USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 175 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 Single : A 1 ARG N :NH3+ -143:sc= 0.0567 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.019) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.53! C(o=-3.5!,f=-2!) USER MOD Single : A 9 ASN : amide:sc= -1.17 X(o=-1.2,f=-1.2) USER MOD Single : A 12 MET CE :methyl -126:sc= -5.05! (180deg=-9.14!) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -2.35 (180deg=-3.59!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.944 15.849 -2.869 1.00 0.00 N ATOM 2 CA ARG A 1 3.518 14.909 -3.946 1.00 0.00 C ATOM 3 C ARG A 1 2.908 13.651 -3.344 1.00 0.00 C ATOM 4 O ARG A 1 2.579 13.605 -2.174 1.00 0.00 O ATOM 5 CB ARG A 1 4.796 14.577 -4.718 1.00 0.00 C ATOM 6 CG ARG A 1 4.453 14.322 -6.185 1.00 0.00 C ATOM 7 CD ARG A 1 5.621 14.761 -7.058 1.00 0.00 C ATOM 8 NE ARG A 1 6.599 13.640 -6.987 1.00 0.00 N ATOM 9 CZ ARG A 1 7.862 13.859 -7.226 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.222 14.479 -8.317 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.766 13.457 -6.375 1.00 0.00 N ATOM 0 H1 ARG A 1 3.762 16.828 -3.170 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.408 15.648 -2.001 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.960 15.727 -2.684 1.00 0.00 H new ATOM 0 HA ARG A 1 2.757 15.345 -4.593 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.506 15.400 -4.637 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.276 13.698 -4.287 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.243 13.264 -6.343 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.552 14.870 -6.460 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.301 14.941 -8.084 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.059 15.690 -6.693 1.00 0.00 H new ATOM 0 HE ARG A 1 6.281 12.700 -6.751 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.515 14.792 -8.982 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.210 14.650 -8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.485 12.972 -5.523 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.754 13.628 -6.562 1.00 0.00 H new ATOM 27 N GLN A 2 2.715 12.645 -4.147 1.00 0.00 N ATOM 28 CA GLN A 2 2.083 11.408 -3.646 1.00 0.00 C ATOM 29 C GLN A 2 2.923 10.176 -3.961 1.00 0.00 C ATOM 30 O GLN A 2 4.112 10.248 -4.197 1.00 0.00 O ATOM 31 CB GLN A 2 0.765 11.360 -4.406 1.00 0.00 C ATOM 32 CG GLN A 2 -0.035 12.624 -4.101 1.00 0.00 C ATOM 33 CD GLN A 2 -0.589 12.532 -2.686 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.381 13.412 -1.875 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.293 11.489 -2.354 1.00 0.00 N ATOM 0 H GLN A 2 2.971 12.632 -5.134 1.00 0.00 H new ATOM 0 HA GLN A 2 1.966 11.410 -2.562 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.951 11.283 -5.477 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.196 10.476 -4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.600 13.504 -4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.849 12.736 -4.817 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.466 10.752 -3.037 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.672 11.409 -1.410 1.00 0.00 H new ATOM 44 N ILE A 3 2.288 9.047 -3.926 1.00 0.00 N ATOM 45 CA ILE A 3 2.960 7.750 -4.175 1.00 0.00 C ATOM 46 C ILE A 3 3.916 7.415 -3.014 1.00 0.00 C ATOM 47 O ILE A 3 4.980 6.862 -3.201 1.00 0.00 O ATOM 48 CB ILE A 3 3.692 7.835 -5.522 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.696 7.542 -6.648 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.793 6.768 -5.586 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.398 8.311 -6.418 1.00 0.00 C ATOM 0 H ILE A 3 1.291 8.967 -3.727 1.00 0.00 H new ATOM 0 HA ILE A 3 2.230 6.942 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 3 4.125 8.830 -5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.129 7.823 -7.608 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.490 6.472 -6.692 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.308 6.834 -6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.506 6.932 -4.778 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.348 5.779 -5.481 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.699 8.094 -7.225 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.960 8.009 -5.467 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.608 9.380 -6.397 1.00 0.00 H new ATOM 63 N LYS A 4 3.521 7.695 -1.804 1.00 0.00 N ATOM 64 CA LYS A 4 4.395 7.327 -0.650 1.00 0.00 C ATOM 65 C LYS A 4 3.643 6.302 0.179 1.00 0.00 C ATOM 66 O LYS A 4 4.152 5.260 0.542 1.00 0.00 O ATOM 67 CB LYS A 4 4.663 8.588 0.186 1.00 0.00 C ATOM 68 CG LYS A 4 3.873 9.768 -0.345 1.00 0.00 C ATOM 69 CD LYS A 4 4.614 10.323 -1.550 1.00 0.00 C ATOM 70 CE LYS A 4 5.844 11.063 -1.048 1.00 0.00 C ATOM 71 NZ LYS A 4 6.690 11.281 -2.255 1.00 0.00 N ATOM 0 H LYS A 4 2.644 8.156 -1.563 1.00 0.00 H new ATOM 0 HA LYS A 4 5.347 6.915 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.394 8.404 1.226 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.728 8.821 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.867 9.458 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.768 10.533 0.424 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.904 9.516 -2.224 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.970 10.996 -2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.571 12.010 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.375 10.479 -0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.557 11.787 -1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.941 10.363 -2.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.163 11.846 -2.951 1.00 0.00 H new ATOM 85 N ILE A 5 2.409 6.605 0.451 1.00 0.00 N ATOM 86 CA ILE A 5 1.551 5.687 1.227 1.00 0.00 C ATOM 87 C ILE A 5 0.302 5.338 0.411 1.00 0.00 C ATOM 88 O ILE A 5 -0.447 4.449 0.751 1.00 0.00 O ATOM 89 CB ILE A 5 1.184 6.471 2.485 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.466 7.771 2.100 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.452 6.805 3.274 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.962 7.452 1.653 1.00 0.00 C ATOM 0 H ILE A 5 1.953 7.470 0.160 1.00 0.00 H new ATOM 0 HA ILE A 5 2.043 4.745 1.470 1.00 0.00 H new ATOM 0 HB ILE A 5 0.522 5.863 3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.449 8.454 2.949 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.006 8.273 1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.186 7.364 4.171 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.957 5.882 3.559 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.118 7.407 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.472 8.375 1.379 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.933 6.784 0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.499 6.969 2.469 1.00 0.00 H new ATOM 104 N TRP A 6 0.085 6.049 -0.658 1.00 0.00 N ATOM 105 CA TRP A 6 -1.081 5.830 -1.537 1.00 0.00 C ATOM 106 C TRP A 6 -1.380 4.348 -1.749 1.00 0.00 C ATOM 107 O TRP A 6 -1.988 3.703 -0.921 1.00 0.00 O ATOM 108 CB TRP A 6 -0.626 6.502 -2.841 1.00 0.00 C ATOM 109 CG TRP A 6 0.641 5.855 -3.357 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.798 5.629 -2.672 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.864 5.328 -4.684 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.713 5.040 -3.528 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.174 4.823 -4.777 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.047 5.260 -5.795 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.654 4.267 -5.955 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.511 4.692 -6.994 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.822 4.197 -7.073 1.00 0.00 C ATOM 0 H TRP A 6 0.699 6.804 -0.965 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.008 6.231 -1.128 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.413 6.424 -3.591 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.455 7.565 -2.669 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.972 5.870 -1.634 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.668 4.797 -3.266 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.960 5.648 -5.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.665 3.891 -6.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.141 4.637 -7.854 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.185 3.764 -7.994 1.00 0.00 H new ATOM 128 N PHE A 7 -0.953 3.804 -2.848 1.00 0.00 N ATOM 129 CA PHE A 7 -1.188 2.381 -3.120 1.00 0.00 C ATOM 130 C PHE A 7 -0.625 1.545 -1.970 1.00 0.00 C ATOM 131 O PHE A 7 -0.917 0.383 -1.847 1.00 0.00 O ATOM 132 CB PHE A 7 -0.496 2.152 -4.468 1.00 0.00 C ATOM 133 CG PHE A 7 1.002 2.019 -4.347 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.689 2.520 -3.239 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.705 1.395 -5.379 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.074 2.397 -3.169 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.091 1.269 -5.310 1.00 0.00 C ATOM 138 CZ PHE A 7 3.778 1.771 -4.204 1.00 0.00 C ATOM 0 H PHE A 7 -0.442 4.302 -3.578 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.236 2.089 -3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.899 1.250 -4.928 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.729 2.982 -5.135 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.147 3.002 -2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.172 1.008 -6.235 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.607 2.786 -2.314 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.632 0.785 -6.110 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.852 1.677 -4.147 1.00 0.00 H new ATOM 148 N GLN A 8 0.131 2.162 -1.087 1.00 0.00 N ATOM 149 CA GLN A 8 0.639 1.440 0.092 1.00 0.00 C ATOM 150 C GLN A 8 -0.571 1.209 0.978 1.00 0.00 C ATOM 151 O GLN A 8 -0.725 0.181 1.606 1.00 0.00 O ATOM 152 CB GLN A 8 1.645 2.392 0.735 1.00 0.00 C ATOM 153 CG GLN A 8 1.392 2.484 2.233 1.00 0.00 C ATOM 154 CD GLN A 8 1.673 1.139 2.904 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.760 0.605 2.796 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.727 0.568 3.599 1.00 0.00 N ATOM 0 H GLN A 8 0.411 3.141 -1.147 1.00 0.00 H new ATOM 0 HA GLN A 8 1.120 0.483 -0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.660 2.040 0.550 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.563 3.380 0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.027 3.255 2.669 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.359 2.781 2.416 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.184 1.019 3.688 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.899 -0.329 4.054 1.00 0.00 H new ATOM 165 N ASN A 9 -1.459 2.169 0.985 1.00 0.00 N ATOM 166 CA ASN A 9 -2.704 2.018 1.786 1.00 0.00 C ATOM 167 C ASN A 9 -3.620 1.042 1.070 1.00 0.00 C ATOM 168 O ASN A 9 -4.432 0.371 1.664 1.00 0.00 O ATOM 169 CB ASN A 9 -3.320 3.406 1.857 1.00 0.00 C ATOM 170 CG ASN A 9 -2.732 4.181 3.031 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.423 4.495 3.979 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.476 4.504 3.005 1.00 0.00 N ATOM 0 H ASN A 9 -1.374 3.047 0.472 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.525 1.631 2.789 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.134 3.943 0.927 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.401 3.327 1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.067 5.023 3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.898 4.239 2.208 1.00 0.00 H new ATOM 179 N ARG A 10 -3.442 0.927 -0.201 1.00 0.00 N ATOM 180 CA ARG A 10 -4.218 -0.054 -0.991 1.00 0.00 C ATOM 181 C ARG A 10 -3.383 -1.335 -0.996 1.00 0.00 C ATOM 182 O ARG A 10 -3.841 -2.414 -1.313 1.00 0.00 O ATOM 183 CB ARG A 10 -4.323 0.609 -2.365 1.00 0.00 C ATOM 184 CG ARG A 10 -3.365 -0.042 -3.373 1.00 0.00 C ATOM 185 CD ARG A 10 -3.483 0.675 -4.718 1.00 0.00 C ATOM 186 NE ARG A 10 -4.729 0.138 -5.333 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.880 0.163 -6.629 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.921 1.304 -7.259 1.00 0.00 N ATOM 189 NH2 ARG A 10 -4.991 -0.955 -7.295 1.00 0.00 N ATOM 0 H ARG A 10 -2.778 1.482 -0.741 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.212 -0.311 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.347 0.532 -2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.095 1.671 -2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.340 0.014 -3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.604 -1.099 -3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.542 1.755 -4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.615 0.478 -5.348 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.464 -0.249 -4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.835 2.177 -6.739 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.039 1.323 -8.272 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.960 -1.847 -6.802 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.109 -0.936 -8.308 1.00 0.00 H new ATOM 203 N ARG A 11 -2.147 -1.184 -0.593 1.00 0.00 N ATOM 204 CA ARG A 11 -1.209 -2.322 -0.493 1.00 0.00 C ATOM 205 C ARG A 11 -1.438 -2.997 0.834 1.00 0.00 C ATOM 206 O ARG A 11 -1.524 -4.201 0.931 1.00 0.00 O ATOM 207 CB ARG A 11 0.178 -1.676 -0.503 1.00 0.00 C ATOM 208 CG ARG A 11 1.129 -2.482 -1.378 1.00 0.00 C ATOM 209 CD ARG A 11 2.565 -2.069 -1.076 1.00 0.00 C ATOM 210 NE ARG A 11 2.718 -0.749 -1.747 1.00 0.00 N ATOM 211 CZ ARG A 11 3.910 -0.283 -2.004 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.562 -0.700 -3.055 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.453 0.598 -1.208 1.00 0.00 N ATOM 0 H ARG A 11 -1.745 -0.286 -0.323 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.327 -3.057 -1.290 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.108 -0.654 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.568 -1.619 0.513 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.998 -3.548 -1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.904 -2.313 -2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.739 -1.992 -0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.278 -2.797 -1.463 1.00 0.00 H new ATOM 0 HE ARG A 11 1.892 -0.209 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.140 -1.390 -3.676 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.493 -0.335 -3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.946 0.923 -0.385 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.384 0.962 -1.409 1.00 0.00 H new ATOM 227 N MET A 12 -1.557 -2.211 1.867 1.00 0.00 N ATOM 228 CA MET A 12 -1.802 -2.787 3.202 1.00 0.00 C ATOM 229 C MET A 12 -3.010 -3.723 3.109 1.00 0.00 C ATOM 230 O MET A 12 -3.133 -4.699 3.821 1.00 0.00 O ATOM 231 CB MET A 12 -2.073 -1.587 4.100 1.00 0.00 C ATOM 232 CG MET A 12 -3.430 -1.011 3.768 1.00 0.00 C ATOM 233 SD MET A 12 -3.712 0.478 4.762 1.00 0.00 S ATOM 234 CE MET A 12 -5.404 0.823 4.221 1.00 0.00 C ATOM 0 H MET A 12 -1.494 -1.193 1.836 1.00 0.00 H new ATOM 0 HA MET A 12 -0.972 -3.375 3.593 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.039 -1.887 5.147 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.300 -0.831 3.960 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.485 -0.769 2.707 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.208 -1.747 3.967 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.466 1.847 3.852 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.679 0.132 3.424 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.087 0.698 5.061 1.00 0.00 H new ATOM 244 N LYS A 13 -3.881 -3.413 2.193 1.00 0.00 N ATOM 245 CA LYS A 13 -5.098 -4.244 1.954 1.00 0.00 C ATOM 246 C LYS A 13 -4.737 -5.455 1.098 1.00 0.00 C ATOM 247 O LYS A 13 -5.404 -5.752 0.125 1.00 0.00 O ATOM 248 CB LYS A 13 -6.027 -3.324 1.174 1.00 0.00 C ATOM 249 CG LYS A 13 -6.138 -2.010 1.920 1.00 0.00 C ATOM 250 CD LYS A 13 -6.532 -2.275 3.380 1.00 0.00 C ATOM 251 CE LYS A 13 -7.936 -2.862 3.432 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.752 -4.336 3.557 1.00 0.00 N ATOM 0 H LYS A 13 -3.801 -2.599 1.584 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.544 -4.615 2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.639 -3.158 0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.010 -3.782 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.188 -1.477 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.882 -1.372 1.443 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.822 -2.963 3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.493 -1.348 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.496 -2.464 4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.498 -2.612 2.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.604 -4.758 3.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.592 -4.747 2.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.931 -4.533 4.165 1.00 0.00 H new ATOM 266 N TRP A 14 -3.661 -6.123 1.408 1.00 0.00 N ATOM 267 CA TRP A 14 -3.239 -7.254 0.568 1.00 0.00 C ATOM 268 C TRP A 14 -3.366 -8.605 1.263 1.00 0.00 C ATOM 269 O TRP A 14 -4.060 -8.772 2.246 1.00 0.00 O ATOM 270 CB TRP A 14 -1.779 -6.953 0.298 1.00 0.00 C ATOM 271 CG TRP A 14 -1.626 -6.580 -1.097 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.991 -5.432 -1.655 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.073 -7.394 -2.101 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.659 -5.486 -3.009 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.080 -6.712 -3.322 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.567 -8.666 -2.027 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.572 -7.315 -4.475 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.060 -9.291 -3.156 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.058 -8.619 -4.392 1.00 0.00 C ATOM 0 H TRP A 14 -3.062 -5.927 2.210 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.862 -7.340 -0.323 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.435 -6.145 0.944 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.166 -7.825 0.524 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.462 -4.602 -1.150 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.819 -4.732 -3.677 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.563 -9.186 -1.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.575 -6.786 -5.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.334 -10.294 -3.087 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.337 -9.104 -5.273 1.00 0.00 H new ATOM 290 N LYS A 15 -2.683 -9.572 0.716 1.00 0.00 N ATOM 291 CA LYS A 15 -2.710 -10.950 1.264 1.00 0.00 C ATOM 292 C LYS A 15 -1.283 -11.401 1.607 1.00 0.00 C ATOM 293 O LYS A 15 -1.076 -12.461 2.164 1.00 0.00 O ATOM 294 CB LYS A 15 -3.296 -11.841 0.149 1.00 0.00 C ATOM 295 CG LYS A 15 -3.189 -11.162 -1.227 1.00 0.00 C ATOM 296 CD LYS A 15 -4.205 -10.015 -1.329 1.00 0.00 C ATOM 297 CE LYS A 15 -5.303 -10.383 -2.330 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.447 -9.185 -3.203 1.00 0.00 N ATOM 0 H LYS A 15 -2.094 -9.458 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.305 -11.011 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.768 -12.794 0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.341 -12.060 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.179 -10.778 -1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.371 -11.891 -2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.643 -9.817 -0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.704 -9.100 -1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.028 -11.264 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.239 -10.615 -1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.183 -9.362 -3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.715 -8.364 -2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.543 -8.992 -3.679 1.00 0.00 H new ATOM 312 N LYS A 16 -0.296 -10.602 1.269 1.00 0.00 N ATOM 313 CA LYS A 16 1.120 -10.976 1.562 1.00 0.00 C ATOM 314 C LYS A 16 1.273 -11.414 3.024 1.00 0.00 C ATOM 315 O LYS A 16 0.405 -11.081 3.815 1.00 0.00 O ATOM 316 CB LYS A 16 1.929 -9.702 1.298 1.00 0.00 C ATOM 317 CG LYS A 16 2.762 -9.879 0.023 1.00 0.00 C ATOM 318 CD LYS A 16 2.268 -8.918 -1.063 1.00 0.00 C ATOM 319 CE LYS A 16 3.384 -7.936 -1.426 1.00 0.00 C ATOM 320 NZ LYS A 16 4.260 -8.684 -2.370 1.00 0.00 N ATOM 321 OXT LYS A 16 2.255 -12.071 3.325 1.00 0.00 O ATOM 0 H LYS A 16 -0.415 -9.704 0.801 1.00 0.00 H new ATOM 0 HA LYS A 16 1.456 -11.812 0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.259 -8.849 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.582 -9.491 2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.814 -9.690 0.237 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.689 -10.908 -0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.961 -9.478 -1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.392 -8.374 -0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.982 -7.035 -1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.936 -7.620 -0.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.051 -8.076 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.633 -9.533 -1.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.709 -8.966 -3.206 1.00 0.00 H new TER 335 LYS A 16