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+ 180:sc= 0.259 (180deg=0.259) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.449 F(o=-2.1,f=-0.45) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -147:sc= -0.0519 (180deg=-0.856) USER MOD Single : A 17 LYS NZ :NH3+ -155:sc= -0.242 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.787 5.182 -4.409 1.00 0.00 N ATOM 2 CA PHE A 1 3.834 3.839 -5.047 1.00 0.00 C ATOM 3 C PHE A 1 4.972 3.017 -4.436 1.00 0.00 C ATOM 4 O PHE A 1 5.305 1.939 -4.934 1.00 0.00 O ATOM 5 CB PHE A 1 4.047 3.995 -6.559 1.00 0.00 C ATOM 6 CG PHE A 1 5.451 4.484 -6.855 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.836 5.794 -6.530 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.374 3.616 -7.451 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.139 6.228 -6.805 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.674 4.053 -7.726 1.00 0.00 C ATOM 11 CZ PHE A 1 8.056 5.357 -7.402 1.00 0.00 C ATOM 0 H1 PHE A 1 3.013 5.738 -4.826 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.625 5.075 -3.387 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.690 5.673 -4.567 1.00 0.00 H new ATOM 0 HA PHE A 1 2.891 3.321 -4.873 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.877 3.040 -7.056 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.319 4.698 -6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.128 6.467 -6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.081 2.606 -7.699 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.436 7.236 -6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 1 8.383 3.382 -8.189 1.00 0.00 H new ATOM 0 HZ PHE A 1 9.061 5.693 -7.613 1.00 0.00 H new ATOM 23 N LEU A 2 5.566 3.522 -3.357 1.00 0.00 N ATOM 24 CA LEU A 2 6.658 2.816 -2.696 1.00 0.00 C ATOM 25 C LEU A 2 6.273 2.485 -1.255 1.00 0.00 C ATOM 26 O LEU A 2 6.232 3.373 -0.404 1.00 0.00 O ATOM 27 CB LEU A 2 7.923 3.681 -2.698 1.00 0.00 C ATOM 28 CG LEU A 2 8.283 4.083 -4.133 1.00 0.00 C ATOM 29 CD1 LEU A 2 9.571 4.912 -4.116 1.00 0.00 C ATOM 30 CD2 LEU A 2 8.496 2.822 -4.979 1.00 0.00 C ATOM 0 H LEU A 2 5.311 4.410 -2.925 1.00 0.00 H new ATOM 0 HA LEU A 2 6.853 1.891 -3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.765 4.572 -2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.750 3.132 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 2 7.474 4.673 -4.563 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.831 5.200 -5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.420 5.807 -3.513 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.380 4.319 -3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.752 3.107 -5.999 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.307 2.231 -4.553 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.581 2.230 -4.987 1.00 0.00 H new ATOM 42 N PRO A 3 5.983 1.241 -0.964 1.00 0.00 N ATOM 43 CA PRO A 3 5.589 0.821 0.412 1.00 0.00 C ATOM 44 C PRO A 3 6.659 1.162 1.449 1.00 0.00 C ATOM 45 O PRO A 3 7.853 1.199 1.144 1.00 0.00 O ATOM 46 CB PRO A 3 5.380 -0.692 0.322 1.00 0.00 C ATOM 47 CG PRO A 3 5.888 -1.126 -1.017 1.00 0.00 C ATOM 48 CD PRO A 3 5.994 0.113 -1.906 1.00 0.00 C ATOM 0 HA PRO A 3 4.692 1.346 0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.916 -1.203 1.122 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.325 -0.943 0.434 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.861 -1.608 -0.918 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.213 -1.858 -1.462 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.908 0.099 -2.499 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.161 0.172 -2.606 1.00 0.00 H new ATOM 56 N ILE A 4 6.218 1.410 2.672 1.00 0.00 N ATOM 57 CA ILE A 4 7.130 1.761 3.761 1.00 0.00 C ATOM 58 C ILE A 4 8.112 0.631 4.055 1.00 0.00 C ATOM 59 O ILE A 4 9.189 0.859 4.604 1.00 0.00 O ATOM 60 CB ILE A 4 6.333 2.093 5.028 1.00 0.00 C ATOM 61 CG1 ILE A 4 5.120 2.962 4.667 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.221 2.849 6.020 1.00 0.00 C ATOM 63 CD1 ILE A 4 5.587 4.270 4.028 1.00 0.00 C ATOM 0 H ILE A 4 5.235 1.376 2.940 1.00 0.00 H new ATOM 0 HA ILE A 4 7.701 2.635 3.447 1.00 0.00 H new ATOM 0 HB ILE A 4 5.992 1.164 5.484 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.468 2.424 3.979 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.534 3.173 5.562 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.648 3.081 6.918 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.078 2.230 6.287 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.571 3.775 5.563 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.721 4.881 3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.220 4.812 4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.153 4.051 3.123 1.00 0.00 H new ATOM 75 N ILE A 5 7.733 -0.585 3.702 1.00 0.00 N ATOM 76 CA ILE A 5 8.586 -1.737 3.956 1.00 0.00 C ATOM 77 C ILE A 5 9.882 -1.650 3.155 1.00 0.00 C ATOM 78 O ILE A 5 10.952 -2.031 3.638 1.00 0.00 O ATOM 79 CB ILE A 5 7.845 -3.032 3.591 1.00 0.00 C ATOM 80 CG1 ILE A 5 6.370 -2.939 4.009 1.00 0.00 C ATOM 81 CG2 ILE A 5 8.496 -4.211 4.316 1.00 0.00 C ATOM 82 CD1 ILE A 5 6.263 -2.807 5.537 1.00 0.00 C ATOM 0 H ILE A 5 6.848 -0.801 3.242 1.00 0.00 H new ATOM 0 HA ILE A 5 8.834 -1.743 5.017 1.00 0.00 H new ATOM 0 HB ILE A 5 7.902 -3.178 2.512 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.901 -2.081 3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.832 -3.826 3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.972 -5.131 4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.540 -4.292 4.014 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.441 -4.051 5.393 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.213 -2.742 5.824 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.715 -3.679 6.010 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.785 -1.907 5.862 1.00 0.00 H new ATOM 94 N ILE A 6 9.791 -1.169 1.924 1.00 0.00 N ATOM 95 CA ILE A 6 10.974 -1.077 1.082 1.00 0.00 C ATOM 96 C ILE A 6 11.956 -0.045 1.617 1.00 0.00 C ATOM 97 O ILE A 6 13.146 -0.107 1.315 1.00 0.00 O ATOM 98 CB ILE A 6 10.591 -0.738 -0.368 1.00 0.00 C ATOM 99 CG1 ILE A 6 9.157 -1.188 -0.659 1.00 0.00 C ATOM 100 CG2 ILE A 6 11.535 -1.467 -1.325 1.00 0.00 C ATOM 101 CD1 ILE A 6 8.962 -2.645 -0.220 1.00 0.00 C ATOM 0 H ILE A 6 8.927 -0.842 1.492 1.00 0.00 H new ATOM 0 HA ILE A 6 11.461 -2.052 1.097 1.00 0.00 H new ATOM 0 HB ILE A 6 10.668 0.340 -0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.452 -0.544 -0.133 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.946 -1.090 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.266 -1.228 -2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.561 -1.150 -1.136 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.452 -2.543 -1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.939 -2.955 -0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.655 -3.285 -0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.154 -2.731 0.850 1.00 0.00 H new ATOM 113 N ASN A 7 11.464 0.890 2.415 1.00 0.00 N ATOM 114 CA ASN A 7 12.328 1.924 2.981 1.00 0.00 C ATOM 115 C ASN A 7 13.448 1.269 3.767 1.00 0.00 C ATOM 116 O ASN A 7 14.610 1.663 3.675 1.00 0.00 O ATOM 117 CB ASN A 7 11.534 2.844 3.917 1.00 0.00 C ATOM 118 CG ASN A 7 10.647 3.790 3.117 1.00 0.00 C ATOM 119 OD1 ASN A 7 9.682 3.308 2.391 1.00 0.00 O flip ATOM 120 ND2 ASN A 7 10.841 5.005 3.152 1.00 0.00 N flip ATOM 0 H ASN A 7 10.483 0.958 2.685 1.00 0.00 H new ATOM 0 HA ASN A 7 12.736 2.519 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.921 2.245 4.590 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.221 3.419 4.538 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.598 5.384 3.721 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.245 5.632 2.612 1.00 0.00 H new ATOM 127 N LEU A 8 13.081 0.251 4.525 1.00 0.00 N ATOM 128 CA LEU A 8 14.038 -0.491 5.328 1.00 0.00 C ATOM 129 C LEU A 8 15.086 -1.123 4.432 1.00 0.00 C ATOM 130 O LEU A 8 16.291 -0.945 4.623 1.00 0.00 O ATOM 131 CB LEU A 8 13.325 -1.615 6.076 1.00 0.00 C ATOM 132 CG LEU A 8 12.404 -1.057 7.166 1.00 0.00 C ATOM 133 CD1 LEU A 8 11.401 -0.066 6.576 1.00 0.00 C ATOM 134 CD2 LEU A 8 11.635 -2.217 7.787 1.00 0.00 C ATOM 0 H LEU A 8 12.120 -0.083 4.602 1.00 0.00 H new ATOM 0 HA LEU A 8 14.505 0.199 6.030 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.742 -2.211 5.373 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.062 -2.282 6.525 1.00 0.00 H new ATOM 0 HG LEU A 8 13.009 -0.541 7.912 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.758 0.317 7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.937 0.762 6.112 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.791 -0.569 5.825 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.973 -1.839 8.566 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.044 -2.714 7.018 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.338 -2.928 8.221 1.00 0.00 H new ATOM 146 N LYS A 9 14.600 -1.869 3.455 1.00 0.00 N ATOM 147 CA LYS A 9 15.476 -2.557 2.515 1.00 0.00 C ATOM 148 C LYS A 9 16.236 -1.539 1.692 1.00 0.00 C ATOM 149 O LYS A 9 17.433 -1.682 1.435 1.00 0.00 O ATOM 150 CB LYS A 9 14.651 -3.466 1.595 1.00 0.00 C ATOM 151 CG LYS A 9 13.472 -4.077 2.368 1.00 0.00 C ATOM 152 CD LYS A 9 13.982 -4.851 3.597 1.00 0.00 C ATOM 153 CE LYS A 9 12.847 -5.004 4.626 1.00 0.00 C ATOM 154 NZ LYS A 9 12.989 -6.298 5.349 1.00 0.00 N1+ ATOM 0 H LYS A 9 13.604 -2.015 3.290 1.00 0.00 H new ATOM 0 HA LYS A 9 16.185 -3.172 3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.280 -2.894 0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.282 -4.259 1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.788 -3.289 2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.909 -4.745 1.717 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.345 -5.833 3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.824 -4.324 4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.873 -4.177 5.335 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.881 -4.962 4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.220 -6.395 6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.943 -7.083 4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.904 -6.321 5.842 1.00 0.00 H new ATOM 168 N ALA A 10 15.526 -0.497 1.299 1.00 0.00 N ATOM 169 CA ALA A 10 16.109 0.576 0.521 1.00 0.00 C ATOM 170 C ALA A 10 17.304 1.163 1.262 1.00 0.00 C ATOM 171 O ALA A 10 18.366 1.389 0.675 1.00 0.00 O ATOM 172 CB ALA A 10 15.059 1.659 0.299 1.00 0.00 C ATOM 0 H ALA A 10 14.536 -0.373 1.509 1.00 0.00 H new ATOM 0 HA ALA A 10 16.445 0.188 -0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.491 2.470 -0.286 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.209 1.237 -0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.725 2.045 1.262 1.00 0.00 H new ATOM 178 N LEU A 11 17.118 1.400 2.559 1.00 0.00 N ATOM 179 CA LEU A 11 18.178 1.951 3.396 1.00 0.00 C ATOM 180 C LEU A 11 19.334 0.967 3.486 1.00 0.00 C ATOM 181 O LEU A 11 20.501 1.359 3.443 1.00 0.00 O ATOM 182 CB LEU A 11 17.642 2.251 4.802 1.00 0.00 C ATOM 183 CG LEU A 11 17.517 3.767 4.998 1.00 0.00 C ATOM 184 CD1 LEU A 11 16.656 4.372 3.879 1.00 0.00 C ATOM 185 CD2 LEU A 11 16.862 4.054 6.353 1.00 0.00 C ATOM 0 H LEU A 11 16.243 1.219 3.051 1.00 0.00 H new ATOM 0 HA LEU A 11 18.531 2.879 2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.671 1.776 4.940 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.311 1.832 5.553 1.00 0.00 H new ATOM 0 HG LEU A 11 18.511 4.214 4.967 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.572 5.449 4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.121 4.173 2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.662 3.925 3.902 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.773 5.131 6.493 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.871 3.601 6.381 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.476 3.634 7.150 1.00 0.00 H new ATOM 197 N ALA A 12 19.004 -0.315 3.603 1.00 0.00 N ATOM 198 CA ALA A 12 20.040 -1.343 3.684 1.00 0.00 C ATOM 199 C ALA A 12 20.752 -1.473 2.347 1.00 0.00 C ATOM 200 O ALA A 12 21.979 -1.546 2.291 1.00 0.00 O ATOM 201 CB ALA A 12 19.433 -2.697 4.076 1.00 0.00 C ATOM 0 H ALA A 12 18.047 -0.665 3.643 1.00 0.00 H new ATOM 0 HA ALA A 12 20.756 -1.045 4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.222 -3.447 4.130 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.947 -2.610 5.048 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.698 -2.996 3.329 1.00 0.00 H new ATOM 207 N ALA A 13 19.983 -1.478 1.264 1.00 0.00 N ATOM 208 CA ALA A 13 20.573 -1.575 -0.065 1.00 0.00 C ATOM 209 C ALA A 13 21.493 -0.384 -0.282 1.00 0.00 C ATOM 210 O ALA A 13 22.589 -0.519 -0.824 1.00 0.00 O ATOM 211 CB ALA A 13 19.477 -1.579 -1.131 1.00 0.00 C ATOM 0 H ALA A 13 18.965 -1.417 1.278 1.00 0.00 H new ATOM 0 HA ALA A 13 21.139 -2.503 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.931 -1.652 -2.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.817 -2.432 -0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.901 -0.656 -1.064 1.00 0.00 H new ATOM 217 N LEU A 14 21.029 0.781 0.167 1.00 0.00 N ATOM 218 CA LEU A 14 21.790 2.008 0.049 1.00 0.00 C ATOM 219 C LEU A 14 23.184 1.838 0.646 1.00 0.00 C ATOM 220 O LEU A 14 24.185 2.121 -0.013 1.00 0.00 O ATOM 221 CB LEU A 14 21.035 3.124 0.783 1.00 0.00 C ATOM 222 CG LEU A 14 21.977 4.276 1.144 1.00 0.00 C ATOM 223 CD1 LEU A 14 21.175 5.568 1.186 1.00 0.00 C ATOM 224 CD2 LEU A 14 22.599 4.034 2.523 1.00 0.00 C ATOM 0 H LEU A 14 20.121 0.893 0.618 1.00 0.00 H new ATOM 0 HA LEU A 14 21.905 2.264 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.225 3.495 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.579 2.725 1.689 1.00 0.00 H new ATOM 0 HG LEU A 14 22.770 4.342 0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.834 6.397 1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.726 5.750 0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.389 5.484 1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.267 4.859 2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.810 3.969 3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.163 3.102 2.509 1.00 0.00 H new ATOM 236 N ALA A 15 23.241 1.372 1.893 1.00 0.00 N ATOM 237 CA ALA A 15 24.525 1.187 2.571 1.00 0.00 C ATOM 238 C ALA A 15 25.456 0.334 1.727 1.00 0.00 C ATOM 239 O ALA A 15 26.637 0.647 1.568 1.00 0.00 O ATOM 240 CB ALA A 15 24.313 0.509 3.931 1.00 0.00 C ATOM 0 H ALA A 15 22.425 1.118 2.449 1.00 0.00 H new ATOM 0 HA ALA A 15 24.975 2.169 2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 15 25.275 0.377 4.426 1.00 0.00 H new ATOM 0 HB2 ALA A 15 23.669 1.132 4.551 1.00 0.00 H new ATOM 0 HB3 ALA A 15 23.844 -0.464 3.783 1.00 0.00 H new ATOM 246 N LYS A 16 24.917 -0.739 1.184 1.00 0.00 N ATOM 247 CA LYS A 16 25.705 -1.633 0.350 1.00 0.00 C ATOM 248 C LYS A 16 25.909 -1.029 -1.038 1.00 0.00 C ATOM 249 O LYS A 16 26.787 -1.455 -1.787 1.00 0.00 O ATOM 250 CB LYS A 16 24.998 -2.987 0.224 1.00 0.00 C ATOM 251 CG LYS A 16 25.319 -3.859 1.443 1.00 0.00 C ATOM 252 CD LYS A 16 24.411 -3.464 2.620 1.00 0.00 C ATOM 253 CE LYS A 16 25.204 -3.491 3.929 1.00 0.00 C ATOM 254 NZ LYS A 16 25.986 -4.755 4.005 1.00 0.00 N1+ ATOM 0 H LYS A 16 23.942 -1.015 1.302 1.00 0.00 H new ATOM 0 HA LYS A 16 26.679 -1.775 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 16 23.921 -2.839 0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 16 25.318 -3.490 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 16 25.174 -4.911 1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 16 26.366 -3.738 1.723 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.001 -2.468 2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.566 -4.150 2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.873 -2.632 3.980 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.526 -3.418 4.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.058 -5.060 4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.508 -5.493 3.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.940 -4.597 3.622 1.00 0.00 H new ATOM 268 N LYS A 17 25.076 -0.058 -1.381 1.00 0.00 N ATOM 269 CA LYS A 17 25.150 0.576 -2.693 1.00 0.00 C ATOM 270 C LYS A 17 26.344 1.517 -2.814 1.00 0.00 C ATOM 271 O LYS A 17 27.073 1.465 -3.806 1.00 0.00 O ATOM 272 CB LYS A 17 23.861 1.364 -2.942 1.00 0.00 C ATOM 273 CG LYS A 17 23.661 1.592 -4.447 1.00 0.00 C ATOM 274 CD LYS A 17 24.414 2.851 -4.904 1.00 0.00 C ATOM 275 CE LYS A 17 23.807 4.097 -4.250 1.00 0.00 C ATOM 276 NZ LYS A 17 22.324 4.070 -4.409 1.00 0.00 N1+ ATOM 0 H LYS A 17 24.343 0.308 -0.774 1.00 0.00 H new ATOM 0 HA LYS A 17 25.274 -0.212 -3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 17 23.009 0.821 -2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 17 23.906 2.322 -2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 17 24.018 0.725 -5.003 1.00 0.00 H new ATOM 0 HG3 LYS A 17 22.599 1.696 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 17 25.468 2.769 -4.639 1.00 0.00 H new ATOM 0 HD3 LYS A 17 24.364 2.940 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 17 24.069 4.130 -3.193 1.00 0.00 H new ATOM 0 HE3 LYS A 17 24.216 4.997 -4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.953 5.041 -4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 22.081 3.644 -5.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.903 3.506 -3.643 1.00 0.00 H new ATOM 290 N ILE A 18 26.537 2.389 -1.830 1.00 0.00 N ATOM 291 CA ILE A 18 27.644 3.342 -1.890 1.00 0.00 C ATOM 292 C ILE A 18 28.978 2.668 -1.594 1.00 0.00 C ATOM 293 O ILE A 18 30.036 3.271 -1.783 1.00 0.00 O ATOM 294 CB ILE A 18 27.411 4.511 -0.917 1.00 0.00 C ATOM 295 CG1 ILE A 18 27.710 4.079 0.531 1.00 0.00 C ATOM 296 CG2 ILE A 18 25.954 4.978 -1.033 1.00 0.00 C ATOM 297 CD1 ILE A 18 26.407 3.782 1.275 1.00 0.00 C ATOM 0 H ILE A 18 25.955 2.458 -0.995 1.00 0.00 H new ATOM 0 HA ILE A 18 27.683 3.734 -2.906 1.00 0.00 H new ATOM 0 HB ILE A 18 28.083 5.330 -1.175 1.00 0.00 H new ATOM 0 HG12 ILE A 18 28.346 3.194 0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 18 28.260 4.866 1.047 1.00 0.00 H new ATOM 0 HG21 ILE A 18 25.782 5.807 -0.346 1.00 0.00 H new ATOM 0 HG22 ILE A 18 25.757 5.306 -2.054 1.00 0.00 H new ATOM 0 HG23 ILE A 18 25.287 4.154 -0.782 1.00 0.00 H new ATOM 0 HD11 ILE A 18 26.633 3.478 2.297 1.00 0.00 H new ATOM 0 HD12 ILE A 18 25.785 4.677 1.292 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.873 2.979 0.767 1.00 0.00 H new ATOM 309 N LEU A 19 28.925 1.426 -1.131 1.00 0.00 N ATOM 310 CA LEU A 19 30.141 0.690 -0.809 1.00 0.00 C ATOM 311 C LEU A 19 29.893 -0.809 -0.934 1.00 0.00 C ATOM 312 O LEU A 19 29.377 -1.436 -0.004 1.00 0.00 O ATOM 313 CB LEU A 19 30.585 1.028 0.619 1.00 0.00 C ATOM 314 CG LEU A 19 31.850 1.887 0.583 1.00 0.00 C ATOM 315 CD1 LEU A 19 32.048 2.557 1.942 1.00 0.00 C ATOM 316 CD2 LEU A 19 33.066 1.008 0.265 1.00 0.00 C ATOM 0 H LEU A 19 28.060 0.910 -0.971 1.00 0.00 H new ATOM 0 HA LEU A 19 30.927 0.977 -1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.789 1.560 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.774 0.111 1.177 1.00 0.00 H new ATOM 0 HG LEU A 19 31.746 2.649 -0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.949 3.170 1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 19 31.187 3.187 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 19 32.149 1.793 2.713 1.00 0.00 H new ATOM 0 HD21 LEU A 19 33.964 1.625 0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 19 33.172 0.242 1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.927 0.531 -0.705 1.00 0.00 H new HETATM 328 N NH2 A 20 30.207 -1.423 -2.038 1.00 0.00 N TER 331 NH2 A 20