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=-0.69,f=-2.2) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -0.69 X(o=-0.69,f=-0.43) USER MOD Single : A 2 ASN : amide:sc= -2.03! C(o=-2!,f=-5.5!) USER MOD Single : A 16 LYS NZ :NH3+ -154:sc= 2.26 (180deg=1.19) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 0.984 5.264 -5.223 1.00 0.00 N ATOM 24 CA ASN A 2 -0.434 5.264 -4.892 1.00 0.00 C ATOM 25 C ASN A 2 -0.626 5.011 -3.402 1.00 0.00 C ATOM 26 O ASN A 2 -0.611 3.864 -2.954 1.00 0.00 O ATOM 27 CB ASN A 2 -1.175 4.196 -5.703 1.00 0.00 C ATOM 28 CG ASN A 2 -2.668 4.188 -5.429 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.267 5.227 -5.144 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.278 3.015 -5.505 1.00 0.00 N ATOM 0 HA ASN A 2 -0.846 6.241 -5.143 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.005 4.369 -6.766 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.761 3.215 -5.469 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.280 2.948 -5.325 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.746 2.178 -5.744 1.00 0.00 H new ATOM 37 N TRP A 3 -0.803 6.086 -2.643 1.00 0.00 N ATOM 38 CA TRP A 3 -0.995 5.992 -1.196 1.00 0.00 C ATOM 39 C TRP A 3 -2.252 5.197 -0.860 1.00 0.00 C ATOM 40 O TRP A 3 -2.379 4.635 0.228 1.00 0.00 O ATOM 41 CB TRP A 3 -1.070 7.392 -0.572 1.00 0.00 C ATOM 42 CG TRP A 3 -2.001 8.327 -1.289 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.692 9.150 -2.334 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.391 8.544 -1.007 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.802 9.855 -2.726 1.00 0.00 N ATOM 46 CE2 TRP A 3 -3.857 9.504 -1.926 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.287 8.017 -0.071 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.177 9.946 -1.935 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.596 8.460 -0.081 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.031 9.415 -1.008 1.00 0.00 C ATOM 0 H TRP A 3 -0.818 7.039 -3.006 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.137 5.466 -0.777 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.391 7.300 0.466 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.071 7.828 -0.560 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.715 9.234 -2.787 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.836 10.531 -3.489 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.962 7.278 0.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.515 10.682 -2.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.296 8.063 0.639 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.061 9.739 -0.991 1.00 0.00 H new ATOM 61 N ARG A 4 -3.168 5.132 -1.816 1.00 0.00 N ATOM 62 CA ARG A 4 -4.417 4.405 -1.637 1.00 0.00 C ATOM 63 C ARG A 4 -4.159 2.928 -1.430 1.00 0.00 C ATOM 64 O ARG A 4 -4.981 2.214 -0.863 1.00 0.00 O ATOM 65 CB ARG A 4 -5.325 4.607 -2.842 1.00 0.00 C ATOM 66 CG ARG A 4 -6.255 5.801 -2.713 1.00 0.00 C ATOM 67 CD ARG A 4 -6.898 6.147 -4.044 1.00 0.00 C ATOM 68 NE ARG A 4 -7.650 7.401 -3.980 1.00 0.00 N ATOM 69 CZ ARG A 4 -7.503 8.403 -4.847 1.00 0.00 C ATOM 70 NH1 ARG A 4 -6.620 8.304 -5.837 1.00 0.00 N ATOM 71 NH2 ARG A 4 -8.234 9.507 -4.721 1.00 0.00 N ATOM 0 H ARG A 4 -3.069 5.577 -2.729 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.910 4.798 -0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.709 4.732 -3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.922 3.707 -2.991 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.030 5.583 -1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.697 6.661 -2.342 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.126 6.226 -4.810 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.565 5.339 -4.345 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.328 7.515 -3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.054 7.461 -5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.509 9.071 -6.500 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.908 9.588 -3.960 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.120 10.273 -5.385 1.00 0.00 H new ATOM 85 N CYS A 5 -3.013 2.488 -1.897 1.00 0.00 N ATOM 86 CA CYS A 5 -2.606 1.102 -1.750 1.00 0.00 C ATOM 87 C CYS A 5 -2.514 0.738 -0.281 1.00 0.00 C ATOM 88 O CYS A 5 -2.813 -0.386 0.110 1.00 0.00 O ATOM 89 CB CYS A 5 -1.252 0.869 -2.410 1.00 0.00 C ATOM 90 SG CYS A 5 -1.350 0.438 -4.176 1.00 0.00 S ATOM 0 H CYS A 5 -2.337 3.074 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.353 0.474 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.647 1.769 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.734 0.069 -1.880 1.00 0.00 H new ATOM 95 N CYS A 6 -2.144 1.712 0.536 1.00 0.00 N ATOM 96 CA CYS A 6 -2.000 1.488 1.969 1.00 0.00 C ATOM 97 C CYS A 6 -3.362 1.296 2.625 1.00 0.00 C ATOM 98 O CYS A 6 -3.458 0.848 3.767 1.00 0.00 O ATOM 99 CB CYS A 6 -1.246 2.651 2.608 1.00 0.00 C ATOM 100 SG CYS A 6 0.142 3.260 1.596 1.00 0.00 S ATOM 0 H CYS A 6 -1.938 2.664 0.234 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.424 0.576 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.942 3.471 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.866 2.337 3.580 1.00 0.00 H new ATOM 105 N LEU A 7 -4.412 1.630 1.894 1.00 0.00 N ATOM 106 CA LEU A 7 -5.770 1.467 2.389 1.00 0.00 C ATOM 107 C LEU A 7 -6.332 0.142 1.899 1.00 0.00 C ATOM 108 O LEU A 7 -7.348 -0.346 2.390 1.00 0.00 O ATOM 109 CB LEU A 7 -6.655 2.628 1.928 1.00 0.00 C ATOM 110 CG LEU A 7 -6.120 4.025 2.254 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.961 5.091 1.571 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.095 4.248 3.759 1.00 0.00 C ATOM 0 H LEU A 7 -4.350 2.017 0.952 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.754 1.468 3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.794 2.552 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.639 2.517 2.384 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.100 4.099 1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.566 6.077 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.929 4.943 0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.992 5.018 1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.712 5.246 3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.105 4.154 4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.450 3.504 4.226 1.00 0.00 H new ATOM 124 N ILE A 8 -5.628 -0.448 0.946 1.00 0.00 N ATOM 125 CA ILE A 8 -6.025 -1.718 0.358 1.00 0.00 C ATOM 126 C ILE A 8 -5.060 -2.813 0.797 1.00 0.00 C ATOM 127 O ILE A 8 -3.914 -2.849 0.356 1.00 0.00 O ATOM 128 CB ILE A 8 -6.044 -1.646 -1.188 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.938 -0.495 -1.667 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.512 -2.969 -1.781 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.389 -0.628 -1.248 1.00 0.00 C ATOM 0 H ILE A 8 -4.767 -0.061 0.559 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.033 -1.945 0.704 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.028 -1.455 -1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.543 0.444 -1.280 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.888 -0.438 -2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.519 -2.898 -2.869 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.835 -3.766 -1.473 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.518 -3.191 -1.426 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.956 0.223 -1.624 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.803 -1.549 -1.658 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.453 -0.654 -0.160 1.00 0.00 H new ATOM 143 N PRO A 9 -5.526 -3.727 1.665 1.00 0.00 N ATOM 144 CA PRO A 9 -4.711 -4.829 2.202 1.00 0.00 C ATOM 145 C PRO A 9 -3.888 -5.563 1.142 1.00 0.00 C ATOM 146 O PRO A 9 -2.757 -5.967 1.401 1.00 0.00 O ATOM 147 CB PRO A 9 -5.756 -5.765 2.807 1.00 0.00 C ATOM 148 CG PRO A 9 -6.872 -4.867 3.211 1.00 0.00 C ATOM 149 CD PRO A 9 -6.905 -3.761 2.191 1.00 0.00 C ATOM 0 HA PRO A 9 -3.965 -4.462 2.907 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.088 -6.510 2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.354 -6.308 3.662 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.819 -5.407 3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.710 -4.469 4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.629 -3.965 1.402 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.185 -2.809 2.642 1.00 0.00 H new ATOM 157 N ALA A 10 -4.452 -5.710 -0.050 1.00 0.00 N ATOM 158 CA ALA A 10 -3.775 -6.403 -1.143 1.00 0.00 C ATOM 159 C ALA A 10 -2.562 -5.624 -1.654 1.00 0.00 C ATOM 160 O ALA A 10 -1.536 -6.212 -1.986 1.00 0.00 O ATOM 161 CB ALA A 10 -4.752 -6.661 -2.280 1.00 0.00 C ATOM 0 H ALA A 10 -5.380 -5.358 -0.287 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.410 -7.354 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.239 -7.178 -3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.575 -7.278 -1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.144 -5.712 -2.646 1.00 0.00 H new ATOM 167 N CYS A 11 -2.669 -4.303 -1.693 1.00 0.00 N ATOM 168 CA CYS A 11 -1.573 -3.475 -2.185 1.00 0.00 C ATOM 169 C CYS A 11 -0.636 -3.094 -1.043 1.00 0.00 C ATOM 170 O CYS A 11 0.575 -2.970 -1.232 1.00 0.00 O ATOM 171 CB CYS A 11 -2.115 -2.222 -2.881 1.00 0.00 C ATOM 172 SG CYS A 11 -1.026 -1.569 -4.194 1.00 0.00 S ATOM 0 H CYS A 11 -3.494 -3.784 -1.393 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.006 -4.053 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.089 -2.452 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.273 -1.444 -2.134 1.00 0.00 H new ATOM 177 N ARG A 12 -1.204 -2.927 0.145 1.00 0.00 N ATOM 178 CA ARG A 12 -0.433 -2.574 1.333 1.00 0.00 C ATOM 179 C ARG A 12 0.510 -3.708 1.707 1.00 0.00 C ATOM 180 O ARG A 12 1.579 -3.485 2.266 1.00 0.00 O ATOM 181 CB ARG A 12 -1.377 -2.280 2.495 1.00 0.00 C ATOM 182 CG ARG A 12 -0.686 -1.718 3.727 1.00 0.00 C ATOM 183 CD ARG A 12 -1.688 -1.350 4.811 1.00 0.00 C ATOM 184 NE ARG A 12 -2.504 -2.492 5.230 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.838 -2.468 5.316 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.511 -1.374 4.971 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.497 -3.541 5.741 1.00 0.00 N ATOM 0 H ARG A 12 -2.205 -3.031 0.313 1.00 0.00 H new ATOM 0 HA ARG A 12 0.158 -1.684 1.116 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.136 -1.572 2.162 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.896 -3.199 2.769 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.019 -2.452 4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.108 -0.836 3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.155 -0.952 5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.340 -0.556 4.445 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.025 -3.359 5.471 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.009 -0.550 4.640 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.529 -1.359 5.038 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.985 -4.384 6.002 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.515 -3.522 5.806 1.00 0.00 H new ATOM 201 N ARG A 13 0.088 -4.922 1.400 1.00 0.00 N ATOM 202 CA ARG A 13 0.883 -6.111 1.680 1.00 0.00 C ATOM 203 C ARG A 13 2.182 -6.095 0.874 1.00 0.00 C ATOM 204 O ARG A 13 3.229 -6.534 1.351 1.00 0.00 O ATOM 205 CB ARG A 13 0.070 -7.372 1.359 1.00 0.00 C ATOM 206 CG ARG A 13 0.808 -8.684 1.596 1.00 0.00 C ATOM 207 CD ARG A 13 1.257 -8.835 3.043 1.00 0.00 C ATOM 208 NE ARG A 13 2.647 -8.416 3.226 1.00 0.00 N ATOM 209 CZ ARG A 13 3.437 -8.843 4.210 1.00 0.00 C ATOM 210 NH1 ARG A 13 2.973 -9.693 5.120 1.00 0.00 N ATOM 211 NH2 ARG A 13 4.694 -8.417 4.281 1.00 0.00 N ATOM 0 H ARG A 13 -0.808 -5.114 0.953 1.00 0.00 H new ATOM 0 HA ARG A 13 1.140 -6.116 2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.837 -7.367 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.243 -7.330 0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.159 -9.518 1.329 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.677 -8.734 0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.610 -8.241 3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.147 -9.875 3.351 1.00 0.00 H new ATOM 0 HE ARG A 13 3.037 -7.753 2.556 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.009 -10.021 5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.581 -10.017 5.872 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.052 -7.765 3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.301 -8.742 5.033 1.00 0.00 H new ATOM 225 N ASN A 14 2.106 -5.567 -0.337 1.00 0.00 N ATOM 226 CA ASN A 14 3.267 -5.494 -1.216 1.00 0.00 C ATOM 227 C ASN A 14 4.037 -4.196 -0.989 1.00 0.00 C ATOM 228 O ASN A 14 5.249 -4.132 -1.189 1.00 0.00 O ATOM 229 CB ASN A 14 2.818 -5.597 -2.680 1.00 0.00 C ATOM 230 CG ASN A 14 3.912 -5.229 -3.668 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.014 -4.079 -4.098 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.730 -6.201 -4.040 1.00 0.00 N ATOM 0 H ASN A 14 1.251 -5.181 -0.737 1.00 0.00 H new ATOM 0 HA ASN A 14 3.931 -6.327 -0.986 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.484 -6.615 -2.880 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.960 -4.943 -2.837 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.479 -6.011 -4.706 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.612 -7.140 -3.660 1.00 0.00 H new ATOM 239 N HIS A 15 3.337 -3.171 -0.533 1.00 0.00 N ATOM 240 CA HIS A 15 3.959 -1.875 -0.297 1.00 0.00 C ATOM 241 C HIS A 15 4.030 -1.569 1.192 1.00 0.00 C ATOM 242 O HIS A 15 3.887 -0.421 1.612 1.00 0.00 O ATOM 243 CB HIS A 15 3.193 -0.770 -1.030 1.00 0.00 C ATOM 244 CG HIS A 15 3.225 -0.908 -2.522 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.346 -0.651 -3.280 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.266 -1.292 -3.395 1.00 0.00 C ATOM 247 CE1 HIS A 15 4.073 -0.871 -4.554 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.817 -1.263 -4.653 1.00 0.00 N ATOM 0 H HIS A 15 2.340 -3.209 -0.319 1.00 0.00 H new ATOM 0 HA HIS A 15 4.976 -1.913 -0.687 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.156 -0.774 -0.695 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.613 0.197 -0.754 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.246 -0.340 -2.915 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.252 -1.571 -3.148 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.762 -0.750 -5.376 1.00 0.00 H new ATOM 257 N LYS A 16 4.276 -2.604 1.985 1.00 0.00 N ATOM 258 CA LYS A 16 4.364 -2.459 3.433 1.00 0.00 C ATOM 259 C LYS A 16 5.566 -1.605 3.827 1.00 0.00 C ATOM 260 O LYS A 16 5.596 -1.020 4.911 1.00 0.00 O ATOM 261 CB LYS A 16 4.448 -3.837 4.103 1.00 0.00 C ATOM 262 CG LYS A 16 4.464 -3.781 5.625 1.00 0.00 C ATOM 263 CD LYS A 16 3.214 -3.109 6.178 1.00 0.00 C ATOM 264 CE LYS A 16 3.500 -2.388 7.486 1.00 0.00 C ATOM 265 NZ LYS A 16 4.303 -1.150 7.279 1.00 0.00 N ATOM 0 H LYS A 16 4.419 -3.556 1.649 1.00 0.00 H new ATOM 0 HA LYS A 16 3.462 -1.954 3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.599 -4.440 3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.349 -4.344 3.758 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.541 -4.792 6.025 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.348 -3.237 5.960 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.828 -2.399 5.447 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.437 -3.857 6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.558 -2.132 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.034 -3.058 8.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.838 -0.935 8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.964 -1.293 6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.667 -0.357 7.059 1.00 0.00 H new ATOM 279 N LYS A 17 6.553 -1.538 2.946 1.00 0.00 N ATOM 280 CA LYS A 17 7.749 -0.750 3.203 1.00 0.00 C ATOM 281 C LYS A 17 7.462 0.736 3.036 1.00 0.00 C ATOM 282 O LYS A 17 8.005 1.566 3.758 1.00 0.00 O ATOM 283 CB LYS A 17 8.881 -1.173 2.267 1.00 0.00 C ATOM 284 CG LYS A 17 9.656 -2.386 2.754 1.00 0.00 C ATOM 285 CD LYS A 17 10.828 -2.702 1.839 1.00 0.00 C ATOM 286 CE LYS A 17 11.678 -3.837 2.390 1.00 0.00 C ATOM 287 NZ LYS A 17 12.828 -4.153 1.498 1.00 0.00 N ATOM 0 H LYS A 17 6.549 -2.020 2.047 1.00 0.00 H new ATOM 0 HA LYS A 17 8.058 -0.931 4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.465 -1.390 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.570 -0.338 2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.021 -2.204 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.991 -3.248 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.456 -2.972 0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.445 -1.812 1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.049 -3.566 3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.060 -4.726 2.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.382 -4.931 1.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.474 -4.436 0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.432 -3.312 1.399 1.00 0.00 H new ATOM 301 N PHE A 18 6.599 1.055 2.087 1.00 0.00 N ATOM 302 CA PHE A 18 6.235 2.439 1.819 1.00 0.00 C ATOM 303 C PHE A 18 5.226 2.932 2.847 1.00 0.00 C ATOM 304 O PHE A 18 5.350 4.033 3.379 1.00 0.00 O ATOM 305 CB PHE A 18 5.650 2.574 0.411 1.00 0.00 C ATOM 306 CG PHE A 18 6.625 2.245 -0.684 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.479 3.214 -1.181 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.684 0.967 -1.216 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.376 2.916 -2.189 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.579 0.662 -2.223 1.00 0.00 C ATOM 311 CZ PHE A 18 8.426 1.637 -2.710 1.00 0.00 C ATOM 0 H PHE A 18 6.135 0.373 1.487 1.00 0.00 H new ATOM 0 HA PHE A 18 7.136 3.049 1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.784 1.918 0.323 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.293 3.594 0.272 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.444 4.215 -0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.023 0.201 -0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.037 3.681 -2.569 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.616 -0.338 -2.629 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.127 1.401 -3.497 1.00 0.00 H new ATOM 321 N CYS A 19 4.231 2.107 3.128 1.00 0.00 N ATOM 322 CA CYS A 19 3.204 2.471 4.089 1.00 0.00 C ATOM 323 C CYS A 19 3.595 2.008 5.489 1.00 0.00 C ATOM 324 O CYS A 19 3.146 0.958 5.963 1.00 0.00 O ATOM 325 CB CYS A 19 1.851 1.885 3.679 1.00 0.00 C ATOM 326 SG CYS A 19 1.577 1.855 1.877 1.00 0.00 S ATOM 0 H CYS A 19 4.113 1.186 2.707 1.00 0.00 H new ATOM 0 HA CYS A 19 3.112 3.557 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.774 0.869 4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.057 2.466 4.148 1.00 0.00 H new