USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 184 hydrogens (2 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 Single : A 1 PHE N :NH3+ -176:sc= 0 (180deg=-0.00712) USER MOD Single : A 7 ASN : amide:sc= -1.03 K(o=-1,f=-2.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= -0.791 (180deg=-2.42!) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.283 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.310 4.184 -2.892 1.00 0.00 N ATOM 2 CA PHE A 1 3.588 3.411 -4.137 1.00 0.00 C ATOM 3 C PHE A 1 4.284 2.104 -3.778 1.00 0.00 C ATOM 4 O PHE A 1 3.876 1.024 -4.212 1.00 0.00 O ATOM 5 CB PHE A 1 4.467 4.251 -5.079 1.00 0.00 C ATOM 6 CG PHE A 1 4.803 3.466 -6.331 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.004 3.721 -7.013 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.920 2.489 -6.818 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.312 3.005 -8.177 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.234 1.775 -7.979 1.00 0.00 C ATOM 11 CZ PHE A 1 5.429 2.031 -8.656 1.00 0.00 C ATOM 0 H1 PHE A 1 2.775 5.044 -3.129 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.753 3.599 -2.237 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.208 4.449 -2.440 1.00 0.00 H new ATOM 0 HA PHE A 1 2.652 3.181 -4.646 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.947 5.171 -5.348 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.385 4.541 -4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.689 4.468 -6.641 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.997 2.288 -6.295 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.232 3.205 -8.705 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.552 1.025 -8.352 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.672 1.476 -9.550 1.00 0.00 H new ATOM 23 N LEU A 2 5.329 2.213 -2.979 1.00 0.00 N ATOM 24 CA LEU A 2 6.084 1.043 -2.541 1.00 0.00 C ATOM 25 C LEU A 2 5.793 0.789 -1.068 1.00 0.00 C ATOM 26 O LEU A 2 5.714 1.735 -0.282 1.00 0.00 O ATOM 27 CB LEU A 2 7.589 1.288 -2.731 1.00 0.00 C ATOM 28 CG LEU A 2 8.035 0.875 -4.143 1.00 0.00 C ATOM 29 CD1 LEU A 2 8.058 -0.650 -4.264 1.00 0.00 C ATOM 30 CD2 LEU A 2 7.076 1.449 -5.186 1.00 0.00 C ATOM 0 H LEU A 2 5.679 3.100 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 2 5.788 0.177 -3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.814 2.342 -2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.151 0.723 -1.987 1.00 0.00 H new ATOM 0 HG LEU A 2 9.037 1.267 -4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.375 -0.931 -5.268 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.755 -1.062 -3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.060 -1.045 -4.075 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.401 1.150 -6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.071 1.070 -5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.072 2.537 -5.117 1.00 0.00 H new ATOM 42 N PRO A 3 5.634 -0.445 -0.666 1.00 0.00 N ATOM 43 CA PRO A 3 5.351 -0.775 0.755 1.00 0.00 C ATOM 44 C PRO A 3 6.431 -0.219 1.681 1.00 0.00 C ATOM 45 O PRO A 3 7.620 -0.225 1.354 1.00 0.00 O ATOM 46 CB PRO A 3 5.297 -2.303 0.809 1.00 0.00 C ATOM 47 CG PRO A 3 5.841 -2.790 -0.492 1.00 0.00 C ATOM 48 CD PRO A 3 5.702 -1.648 -1.505 1.00 0.00 C ATOM 0 HA PRO A 3 4.417 -0.328 1.096 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.887 -2.683 1.643 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.275 -2.650 0.957 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.885 -3.083 -0.385 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.296 -3.671 -0.830 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.551 -1.613 -2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.806 -1.761 -2.116 1.00 0.00 H new ATOM 56 N ILE A 4 5.998 0.272 2.826 1.00 0.00 N ATOM 57 CA ILE A 4 6.905 0.867 3.804 1.00 0.00 C ATOM 58 C ILE A 4 8.000 -0.112 4.233 1.00 0.00 C ATOM 59 O ILE A 4 8.986 0.283 4.856 1.00 0.00 O ATOM 60 CB ILE A 4 6.111 1.333 5.036 1.00 0.00 C ATOM 61 CG1 ILE A 4 4.742 1.873 4.590 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.882 2.446 5.759 1.00 0.00 C ATOM 63 CD1 ILE A 4 4.934 2.927 3.492 1.00 0.00 C ATOM 0 H ILE A 4 5.018 0.273 3.108 1.00 0.00 H new ATOM 0 HA ILE A 4 7.389 1.721 3.331 1.00 0.00 H new ATOM 0 HB ILE A 4 5.971 0.490 5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.122 1.057 4.219 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.219 2.311 5.440 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.316 2.773 6.631 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.853 2.068 6.078 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.025 3.288 5.082 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.962 3.307 3.179 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.538 3.748 3.878 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.439 2.475 2.638 1.00 0.00 H new ATOM 75 N ILE A 5 7.827 -1.381 3.905 1.00 0.00 N ATOM 76 CA ILE A 5 8.813 -2.391 4.274 1.00 0.00 C ATOM 77 C ILE A 5 10.075 -2.255 3.423 1.00 0.00 C ATOM 78 O ILE A 5 11.190 -2.421 3.920 1.00 0.00 O ATOM 79 CB ILE A 5 8.219 -3.794 4.083 1.00 0.00 C ATOM 80 CG1 ILE A 5 6.740 -3.794 4.494 1.00 0.00 C ATOM 81 CG2 ILE A 5 8.985 -4.801 4.949 1.00 0.00 C ATOM 82 CD1 ILE A 5 6.605 -3.308 5.939 1.00 0.00 C ATOM 0 H ILE A 5 7.023 -1.737 3.389 1.00 0.00 H new ATOM 0 HA ILE A 5 9.078 -2.243 5.321 1.00 0.00 H new ATOM 0 HB ILE A 5 8.303 -4.076 3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.168 -3.148 3.828 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.326 -4.798 4.398 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.561 -5.796 4.811 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.034 -4.810 4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.905 -4.514 5.998 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.554 -3.310 6.227 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.163 -3.972 6.600 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.002 -2.296 6.021 1.00 0.00 H new ATOM 94 N ILE A 6 9.893 -1.974 2.142 1.00 0.00 N ATOM 95 CA ILE A 6 11.026 -1.848 1.233 1.00 0.00 C ATOM 96 C ILE A 6 11.827 -0.584 1.519 1.00 0.00 C ATOM 97 O ILE A 6 12.984 -0.473 1.121 1.00 0.00 O ATOM 98 CB ILE A 6 10.548 -1.838 -0.225 1.00 0.00 C ATOM 99 CG1 ILE A 6 9.203 -2.566 -0.343 1.00 0.00 C ATOM 100 CG2 ILE A 6 11.576 -2.542 -1.117 1.00 0.00 C ATOM 101 CD1 ILE A 6 9.307 -3.963 0.282 1.00 0.00 C ATOM 0 H ILE A 6 8.981 -1.830 1.709 1.00 0.00 H new ATOM 0 HA ILE A 6 11.673 -2.710 1.393 1.00 0.00 H new ATOM 0 HB ILE A 6 10.432 -0.803 -0.546 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.424 -1.991 0.158 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.915 -2.648 -1.391 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.229 -2.531 -2.150 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.532 -2.023 -1.049 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.699 -3.573 -0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.348 -4.473 0.194 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.073 -4.538 -0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.574 -3.872 1.335 1.00 0.00 H new ATOM 113 N ASN A 7 11.217 0.361 2.215 1.00 0.00 N ATOM 114 CA ASN A 7 11.912 1.608 2.535 1.00 0.00 C ATOM 115 C ASN A 7 13.194 1.291 3.294 1.00 0.00 C ATOM 116 O ASN A 7 14.254 1.847 3.011 1.00 0.00 O ATOM 117 CB ASN A 7 11.022 2.518 3.387 1.00 0.00 C ATOM 118 CG ASN A 7 9.911 3.111 2.526 1.00 0.00 C ATOM 119 OD1 ASN A 7 10.005 3.116 1.298 1.00 0.00 O ATOM 120 ND2 ASN A 7 8.864 3.629 3.101 1.00 0.00 N ATOM 0 H ASN A 7 10.261 0.297 2.566 1.00 0.00 H new ATOM 0 HA ASN A 7 12.150 2.126 1.606 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.591 1.951 4.212 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.619 3.317 3.827 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.121 4.039 2.534 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.786 3.625 4.118 1.00 0.00 H new ATOM 127 N LEU A 8 13.084 0.370 4.239 1.00 0.00 N ATOM 128 CA LEU A 8 14.237 -0.049 5.025 1.00 0.00 C ATOM 129 C LEU A 8 15.273 -0.669 4.102 1.00 0.00 C ATOM 130 O LEU A 8 16.465 -0.357 4.168 1.00 0.00 O ATOM 131 CB LEU A 8 13.817 -1.104 6.054 1.00 0.00 C ATOM 132 CG LEU A 8 12.976 -0.496 7.188 1.00 0.00 C ATOM 133 CD1 LEU A 8 12.114 0.665 6.681 1.00 0.00 C ATOM 134 CD2 LEU A 8 12.056 -1.581 7.748 1.00 0.00 C ATOM 0 H LEU A 8 12.212 -0.101 4.481 1.00 0.00 H new ATOM 0 HA LEU A 8 14.650 0.821 5.536 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.245 -1.888 5.558 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.706 -1.576 6.474 1.00 0.00 H new ATOM 0 HG LEU A 8 13.650 -0.116 7.955 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.531 1.073 7.507 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.757 1.444 6.271 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.439 0.305 5.904 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.452 -1.165 8.554 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.402 -1.948 6.957 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.657 -2.405 8.133 1.00 0.00 H new ATOM 146 N LYS A 9 14.792 -1.544 3.230 1.00 0.00 N ATOM 147 CA LYS A 9 15.656 -2.217 2.276 1.00 0.00 C ATOM 148 C LYS A 9 16.230 -1.196 1.309 1.00 0.00 C ATOM 149 O LYS A 9 17.414 -1.229 0.975 1.00 0.00 O ATOM 150 CB LYS A 9 14.863 -3.279 1.501 1.00 0.00 C ATOM 151 CG LYS A 9 13.843 -3.966 2.428 1.00 0.00 C ATOM 152 CD LYS A 9 14.577 -4.719 3.546 1.00 0.00 C ATOM 153 CE LYS A 9 13.789 -4.599 4.861 1.00 0.00 C ATOM 154 NZ LYS A 9 14.688 -4.879 6.018 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.808 -1.803 3.165 1.00 0.00 H new ATOM 0 HA LYS A 9 16.468 -2.708 2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.346 -2.816 0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.545 -4.021 1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.172 -3.223 2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.227 -4.659 1.855 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.692 -5.769 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.580 -4.311 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.366 -3.599 4.952 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.954 -5.299 4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.150 -4.796 6.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.072 -5.842 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.471 -4.194 6.023 1.00 0.00 H new ATOM 168 N ALA A 10 15.377 -0.279 0.886 1.00 0.00 N ATOM 169 CA ALA A 10 15.781 0.767 -0.030 1.00 0.00 C ATOM 170 C ALA A 10 16.977 1.511 0.539 1.00 0.00 C ATOM 171 O ALA A 10 17.973 1.734 -0.148 1.00 0.00 O ATOM 172 CB ALA A 10 14.616 1.733 -0.225 1.00 0.00 C ATOM 0 H ALA A 10 14.397 -0.240 1.165 1.00 0.00 H new ATOM 0 HA ALA A 10 16.059 0.330 -0.989 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.911 2.525 -0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.762 1.195 -0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.342 2.171 0.735 1.00 0.00 H new ATOM 178 N LEU A 11 16.884 1.863 1.811 1.00 0.00 N ATOM 179 CA LEU A 11 17.978 2.554 2.470 1.00 0.00 C ATOM 180 C LEU A 11 19.149 1.596 2.642 1.00 0.00 C ATOM 181 O LEU A 11 20.298 1.937 2.354 1.00 0.00 O ATOM 182 CB LEU A 11 17.527 3.079 3.836 1.00 0.00 C ATOM 183 CG LEU A 11 17.237 4.582 3.740 1.00 0.00 C ATOM 184 CD1 LEU A 11 16.106 4.825 2.744 1.00 0.00 C ATOM 185 CD2 LEU A 11 16.808 5.117 5.108 1.00 0.00 C ATOM 0 H LEU A 11 16.072 1.684 2.401 1.00 0.00 H new ATOM 0 HA LEU A 11 18.288 3.401 1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.635 2.547 4.165 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.301 2.895 4.581 1.00 0.00 H new ATOM 0 HG LEU A 11 18.141 5.094 3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.902 5.894 2.678 1.00 0.00 H new ATOM 0 HD12 LEU A 11 16.398 4.450 1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.209 4.305 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.603 6.185 5.033 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.908 4.597 5.436 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.607 4.950 5.831 1.00 0.00 H new ATOM 197 N ALA A 12 18.849 0.388 3.104 1.00 0.00 N ATOM 198 CA ALA A 12 19.885 -0.614 3.301 1.00 0.00 C ATOM 199 C ALA A 12 20.598 -0.880 1.986 1.00 0.00 C ATOM 200 O ALA A 12 21.825 -0.928 1.933 1.00 0.00 O ATOM 201 CB ALA A 12 19.277 -1.916 3.825 1.00 0.00 C ATOM 0 H ALA A 12 17.907 0.082 3.347 1.00 0.00 H new ATOM 0 HA ALA A 12 20.598 -0.238 4.034 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.066 -2.655 3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.780 -1.728 4.777 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.551 -2.294 3.105 1.00 0.00 H new ATOM 207 N ALA A 13 19.826 -1.026 0.920 1.00 0.00 N ATOM 208 CA ALA A 13 20.415 -1.266 -0.388 1.00 0.00 C ATOM 209 C ALA A 13 21.338 -0.111 -0.721 1.00 0.00 C ATOM 210 O ALA A 13 22.463 -0.311 -1.171 1.00 0.00 O ATOM 211 CB ALA A 13 19.319 -1.379 -1.450 1.00 0.00 C ATOM 0 H ALA A 13 18.807 -0.984 0.933 1.00 0.00 H new ATOM 0 HA ALA A 13 20.976 -2.200 -0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.774 -1.559 -2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.655 -2.207 -1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.746 -0.452 -1.482 1.00 0.00 H new ATOM 217 N LEU A 14 20.863 1.099 -0.466 1.00 0.00 N ATOM 218 CA LEU A 14 21.661 2.283 -0.712 1.00 0.00 C ATOM 219 C LEU A 14 22.934 2.208 0.114 1.00 0.00 C ATOM 220 O LEU A 14 24.043 2.285 -0.417 1.00 0.00 O ATOM 221 CB LEU A 14 20.853 3.517 -0.307 1.00 0.00 C ATOM 222 CG LEU A 14 21.639 4.794 -0.597 1.00 0.00 C ATOM 223 CD1 LEU A 14 20.641 5.915 -0.835 1.00 0.00 C ATOM 224 CD2 LEU A 14 22.528 5.153 0.603 1.00 0.00 C ATOM 0 H LEU A 14 19.933 1.283 -0.090 1.00 0.00 H new ATOM 0 HA LEU A 14 21.921 2.348 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.908 3.534 -0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.610 3.467 0.754 1.00 0.00 H new ATOM 0 HG LEU A 14 22.275 4.649 -1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.177 6.841 -1.045 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.006 5.663 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.023 6.047 0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.083 6.065 0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.905 5.310 1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.228 4.339 0.794 1.00 0.00 H new ATOM 236 N ALA A 15 22.751 2.047 1.419 1.00 0.00 N ATOM 237 CA ALA A 15 23.876 1.958 2.347 1.00 0.00 C ATOM 238 C ALA A 15 24.840 0.845 1.947 1.00 0.00 C ATOM 239 O ALA A 15 26.056 1.052 1.899 1.00 0.00 O ATOM 240 CB ALA A 15 23.366 1.683 3.765 1.00 0.00 C ATOM 0 H ALA A 15 21.834 1.975 1.861 1.00 0.00 H new ATOM 0 HA ALA A 15 24.405 2.910 2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 15 24.212 1.618 4.450 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.707 2.493 4.078 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.816 0.742 3.778 1.00 0.00 H new ATOM 246 N LYS A 16 24.302 -0.337 1.680 1.00 0.00 N ATOM 247 CA LYS A 16 25.136 -1.474 1.305 1.00 0.00 C ATOM 248 C LYS A 16 25.745 -1.282 -0.087 1.00 0.00 C ATOM 249 O LYS A 16 26.713 -1.953 -0.444 1.00 0.00 O ATOM 250 CB LYS A 16 24.316 -2.768 1.342 1.00 0.00 C ATOM 251 CG LYS A 16 24.434 -3.415 2.731 1.00 0.00 C ATOM 252 CD LYS A 16 23.460 -2.737 3.706 1.00 0.00 C ATOM 253 CE LYS A 16 24.166 -2.388 5.020 1.00 0.00 C ATOM 254 NZ LYS A 16 25.248 -3.375 5.298 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.302 -0.534 1.715 1.00 0.00 H new ATOM 0 HA LYS A 16 25.950 -1.543 2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.271 -2.555 1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.672 -3.458 0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 16 24.214 -4.481 2.666 1.00 0.00 H new ATOM 0 HG3 LYS A 16 25.455 -3.322 3.100 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.055 -1.832 3.253 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.617 -3.399 3.905 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.586 -1.384 4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.447 -2.385 5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.442 -3.399 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 24.947 -4.319 4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.111 -3.097 4.788 1.00 0.00 H new ATOM 268 N LYS A 17 25.170 -0.385 -0.876 1.00 0.00 N ATOM 269 CA LYS A 17 25.672 -0.148 -2.224 1.00 0.00 C ATOM 270 C LYS A 17 26.974 0.652 -2.204 1.00 0.00 C ATOM 271 O LYS A 17 27.934 0.301 -2.891 1.00 0.00 O ATOM 272 CB LYS A 17 24.622 0.607 -3.048 1.00 0.00 C ATOM 273 CG LYS A 17 25.065 0.665 -4.517 1.00 0.00 C ATOM 274 CD LYS A 17 25.129 2.127 -4.996 1.00 0.00 C ATOM 275 CE LYS A 17 23.736 2.763 -4.923 1.00 0.00 C ATOM 276 NZ LYS A 17 22.702 1.771 -5.331 1.00 0.00 N1+ ATOM 0 H LYS A 17 24.366 0.184 -0.612 1.00 0.00 H new ATOM 0 HA LYS A 17 25.873 -1.118 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 17 23.656 0.109 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 17 24.494 1.616 -2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 17 26.042 0.195 -4.629 1.00 0.00 H new ATOM 0 HG3 LYS A 17 24.368 0.102 -5.137 1.00 0.00 H new ATOM 0 HD2 LYS A 17 25.828 2.691 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 17 25.503 2.167 -6.019 1.00 0.00 H new ATOM 0 HE2 LYS A 17 23.538 3.111 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 17 23.691 3.636 -5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.816 2.266 -5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 23.032 1.250 -6.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.535 1.103 -4.552 1.00 0.00 H new ATOM 290 N ILE A 18 27.001 1.736 -1.436 1.00 0.00 N ATOM 291 CA ILE A 18 28.197 2.576 -1.377 1.00 0.00 C ATOM 292 C ILE A 18 29.098 2.218 -0.199 1.00 0.00 C ATOM 293 O ILE A 18 30.240 2.681 -0.128 1.00 0.00 O ATOM 294 CB ILE A 18 27.805 4.062 -1.315 1.00 0.00 C ATOM 295 CG1 ILE A 18 27.436 4.479 0.123 1.00 0.00 C ATOM 296 CG2 ILE A 18 26.608 4.315 -2.239 1.00 0.00 C ATOM 297 CD1 ILE A 18 26.030 3.988 0.482 1.00 0.00 C ATOM 0 H ILE A 18 26.225 2.052 -0.855 1.00 0.00 H new ATOM 0 HA ILE A 18 28.766 2.390 -2.288 1.00 0.00 H new ATOM 0 HB ILE A 18 28.660 4.655 -1.639 1.00 0.00 H new ATOM 0 HG12 ILE A 18 28.161 4.067 0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.483 5.564 0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 18 26.330 5.368 -2.195 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.877 4.053 -3.262 1.00 0.00 H new ATOM 0 HG23 ILE A 18 25.765 3.704 -1.918 1.00 0.00 H new ATOM 0 HD11 ILE A 18 25.787 4.292 1.500 1.00 0.00 H new ATOM 0 HD12 ILE A 18 25.306 4.421 -0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.995 2.901 0.410 1.00 0.00 H new ATOM 309 N LEU A 19 28.594 1.416 0.730 1.00 0.00 N ATOM 310 CA LEU A 19 29.386 1.043 1.894 1.00 0.00 C ATOM 311 C LEU A 19 28.976 -0.324 2.421 1.00 0.00 C ATOM 312 O LEU A 19 29.815 -1.216 2.573 1.00 0.00 O ATOM 313 CB LEU A 19 29.205 2.091 2.996 1.00 0.00 C ATOM 314 CG LEU A 19 30.488 2.920 3.139 1.00 0.00 C ATOM 315 CD1 LEU A 19 30.264 4.053 4.143 1.00 0.00 C ATOM 316 CD2 LEU A 19 31.625 2.027 3.641 1.00 0.00 C ATOM 0 H LEU A 19 27.656 1.017 0.702 1.00 0.00 H new ATOM 0 HA LEU A 19 30.433 0.996 1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.365 2.743 2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 19 28.970 1.602 3.941 1.00 0.00 H new ATOM 0 HG LEU A 19 30.750 3.338 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 19 31.178 4.639 4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.457 4.696 3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.997 3.633 5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.535 2.619 3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.357 1.606 4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.794 1.219 2.929 1.00 0.00 H new HETATM 328 N NH2 A 20 27.733 -0.542 2.726 1.00 0.00 N TER 331 NH2 A 20