MOD Single : A 2 ASN : amide:sc= -1.97! C(o=-2!,f=-6!) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= 2.4 (180deg=1.37) USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= -0.0301 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 1.051 5.347 -5.146 1.00 0.00 N ATOM 24 CA ASN A 2 -0.380 5.237 -4.901 1.00 0.00 C ATOM 25 C ASN A 2 -0.640 4.987 -3.421 1.00 0.00 C ATOM 26 O ASN A 2 -0.616 3.845 -2.961 1.00 0.00 O ATOM 27 CB ASN A 2 -0.986 4.107 -5.741 1.00 0.00 C ATOM 28 CG ASN A 2 -2.482 3.964 -5.527 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.169 4.926 -5.191 1.00 0.00 O ATOM 30 ND2 ASN A 2 -2.994 2.757 -5.715 1.00 0.00 N ATOM 0 HA ASN A 2 -0.853 6.175 -5.191 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.789 4.297 -6.796 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.494 3.167 -5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.993 2.600 -5.581 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.389 1.984 -5.994 1.00 0.00 H new ATOM 37 N TRP A 3 -0.890 6.065 -2.686 1.00 0.00 N ATOM 38 CA TRP A 3 -1.147 5.985 -1.249 1.00 0.00 C ATOM 39 C TRP A 3 -2.381 5.138 -0.952 1.00 0.00 C ATOM 40 O TRP A 3 -2.516 4.572 0.134 1.00 0.00 O ATOM 41 CB TRP A 3 -1.314 7.391 -0.658 1.00 0.00 C ATOM 42 CG TRP A 3 -2.371 8.214 -1.338 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.226 8.958 -2.475 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.730 8.387 -0.918 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.412 9.572 -2.791 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.350 9.240 -1.851 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.484 7.900 0.154 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.686 9.616 -1.743 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.810 8.275 0.260 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.399 9.124 -0.684 1.00 0.00 C ATOM 0 H TRP A 3 -0.921 7.012 -3.063 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.288 5.503 -0.782 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.560 7.303 0.400 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.361 7.917 -0.721 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.311 9.049 -3.042 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.569 10.178 -3.596 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.038 7.243 0.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.143 10.272 -2.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.402 7.907 1.085 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.438 9.397 -0.574 1.00 0.00 H new ATOM 61 N ARG A 4 -3.265 5.031 -1.936 1.00 0.00 N ATOM 62 CA ARG A 4 -4.484 4.251 -1.785 1.00 0.00 C ATOM 63 C ARG A 4 -4.173 2.790 -1.542 1.00 0.00 C ATOM 64 O ARG A 4 -4.975 2.062 -0.960 1.00 0.00 O ATOM 65 CB ARG A 4 -5.376 4.393 -3.014 1.00 0.00 C ATOM 66 CG ARG A 4 -6.385 5.526 -2.918 1.00 0.00 C ATOM 67 CD ARG A 4 -7.428 5.256 -1.842 1.00 0.00 C ATOM 68 NE ARG A 4 -8.115 3.977 -2.046 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.017 3.470 -1.201 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.359 4.140 -0.107 1.00 0.00 N ATOM 71 NH2 ARG A 4 -9.580 2.293 -1.457 1.00 0.00 N ATOM 0 H ARG A 4 -3.159 5.476 -2.848 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.015 4.641 -0.917 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.747 4.553 -3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.911 3.456 -3.172 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.866 6.459 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.879 5.657 -3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.947 5.256 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.160 6.063 -1.837 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.890 3.441 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.933 5.045 0.091 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.048 3.749 0.536 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.323 1.777 -2.299 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.269 1.906 -0.812 1.00 0.00 H new ATOM 85 N CYS A 5 -3.008 2.379 -1.986 1.00 0.00 N ATOM 86 CA CYS A 5 -2.558 1.010 -1.805 1.00 0.00 C ATOM 87 C CYS A 5 -2.464 0.681 -0.326 1.00 0.00 C ATOM 88 O CYS A 5 -2.748 -0.437 0.091 1.00 0.00 O ATOM 89 CB CYS A 5 -1.194 0.802 -2.452 1.00 0.00 C ATOM 90 SG CYS A 5 -1.267 0.333 -4.209 1.00 0.00 S ATOM 0 H CYS A 5 -2.346 2.977 -2.481 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.283 0.350 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.615 1.720 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.658 0.028 -1.903 1.00 0.00 H new ATOM 95 N CYS A 6 -2.117 1.679 0.469 1.00 0.00 N ATOM 96 CA CYS A 6 -1.968 1.485 1.905 1.00 0.00 C ATOM 97 C CYS A 6 -3.330 1.338 2.569 1.00 0.00 C ATOM 98 O CYS A 6 -3.433 0.929 3.726 1.00 0.00 O ATOM 99 CB CYS A 6 -1.189 2.647 2.517 1.00 0.00 C ATOM 100 SG CYS A 6 0.177 3.243 1.468 1.00 0.00 S ATOM 0 H CYS A 6 -1.933 2.630 0.148 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.407 0.566 2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.875 3.472 2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.787 2.336 3.481 1.00 0.00 H new ATOM 105 N LEU A 7 -4.373 1.662 1.825 1.00 0.00 N ATOM 106 CA LEU A 7 -5.734 1.543 2.320 1.00 0.00 C ATOM 107 C LEU A 7 -6.363 0.267 1.777 1.00 0.00 C ATOM 108 O LEU A 7 -7.511 -0.056 2.073 1.00 0.00 O ATOM 109 CB LEU A 7 -6.563 2.768 1.921 1.00 0.00 C ATOM 110 CG LEU A 7 -6.061 4.100 2.486 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.926 5.249 1.993 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.043 4.063 4.007 1.00 0.00 C ATOM 0 H LEU A 7 -4.303 2.012 0.869 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.714 1.494 3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.583 2.836 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.591 2.615 2.250 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.042 4.259 2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.554 6.187 2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.890 5.291 0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.955 5.094 2.316 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.683 5.018 4.390 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.051 3.879 4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.381 3.265 4.344 1.00 0.00 H new ATOM 124 N ILE A 8 -5.583 -0.454 0.982 1.00 0.00 N ATOM 125 CA ILE A 8 -6.022 -1.706 0.387 1.00 0.00 C ATOM 126 C ILE A 8 -5.078 -2.823 0.818 1.00 0.00 C ATOM 127 O ILE A 8 -3.946 -2.894 0.346 1.00 0.00 O ATOM 128 CB ILE A 8 -6.050 -1.627 -1.157 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.936 -0.465 -1.619 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.545 -2.942 -1.750 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.806 -0.149 -3.093 1.00 0.00 C ATOM 0 H ILE A 8 -4.631 -0.187 0.733 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.036 -1.908 0.731 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.035 -1.449 -1.511 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.976 -0.703 -1.398 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.683 0.425 -1.042 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.558 -2.869 -2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.879 -3.750 -1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.552 -3.148 -1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.462 0.684 -3.346 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.774 0.121 -3.318 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.088 -1.024 -3.679 1.00 0.00 H new ATOM 143 N PRO A 9 -5.543 -3.708 1.716 1.00 0.00 N ATOM 144 CA PRO A 9 -4.747 -4.824 2.255 1.00 0.00 C ATOM 145 C PRO A 9 -3.941 -5.590 1.203 1.00 0.00 C ATOM 146 O PRO A 9 -2.838 -6.057 1.482 1.00 0.00 O ATOM 147 CB PRO A 9 -5.808 -5.732 2.872 1.00 0.00 C ATOM 148 CG PRO A 9 -6.889 -4.801 3.299 1.00 0.00 C ATOM 149 CD PRO A 9 -6.907 -3.689 2.283 1.00 0.00 C ATOM 0 HA PRO A 9 -3.989 -4.463 2.950 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.174 -6.462 2.150 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.409 -6.292 3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.851 -5.312 3.335 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.696 -4.412 4.299 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.662 -3.861 1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.135 -2.728 2.745 1.00 0.00 H new ATOM 157 N ALA A 10 -4.489 -5.702 -0.001 1.00 0.00 N ATOM 158 CA ALA A 10 -3.822 -6.417 -1.082 1.00 0.00 C ATOM 159 C ALA A 10 -2.587 -5.667 -1.586 1.00 0.00 C ATOM 160 O ALA A 10 -1.556 -6.274 -1.865 1.00 0.00 O ATOM 161 CB ALA A 10 -4.794 -6.661 -2.227 1.00 0.00 C ATOM 0 H ALA A 10 -5.395 -5.306 -0.253 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.484 -7.374 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.285 -7.196 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.634 -7.256 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.160 -5.706 -2.603 1.00 0.00 H new ATOM 167 N CYS A 11 -2.683 -4.346 -1.676 1.00 0.00 N ATOM 168 CA CYS A 11 -1.570 -3.542 -2.168 1.00 0.00 C ATOM 169 C CYS A 11 -0.662 -3.114 -1.018 1.00 0.00 C ATOM 170 O CYS A 11 0.547 -2.949 -1.194 1.00 0.00 O ATOM 171 CB CYS A 11 -2.089 -2.315 -2.928 1.00 0.00 C ATOM 172 SG CYS A 11 -0.933 -1.672 -4.187 1.00 0.00 S ATOM 0 H CYS A 11 -3.513 -3.812 -1.417 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.985 -4.153 -2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.030 -2.573 -3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.306 -1.523 -2.212 1.00 0.00 H new ATOM 177 N ARG A 12 -1.251 -2.950 0.161 1.00 0.00 N ATOM 178 CA ARG A 12 -0.509 -2.551 1.352 1.00 0.00 C ATOM 179 C ARG A 12 0.488 -3.630 1.742 1.00 0.00 C ATOM 180 O ARG A 12 1.568 -3.341 2.246 1.00 0.00 O ATOM 181 CB ARG A 12 -1.471 -2.304 2.512 1.00 0.00 C ATOM 182 CG ARG A 12 -0.795 -1.816 3.784 1.00 0.00 C ATOM 183 CD ARG A 12 -1.639 -2.118 5.014 1.00 0.00 C ATOM 184 NE ARG A 12 -2.878 -1.342 5.030 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.979 -1.693 5.692 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.008 -2.817 6.402 1.00 0.00 N ATOM 187 NH2 ARG A 12 -5.052 -0.910 5.643 1.00 0.00 N ATOM 0 H ARG A 12 -2.249 -3.089 0.318 1.00 0.00 H new ATOM 0 HA ARG A 12 0.031 -1.631 1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.215 -1.569 2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.007 -3.228 2.729 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.180 -2.292 3.885 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.620 -0.742 3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.877 -3.182 5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.062 -1.899 5.913 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.901 -0.472 4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.184 -3.416 6.442 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.855 -3.080 6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.029 -0.046 5.101 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.899 -1.173 6.148 1.00 0.00 H new ATOM 201 N ARG A 13 0.102 -4.873 1.510 1.00 0.00 N ATOM 202 CA ARG A 13 0.955 -6.016 1.821 1.00 0.00 C ATOM 203 C ARG A 13 2.201 -6.021 0.937 1.00 0.00 C ATOM 204 O ARG A 13 3.265 -6.478 1.348 1.00 0.00 O ATOM 205 CB ARG A 13 0.177 -7.320 1.639 1.00 0.00 C ATOM 206 CG ARG A 13 0.952 -8.561 2.053 1.00 0.00 C ATOM 207 CD ARG A 13 0.098 -9.815 1.945 1.00 0.00 C ATOM 208 NE ARG A 13 -0.932 -9.872 2.984 1.00 0.00 N ATOM 209 CZ ARG A 13 -1.997 -10.675 2.937 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.182 -11.478 1.893 1.00 0.00 N ATOM 211 NH2 ARG A 13 -2.877 -10.674 3.934 1.00 0.00 N ATOM 0 H ARG A 13 -0.801 -5.121 1.105 1.00 0.00 H new ATOM 0 HA ARG A 13 1.272 -5.933 2.861 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.743 -7.267 2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.112 -7.416 0.593 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.835 -8.666 1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.303 -8.446 3.078 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.376 -9.847 0.964 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.736 -10.695 2.020 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.829 -9.260 3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.509 -11.481 1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.997 -12.091 1.859 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.738 -10.059 4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.691 -11.288 3.897 1.00 0.00 H new ATOM 225 N ASN A 14 2.062 -5.490 -0.267 1.00 0.00 N ATOM 226 CA ASN A 14 3.173 -5.437 -1.214 1.00 0.00 C ATOM 227 C ASN A 14 3.982 -4.159 -1.019 1.00 0.00 C ATOM 228 O ASN A 14 5.182 -4.117 -1.284 1.00 0.00 O ATOM 229 CB ASN A 14 2.639 -5.519 -2.651 1.00 0.00 C ATOM 230 CG ASN A 14 3.695 -5.197 -3.698 1.00 0.00 C ATOM 231 OD1 ASN A 14 3.815 -4.055 -4.145 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.460 -6.200 -4.099 1.00 0.00 N ATOM 0 H ASN A 14 1.192 -5.088 -0.615 1.00 0.00 H new ATOM 0 HA ASN A 14 3.830 -6.288 -1.032 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.250 -6.521 -2.831 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.803 -4.828 -2.762 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.181 -6.042 -4.803 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.329 -7.131 -3.704 1.00 0.00 H new ATOM 239 N HIS A 15 3.325 -3.120 -0.533 1.00 0.00 N ATOM 240 CA HIS A 15 3.986 -1.843 -0.308 1.00 0.00 C ATOM 241 C HIS A 15 4.075 -1.545 1.181 1.00 0.00 C ATOM 242 O HIS A 15 3.991 -0.393 1.604 1.00 0.00 O ATOM 243 CB HIS A 15 3.244 -0.716 -1.033 1.00 0.00 C ATOM 244 CG HIS A 15 3.258 -0.853 -2.525 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.364 -0.574 -3.299 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.294 -1.254 -3.384 1.00 0.00 C ATOM 247 CE1 HIS A 15 4.077 -0.798 -4.568 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.826 -1.212 -4.649 1.00 0.00 N ATOM 0 H HIS A 15 2.335 -3.134 -0.286 1.00 0.00 H new ATOM 0 HA HIS A 15 4.997 -1.905 -0.711 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.210 -0.692 -0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.694 0.239 -0.760 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.289 -1.553 -3.123 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.752 -0.665 -5.400 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.336 -1.460 -5.509 1.00 0.00 H new ATOM 257 N LYS A 16 4.268 -2.595 1.970 1.00 0.00 N ATOM 258 CA LYS A 16 4.364 -2.463 3.419 1.00 0.00 C ATOM 259 C LYS A 16 5.606 -1.670 3.815 1.00 0.00 C ATOM 260 O LYS A 16 5.678 -1.113 4.913 1.00 0.00 O ATOM 261 CB LYS A 16 4.384 -3.847 4.079 1.00 0.00 C ATOM 262 CG LYS A 16 4.357 -3.802 5.601 1.00 0.00 C ATOM 263 CD LYS A 16 3.125 -3.074 6.122 1.00 0.00 C ATOM 264 CE LYS A 16 3.419 -2.346 7.424 1.00 0.00 C ATOM 265 NZ LYS A 16 4.248 -1.128 7.207 1.00 0.00 N ATOM 0 H LYS A 16 4.362 -3.552 1.629 1.00 0.00 H new ATOM 0 HA LYS A 16 3.487 -1.918 3.769 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.526 -4.420 3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.278 -4.380 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.373 -4.818 5.995 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.255 -3.304 5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.779 -2.360 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.317 -3.789 6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.481 -2.065 7.902 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.936 -3.020 8.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.797 -0.924 8.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.898 -1.288 6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.629 -0.321 6.992 1.00 0.00 H new ATOM 279 N LYS A 17 6.577 -1.618 2.917 1.00 0.00 N ATOM 280 CA LYS A 17 7.807 -0.887 3.171 1.00 0.00 C ATOM 281 C LYS A 17 7.604 0.606 2.972 1.00 0.00 C ATOM 282 O LYS A 17 8.289 1.419 3.584 1.00 0.00 O ATOM 283 CB LYS A 17 8.924 -1.388 2.257 1.00 0.00 C ATOM 284 CG LYS A 17 9.825 -2.424 2.909 1.00 0.00 C ATOM 285 CD LYS A 17 10.969 -2.823 1.992 1.00 0.00 C ATOM 286 CE LYS A 17 11.965 -3.728 2.703 1.00 0.00 C ATOM 287 NZ LYS A 17 12.673 -3.018 3.805 1.00 0.00 N ATOM 0 H LYS A 17 6.537 -2.074 2.005 1.00 0.00 H new ATOM 0 HA LYS A 17 8.093 -1.061 4.208 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.481 -1.818 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.530 -0.540 1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.226 -2.024 3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.239 -3.306 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.572 -3.335 1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.479 -1.928 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.443 -4.596 3.107 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.694 -4.101 1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.506 -3.569 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.976 -2.080 3.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.031 -2.909 4.616 1.00 0.00 H new ATOM 301 N PHE A 18 6.659 0.955 2.114 1.00 0.00 N ATOM 302 CA PHE A 18 6.368 2.352 1.834 1.00 0.00 C ATOM 303 C PHE A 18 5.320 2.882 2.806 1.00 0.00 C ATOM 304 O PHE A 18 5.432 3.996 3.314 1.00 0.00 O ATOM 305 CB PHE A 18 5.878 2.514 0.393 1.00 0.00 C ATOM 306 CG PHE A 18 6.343 3.784 -0.264 1.00 0.00 C ATOM 307 CD1 PHE A 18 5.824 5.011 0.117 1.00 0.00 C ATOM 308 CD2 PHE A 18 7.302 3.748 -1.263 1.00 0.00 C ATOM 309 CE1 PHE A 18 6.253 6.179 -0.486 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.735 4.912 -1.870 1.00 0.00 C ATOM 311 CZ PHE A 18 7.209 6.129 -1.481 1.00 0.00 C ATOM 0 H PHE A 18 6.081 0.291 1.600 1.00 0.00 H new ATOM 0 HA PHE A 18 7.285 2.928 1.960 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.222 1.664 -0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.788 2.489 0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.075 5.056 0.894 1.00 0.00 H new ATOM 0 HD2 PHE A 18 7.716 2.799 -1.571 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.841 7.129 -0.179 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.484 4.870 -2.647 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.545 7.040 -1.954 1.00 0.00 H new ATOM 321 N CYS A 19 4.305 2.072 3.074 1.00 0.00 N ATOM 322 CA CYS A 19 3.243 2.475 3.983 1.00 0.00 C ATOM 323 C CYS A 19 3.580 2.064 5.412 1.00 0.00 C ATOM 324 O CYS A 19 3.148 1.011 5.894 1.00 0.00 O ATOM 325 CB CYS A 19 1.902 1.875 3.551 1.00 0.00 C ATOM 326 SG CYS A 19 1.636 1.860 1.747 1.00 0.00 S ATOM 0 H CYS A 19 4.195 1.139 2.678 1.00 0.00 H new ATOM 0 HA CYS A 19 3.156 3.561 3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.837 0.853 3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.096 2.439 4.021 1.00 0.00 H new