USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 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 ASP N :NH3+ -163:sc= 0 (180deg=-0.326) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0974 K(o=-0.097,f=-1.6!) USER MOD Single : A 13 MET CE :methyl -164:sc= 0 (180deg=-0.525) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.230 -7.442 -0.435 1.00 55.52 N ATOM 2 CA ASP A 1 7.348 -6.226 -1.232 1.00 45.10 C ATOM 3 C ASP A 1 6.067 -5.401 -1.160 1.00 21.40 C ATOM 4 O ASP A 1 4.971 -5.949 -1.040 1.00 51.15 O ATOM 5 CB ASP A 1 7.665 -6.574 -2.687 1.00 51.45 C ATOM 6 CG ASP A 1 8.813 -7.556 -2.812 1.00 11.23 C ATOM 7 OD1 ASP A 1 9.960 -7.170 -2.504 1.00 44.12 O ATOM 8 OD2 ASP A 1 8.564 -8.711 -3.216 1.00 10.24 O ATOM 0 H1 ASP A 1 8.177 -7.836 -0.260 1.00 55.52 H new ATOM 0 H2 ASP A 1 6.775 -7.219 0.473 1.00 55.52 H new ATOM 0 H3 ASP A 1 6.654 -8.139 -0.949 1.00 55.52 H new ATOM 0 HA ASP A 1 8.164 -5.631 -0.823 1.00 45.10 H new ATOM 0 HB2 ASP A 1 6.777 -6.996 -3.158 1.00 51.45 H new ATOM 0 HB3 ASP A 1 7.911 -5.662 -3.230 1.00 51.45 H new ATOM 13 N ARG A 2 6.213 -4.082 -1.232 1.00 63.45 N ATOM 14 CA ARG A 2 5.068 -3.182 -1.173 1.00 71.41 C ATOM 15 C ARG A 2 4.915 -2.410 -2.480 1.00 61.02 C ATOM 16 O ARG A 2 3.815 -1.989 -2.838 1.00 23.21 O ATOM 17 CB ARG A 2 5.220 -2.205 -0.006 1.00 30.42 C ATOM 18 CG ARG A 2 4.880 -2.813 1.345 1.00 21.13 C ATOM 19 CD ARG A 2 5.617 -2.109 2.474 1.00 63.40 C ATOM 20 NE ARG A 2 4.860 -0.978 3.001 1.00 55.42 N ATOM 21 CZ ARG A 2 5.140 -0.377 4.152 1.00 30.52 C ATOM 22 NH1 ARG A 2 6.156 -0.799 4.893 1.00 53.20 N ATOM 23 NH2 ARG A 2 4.404 0.647 4.564 1.00 30.34 N ATOM 0 H ARG A 2 7.113 -3.613 -1.331 1.00 63.45 H new ATOM 0 HA ARG A 2 4.172 -3.784 -1.020 1.00 71.41 H new ATOM 0 HB2 ARG A 2 6.246 -1.838 0.018 1.00 30.42 H new ATOM 0 HB3 ARG A 2 4.577 -1.342 -0.179 1.00 30.42 H new ATOM 0 HG2 ARG A 2 3.805 -2.748 1.514 1.00 21.13 H new ATOM 0 HG3 ARG A 2 5.139 -3.872 1.344 1.00 21.13 H new ATOM 0 HD2 ARG A 2 5.813 -2.819 3.277 1.00 63.40 H new ATOM 0 HD3 ARG A 2 6.585 -1.761 2.113 1.00 63.40 H new ATOM 0 HE ARG A 2 4.072 -0.630 2.455 1.00 55.42 H new ATOM 0 HH11 ARG A 2 6.724 -1.586 4.579 1.00 53.20 H new ATOM 0 HH12 ARG A 2 6.370 -0.336 5.777 1.00 53.20 H new ATOM 0 HH21 ARG A 2 3.622 0.974 3.997 1.00 30.34 H new ATOM 0 HH22 ARG A 2 4.620 1.107 5.448 1.00 30.34 H new ATOM 37 N GLN A 3 6.026 -2.228 -3.187 1.00 53.22 N ATOM 38 CA GLN A 3 6.015 -1.505 -4.454 1.00 34.15 C ATOM 39 C GLN A 3 4.957 -2.072 -5.395 1.00 14.25 C ATOM 40 O GLN A 3 4.114 -1.337 -5.910 1.00 74.34 O ATOM 41 CB GLN A 3 7.392 -1.573 -5.116 1.00 12.33 C ATOM 42 CG GLN A 3 7.659 -0.430 -6.083 1.00 32.45 C ATOM 43 CD GLN A 3 9.123 -0.041 -6.136 1.00 30.11 C ATOM 44 OE1 GLN A 3 9.683 0.451 -5.156 1.00 34.03 O ATOM 45 NE2 GLN A 3 9.753 -0.260 -7.284 1.00 75.24 N ATOM 0 H GLN A 3 6.944 -2.571 -2.905 1.00 53.22 H new ATOM 0 HA GLN A 3 5.770 -0.463 -4.247 1.00 34.15 H new ATOM 0 HB2 GLN A 3 8.159 -1.569 -4.341 1.00 12.33 H new ATOM 0 HB3 GLN A 3 7.483 -2.519 -5.650 1.00 12.33 H new ATOM 0 HG2 GLN A 3 7.327 -0.718 -7.081 1.00 32.45 H new ATOM 0 HG3 GLN A 3 7.067 0.436 -5.788 1.00 32.45 H new ATOM 0 HE21 GLN A 3 9.251 -0.670 -8.071 1.00 75.24 H new ATOM 0 HE22 GLN A 3 10.739 -0.018 -7.379 1.00 75.24 H new ATOM 54 N ILE A 4 5.007 -3.381 -5.614 1.00 21.45 N ATOM 55 CA ILE A 4 4.052 -4.046 -6.492 1.00 4.11 C ATOM 56 C ILE A 4 2.756 -4.365 -5.754 1.00 45.23 C ATOM 57 O ILE A 4 1.691 -4.466 -6.363 1.00 0.30 O ATOM 58 CB ILE A 4 4.634 -5.349 -7.072 1.00 53.21 C ATOM 59 CG1 ILE A 4 5.038 -6.299 -5.944 1.00 24.44 C ATOM 60 CG2 ILE A 4 5.825 -5.044 -7.968 1.00 73.44 C ATOM 61 CD1 ILE A 4 5.384 -7.692 -6.422 1.00 33.44 C ATOM 0 H ILE A 4 5.699 -4.003 -5.195 1.00 21.45 H new ATOM 0 HA ILE A 4 3.841 -3.356 -7.309 1.00 4.11 H new ATOM 0 HB ILE A 4 3.867 -5.836 -7.674 1.00 53.21 H new ATOM 0 HG12 ILE A 4 5.896 -5.881 -5.417 1.00 24.44 H new ATOM 0 HG13 ILE A 4 4.222 -6.363 -5.224 1.00 24.44 H new ATOM 0 HG21 ILE A 4 6.225 -5.975 -8.370 1.00 73.44 H new ATOM 0 HG22 ILE A 4 5.508 -4.401 -8.789 1.00 73.44 H new ATOM 0 HG23 ILE A 4 6.597 -4.538 -7.388 1.00 73.44 H new ATOM 0 HD11 ILE A 4 5.661 -8.311 -5.569 1.00 33.44 H new ATOM 0 HD12 ILE A 4 4.521 -8.130 -6.923 1.00 33.44 H new ATOM 0 HD13 ILE A 4 6.220 -7.640 -7.119 1.00 33.44 H new ATOM 73 N LYS A 5 2.854 -4.521 -4.438 1.00 42.04 N ATOM 74 CA LYS A 5 1.690 -4.825 -3.615 1.00 70.30 C ATOM 75 C LYS A 5 1.147 -3.563 -2.953 1.00 52.00 C ATOM 76 O LYS A 5 1.394 -3.315 -1.773 1.00 1.35 O ATOM 77 CB LYS A 5 2.052 -5.859 -2.546 1.00 73.23 C ATOM 78 CG LYS A 5 1.620 -7.273 -2.897 1.00 2.33 C ATOM 79 CD LYS A 5 2.437 -7.836 -4.047 1.00 64.12 C ATOM 80 CE LYS A 5 2.057 -9.278 -4.348 1.00 14.32 C ATOM 81 NZ LYS A 5 3.225 -10.195 -4.237 1.00 13.41 N ATOM 0 H LYS A 5 3.728 -4.442 -3.919 1.00 42.04 H new ATOM 0 HA LYS A 5 0.916 -5.236 -4.263 1.00 70.30 H new ATOM 0 HB2 LYS A 5 3.131 -5.846 -2.390 1.00 73.23 H new ATOM 0 HB3 LYS A 5 1.590 -5.570 -1.602 1.00 73.23 H new ATOM 0 HG2 LYS A 5 1.729 -7.915 -2.023 1.00 2.33 H new ATOM 0 HG3 LYS A 5 0.563 -7.276 -3.165 1.00 2.33 H new ATOM 0 HD2 LYS A 5 2.284 -7.225 -4.937 1.00 64.12 H new ATOM 0 HD3 LYS A 5 3.498 -7.782 -3.802 1.00 64.12 H new ATOM 0 HE2 LYS A 5 1.276 -9.599 -3.658 1.00 14.32 H new ATOM 0 HE3 LYS A 5 1.640 -9.341 -5.353 1.00 14.32 H new ATOM 0 HZ1 LYS A 5 2.924 -11.168 -4.450 1.00 13.41 H new ATOM 0 HZ2 LYS A 5 3.960 -9.904 -4.913 1.00 13.41 H new ATOM 0 HZ3 LYS A 5 3.608 -10.154 -3.271 1.00 13.41 H new ATOM 95 N ILE A 6 0.405 -2.770 -3.720 1.00 25.53 N ATOM 96 CA ILE A 6 -0.174 -1.536 -3.206 1.00 13.22 C ATOM 97 C ILE A 6 -1.688 -1.655 -3.067 1.00 72.40 C ATOM 98 O ILE A 6 -2.285 -1.083 -2.155 1.00 30.41 O ATOM 99 CB ILE A 6 0.153 -0.338 -4.117 1.00 23.11 C ATOM 100 CG1 ILE A 6 -0.022 -0.725 -5.587 1.00 12.41 C ATOM 101 CG2 ILE A 6 1.570 0.152 -3.858 1.00 41.30 C ATOM 102 CD1 ILE A 6 1.231 -1.292 -6.216 1.00 51.13 C ATOM 0 H ILE A 6 0.191 -2.961 -4.699 1.00 25.53 H new ATOM 0 HA ILE A 6 0.267 -1.366 -2.224 1.00 13.22 H new ATOM 0 HB ILE A 6 -0.539 0.473 -3.889 1.00 23.11 H new ATOM 0 HG12 ILE A 6 -0.824 -1.459 -5.668 1.00 12.41 H new ATOM 0 HG13 ILE A 6 -0.336 0.153 -6.151 1.00 12.41 H new ATOM 0 HG21 ILE A 6 1.787 0.999 -4.509 1.00 41.30 H new ATOM 0 HG22 ILE A 6 1.663 0.461 -2.817 1.00 41.30 H new ATOM 0 HG23 ILE A 6 2.276 -0.653 -4.062 1.00 41.30 H new ATOM 0 HD11 ILE A 6 1.033 -1.544 -7.258 1.00 51.13 H new ATOM 0 HD12 ILE A 6 2.030 -0.552 -6.167 1.00 51.13 H new ATOM 0 HD13 ILE A 6 1.535 -2.189 -5.677 1.00 51.13 H new ATOM 114 N TRP A 7 -2.302 -2.403 -3.976 1.00 75.43 N ATOM 115 CA TRP A 7 -3.748 -2.600 -3.954 1.00 44.03 C ATOM 116 C TRP A 7 -4.123 -3.782 -3.067 1.00 3.31 C ATOM 117 O TRP A 7 -5.038 -3.690 -2.249 1.00 74.20 O ATOM 118 CB TRP A 7 -4.274 -2.824 -5.373 1.00 31.12 C ATOM 119 CG TRP A 7 -5.741 -2.549 -5.512 1.00 62.03 C ATOM 120 CD1 TRP A 7 -6.318 -1.464 -6.108 1.00 32.11 C ATOM 121 CD2 TRP A 7 -6.815 -3.372 -5.045 1.00 72.02 C ATOM 122 NE1 TRP A 7 -7.687 -1.563 -6.039 1.00 60.10 N ATOM 123 CE2 TRP A 7 -8.017 -2.725 -5.393 1.00 12.23 C ATOM 124 CE3 TRP A 7 -6.879 -4.593 -4.369 1.00 71.32 C ATOM 125 CZ2 TRP A 7 -9.266 -3.259 -5.085 1.00 44.21 C ATOM 126 CZ3 TRP A 7 -8.119 -5.122 -4.064 1.00 40.23 C ATOM 127 CH2 TRP A 7 -9.299 -4.456 -4.423 1.00 5.23 C ATOM 0 H TRP A 7 -1.822 -2.883 -4.737 1.00 75.43 H new ATOM 0 HA TRP A 7 -4.206 -1.701 -3.542 1.00 44.03 H new ATOM 0 HB2 TRP A 7 -3.724 -2.183 -6.062 1.00 31.12 H new ATOM 0 HB3 TRP A 7 -4.075 -3.854 -5.668 1.00 31.12 H new ATOM 0 HD1 TRP A 7 -5.778 -0.648 -6.566 1.00 32.11 H new ATOM 0 HE1 TRP A 7 -8.350 -0.882 -6.409 1.00 60.10 H new ATOM 0 HE3 TRP A 7 -5.975 -5.114 -4.090 1.00 71.32 H new ATOM 0 HZ2 TRP A 7 -10.176 -2.746 -5.359 1.00 44.21 H new ATOM 0 HZ3 TRP A 7 -8.180 -6.065 -3.540 1.00 40.23 H new ATOM 0 HH2 TRP A 7 -10.253 -4.896 -4.172 1.00 5.23 H new ATOM 138 N PHE A 8 -3.410 -4.891 -3.233 1.00 41.22 N ATOM 139 CA PHE A 8 -3.669 -6.091 -2.447 1.00 73.30 C ATOM 140 C PHE A 8 -3.058 -5.972 -1.054 1.00 40.20 C ATOM 141 O PHE A 8 -3.214 -6.862 -0.219 1.00 30.02 O ATOM 142 CB PHE A 8 -3.108 -7.324 -3.159 1.00 4.13 C ATOM 143 CG PHE A 8 -4.165 -8.294 -3.601 1.00 71.51 C ATOM 144 CD1 PHE A 8 -4.136 -9.613 -3.176 1.00 2.21 C ATOM 145 CD2 PHE A 8 -5.188 -7.888 -4.443 1.00 33.53 C ATOM 146 CE1 PHE A 8 -5.108 -10.508 -3.581 1.00 24.52 C ATOM 147 CE2 PHE A 8 -6.163 -8.779 -4.850 1.00 60.45 C ATOM 148 CZ PHE A 8 -6.122 -10.091 -4.420 1.00 61.31 C ATOM 0 H PHE A 8 -2.648 -4.983 -3.905 1.00 41.22 H new ATOM 0 HA PHE A 8 -4.748 -6.200 -2.342 1.00 73.30 H new ATOM 0 HB2 PHE A 8 -2.535 -7.002 -4.029 1.00 4.13 H new ATOM 0 HB3 PHE A 8 -2.414 -7.835 -2.491 1.00 4.13 H new ATOM 0 HD1 PHE A 8 -3.344 -9.945 -2.521 1.00 2.21 H new ATOM 0 HD2 PHE A 8 -5.224 -6.864 -4.785 1.00 33.53 H new ATOM 0 HE1 PHE A 8 -5.074 -11.533 -3.241 1.00 24.52 H new ATOM 0 HE2 PHE A 8 -6.957 -8.450 -5.504 1.00 60.45 H new ATOM 0 HZ PHE A 8 -6.882 -10.789 -4.739 1.00 61.31 H new ATOM 158 N GLN A 9 -2.362 -4.866 -0.813 1.00 3.32 N ATOM 159 CA GLN A 9 -1.726 -4.630 0.478 1.00 62.20 C ATOM 160 C GLN A 9 -2.746 -4.705 1.609 1.00 21.22 C ATOM 161 O GLN A 9 -2.401 -5.012 2.749 1.00 31.34 O ATOM 162 CB GLN A 9 -1.035 -3.266 0.488 1.00 5.33 C ATOM 163 CG GLN A 9 -0.798 -2.714 1.885 1.00 24.30 C ATOM 164 CD GLN A 9 0.432 -1.831 1.963 1.00 24.50 C ATOM 165 OE1 GLN A 9 1.389 -2.142 2.673 1.00 44.21 O ATOM 166 NE2 GLN A 9 0.413 -0.723 1.231 1.00 25.54 N ATOM 0 H GLN A 9 -2.224 -4.119 -1.494 1.00 3.32 H new ATOM 0 HA GLN A 9 -0.979 -5.409 0.635 1.00 62.20 H new ATOM 0 HB2 GLN A 9 -0.078 -3.349 -0.028 1.00 5.33 H new ATOM 0 HB3 GLN A 9 -1.641 -2.557 -0.076 1.00 5.33 H new ATOM 0 HG2 GLN A 9 -1.671 -2.142 2.199 1.00 24.30 H new ATOM 0 HG3 GLN A 9 -0.691 -3.542 2.585 1.00 24.30 H new ATOM 0 HE21 GLN A 9 -0.401 -0.505 0.657 1.00 25.54 H new ATOM 0 HE22 GLN A 9 1.213 -0.090 1.243 1.00 25.54 H new ATOM 175 N ASN A 10 -4.003 -4.422 1.285 1.00 34.01 N ATOM 176 CA ASN A 10 -5.074 -4.457 2.275 1.00 51.42 C ATOM 177 C ASN A 10 -5.284 -5.874 2.800 1.00 2.51 C ATOM 178 O ASN A 10 -6.025 -6.087 3.759 1.00 31.45 O ATOM 179 CB ASN A 10 -6.375 -3.928 1.668 1.00 52.13 C ATOM 180 CG ASN A 10 -6.491 -2.419 1.773 1.00 33.51 C ATOM 181 OD1 ASN A 10 -5.570 -1.746 2.235 1.00 52.44 O ATOM 182 ND2 ASN A 10 -7.628 -1.882 1.344 1.00 24.44 N ATOM 0 H ASN A 10 -4.305 -4.166 0.345 1.00 34.01 H new ATOM 0 HA ASN A 10 -4.784 -3.819 3.110 1.00 51.42 H new ATOM 0 HB2 ASN A 10 -6.429 -4.222 0.620 1.00 52.13 H new ATOM 0 HB3 ASN A 10 -7.223 -4.391 2.173 1.00 52.13 H new ATOM 0 HD21 ASN A 10 -7.764 -0.872 1.390 1.00 24.44 H new ATOM 0 HD22 ASN A 10 -8.364 -2.480 0.968 1.00 24.44 H new ATOM 189 N ARG A 11 -4.626 -6.838 2.165 1.00 45.31 N ATOM 190 CA ARG A 11 -4.740 -8.234 2.567 1.00 31.25 C ATOM 191 C ARG A 11 -3.462 -8.709 3.252 1.00 22.30 C ATOM 192 O ARG A 11 -3.417 -9.804 3.814 1.00 43.21 O ATOM 193 CB ARG A 11 -5.038 -9.115 1.352 1.00 11.44 C ATOM 194 CG ARG A 11 -6.081 -8.527 0.416 1.00 71.12 C ATOM 195 CD ARG A 11 -6.282 -9.401 -0.812 1.00 73.13 C ATOM 196 NE ARG A 11 -7.561 -10.107 -0.778 1.00 44.45 N ATOM 197 CZ ARG A 11 -8.737 -9.504 -0.913 1.00 44.43 C ATOM 198 NH1 ARG A 11 -8.796 -8.191 -1.090 1.00 42.04 N ATOM 199 NH2 ARG A 11 -9.856 -10.214 -0.871 1.00 75.15 N ATOM 0 H ARG A 11 -4.008 -6.677 1.370 1.00 45.31 H new ATOM 0 HA ARG A 11 -5.564 -8.315 3.276 1.00 31.25 H new ATOM 0 HB2 ARG A 11 -4.114 -9.278 0.797 1.00 11.44 H new ATOM 0 HB3 ARG A 11 -5.380 -10.091 1.696 1.00 11.44 H new ATOM 0 HG2 ARG A 11 -7.027 -8.419 0.946 1.00 71.12 H new ATOM 0 HG3 ARG A 11 -5.773 -7.528 0.107 1.00 71.12 H new ATOM 0 HD2 ARG A 11 -6.233 -8.783 -1.709 1.00 73.13 H new ATOM 0 HD3 ARG A 11 -5.470 -10.125 -0.879 1.00 73.13 H new ATOM 0 HE ARG A 11 -7.550 -11.118 -0.643 1.00 44.45 H new ATOM 0 HH11 ARG A 11 -7.937 -7.642 -1.123 1.00 42.04 H new ATOM 0 HH12 ARG A 11 -9.700 -7.730 -1.193 1.00 42.04 H new ATOM 0 HH21 ARG A 11 -9.814 -11.224 -0.735 1.00 75.15 H new ATOM 0 HH22 ARG A 11 -10.758 -9.750 -0.975 1.00 75.15 H new ATOM 213 N ARG A 12 -2.425 -7.879 3.200 1.00 72.20 N ATOM 214 CA ARG A 12 -1.146 -8.215 3.813 1.00 21.02 C ATOM 215 C ARG A 12 -0.840 -7.280 4.979 1.00 4.42 C ATOM 216 O ARG A 12 0.086 -7.520 5.754 1.00 40.23 O ATOM 217 CB ARG A 12 -0.024 -8.139 2.776 1.00 24.43 C ATOM 218 CG ARG A 12 -0.395 -8.742 1.432 1.00 72.45 C ATOM 219 CD ARG A 12 -0.650 -10.237 1.543 1.00 71.53 C ATOM 220 NE ARG A 12 0.053 -10.991 0.508 1.00 54.03 N ATOM 221 CZ ARG A 12 -0.095 -12.298 0.322 1.00 21.01 C ATOM 222 NH1 ARG A 12 -0.916 -12.993 1.098 1.00 41.43 N ATOM 223 NH2 ARG A 12 0.579 -12.913 -0.641 1.00 42.23 N ATOM 0 H ARG A 12 -2.446 -6.969 2.740 1.00 72.20 H new ATOM 0 HA ARG A 12 -1.211 -9.234 4.194 1.00 21.02 H new ATOM 0 HB2 ARG A 12 0.256 -7.095 2.632 1.00 24.43 H new ATOM 0 HB3 ARG A 12 0.855 -8.653 3.165 1.00 24.43 H new ATOM 0 HG2 ARG A 12 -1.286 -8.248 1.044 1.00 72.45 H new ATOM 0 HG3 ARG A 12 0.407 -8.561 0.717 1.00 72.45 H new ATOM 0 HD2 ARG A 12 -0.332 -10.587 2.525 1.00 71.53 H new ATOM 0 HD3 ARG A 12 -1.720 -10.429 1.467 1.00 71.53 H new ATOM 0 HE ARG A 12 0.693 -10.486 -0.106 1.00 54.03 H new ATOM 0 HH11 ARG A 12 -1.436 -12.524 1.840 1.00 41.43 H new ATOM 0 HH12 ARG A 12 -1.028 -13.996 0.953 1.00 41.43 H new ATOM 0 HH21 ARG A 12 1.212 -12.382 -1.240 1.00 42.23 H new ATOM 0 HH22 ARG A 12 0.464 -13.917 -0.783 1.00 42.23 H new ATOM 237 N MET A 13 -1.623 -6.213 5.097 1.00 51.45 N ATOM 238 CA MET A 13 -1.436 -5.242 6.168 1.00 3.53 C ATOM 239 C MET A 13 -1.218 -5.943 7.505 1.00 5.22 C ATOM 240 O MET A 13 -0.095 -6.010 8.007 1.00 71.42 O ATOM 241 CB MET A 13 -2.646 -4.310 6.259 1.00 32.31 C ATOM 242 CG MET A 13 -3.939 -4.946 5.775 1.00 14.31 C ATOM 243 SD MET A 13 -5.386 -4.344 6.668 1.00 3.01 S ATOM 244 CE MET A 13 -5.800 -2.893 5.703 1.00 20.10 C ATOM 0 H MET A 13 -2.393 -5.999 4.464 1.00 51.45 H new ATOM 0 HA MET A 13 -0.549 -4.652 5.938 1.00 3.53 H new ATOM 0 HB2 MET A 13 -2.772 -3.991 7.294 1.00 32.31 H new ATOM 0 HB3 MET A 13 -2.449 -3.413 5.671 1.00 32.31 H new ATOM 0 HG2 MET A 13 -4.063 -4.743 4.711 1.00 14.31 H new ATOM 0 HG3 MET A 13 -3.872 -6.028 5.888 1.00 14.31 H new ATOM 0 HE1 MET A 13 -6.479 -2.259 6.273 1.00 20.10 H new ATOM 0 HE2 MET A 13 -4.891 -2.337 5.474 1.00 20.10 H new ATOM 0 HE3 MET A 13 -6.282 -3.199 4.774 1.00 20.10 H new ATOM 254 N LYS A 14 -2.297 -6.463 8.078 1.00 33.43 N ATOM 255 CA LYS A 14 -2.225 -7.161 9.357 1.00 44.32 C ATOM 256 C LYS A 14 -1.877 -8.632 9.155 1.00 24.01 C ATOM 257 O LYS A 14 -1.868 -9.413 10.106 1.00 22.24 O ATOM 258 CB LYS A 14 -3.554 -7.038 10.104 1.00 34.03 C ATOM 259 CG LYS A 14 -3.861 -5.626 10.573 1.00 24.11 C ATOM 260 CD LYS A 14 -5.297 -5.496 11.051 1.00 31.51 C ATOM 261 CE LYS A 14 -5.590 -4.095 11.564 1.00 43.45 C ATOM 262 NZ LYS A 14 -6.764 -3.487 10.878 1.00 30.42 N ATOM 0 H LYS A 14 -3.234 -6.415 7.677 1.00 33.43 H new ATOM 0 HA LYS A 14 -1.437 -6.698 9.951 1.00 44.32 H new ATOM 0 HB2 LYS A 14 -4.359 -7.379 9.453 1.00 34.03 H new ATOM 0 HB3 LYS A 14 -3.539 -7.703 10.967 1.00 34.03 H new ATOM 0 HG2 LYS A 14 -3.182 -5.355 11.381 1.00 24.11 H new ATOM 0 HG3 LYS A 14 -3.683 -4.924 9.758 1.00 24.11 H new ATOM 0 HD2 LYS A 14 -5.977 -5.734 10.233 1.00 31.51 H new ATOM 0 HD3 LYS A 14 -5.485 -6.221 11.843 1.00 31.51 H new ATOM 0 HE2 LYS A 14 -5.776 -4.133 12.637 1.00 43.45 H new ATOM 0 HE3 LYS A 14 -4.715 -3.463 11.414 1.00 43.45 H new ATOM 0 HZ1 LYS A 14 -6.931 -2.533 11.256 1.00 30.42 H new ATOM 0 HZ2 LYS A 14 -6.577 -3.427 9.857 1.00 30.42 H new ATOM 0 HZ3 LYS A 14 -7.605 -4.076 11.042 1.00 30.42 H new ATOM 276 N TRP A 15 -1.589 -9.002 7.912 1.00 34.05 N ATOM 277 CA TRP A 15 -1.239 -10.380 7.587 1.00 30.02 C ATOM 278 C TRP A 15 0.272 -10.580 7.621 1.00 41.13 C ATOM 279 O TRP A 15 0.757 -11.694 7.817 1.00 21.32 O ATOM 280 CB TRP A 15 -1.785 -10.755 6.208 1.00 11.15 C ATOM 281 CG TRP A 15 -2.394 -12.124 6.163 1.00 43.22 C ATOM 282 CD1 TRP A 15 -1.736 -13.307 5.983 1.00 74.34 C ATOM 283 CD2 TRP A 15 -3.781 -12.450 6.298 1.00 53.44 C ATOM 284 NE1 TRP A 15 -2.632 -14.349 5.997 1.00 30.32 N ATOM 285 CE2 TRP A 15 -3.893 -13.850 6.190 1.00 42.32 C ATOM 286 CE3 TRP A 15 -4.940 -11.695 6.501 1.00 70.41 C ATOM 287 CZ2 TRP A 15 -5.117 -14.508 6.277 1.00 2.45 C ATOM 288 CZ3 TRP A 15 -6.154 -12.350 6.587 1.00 10.23 C ATOM 289 CH2 TRP A 15 -6.235 -13.744 6.477 1.00 70.34 C ATOM 0 H TRP A 15 -1.591 -8.367 7.113 1.00 34.05 H new ATOM 0 HA TRP A 15 -1.690 -11.030 8.337 1.00 30.02 H new ATOM 0 HB2 TRP A 15 -2.534 -10.022 5.910 1.00 11.15 H new ATOM 0 HB3 TRP A 15 -0.977 -10.700 5.478 1.00 11.15 H new ATOM 0 HD1 TRP A 15 -0.669 -13.409 5.849 1.00 74.34 H new ATOM 0 HE1 TRP A 15 -2.396 -15.335 5.882 1.00 30.32 H new ATOM 0 HE3 TRP A 15 -4.888 -10.620 6.589 1.00 70.41 H new ATOM 0 HZ2 TRP A 15 -5.182 -15.583 6.190 1.00 2.45 H new ATOM 0 HZ3 TRP A 15 -7.056 -11.777 6.742 1.00 10.23 H new ATOM 0 HH2 TRP A 15 -7.199 -14.226 6.551 1.00 70.34 H new ATOM 300 N LYS A 16 1.013 -9.494 7.428 1.00 53.32 N ATOM 301 CA LYS A 16 2.470 -9.549 7.437 1.00 13.24 C ATOM 302 C LYS A 16 2.988 -10.014 8.795 1.00 53.14 C ATOM 303 O LYS A 16 4.041 -10.644 8.886 1.00 63.41 O ATOM 304 CB LYS A 16 3.055 -8.176 7.100 1.00 52.44 C ATOM 305 CG LYS A 16 2.697 -7.097 8.108 1.00 64.50 C ATOM 306 CD LYS A 16 3.714 -7.029 9.235 1.00 42.10 C ATOM 307 CE LYS A 16 4.641 -5.833 9.077 1.00 22.33 C ATOM 308 NZ LYS A 16 5.159 -5.356 10.389 1.00 13.25 N ATOM 0 H LYS A 16 0.628 -8.564 7.263 1.00 53.32 H new ATOM 0 HA LYS A 16 2.786 -10.267 6.681 1.00 13.24 H new ATOM 0 HB2 LYS A 16 4.140 -8.258 7.039 1.00 52.44 H new ATOM 0 HB3 LYS A 16 2.702 -7.872 6.115 1.00 52.44 H new ATOM 0 HG2 LYS A 16 2.644 -6.131 7.605 1.00 64.50 H new ATOM 0 HG3 LYS A 16 1.708 -7.296 8.520 1.00 64.50 H new ATOM 0 HD2 LYS A 16 3.195 -6.965 10.191 1.00 42.10 H new ATOM 0 HD3 LYS A 16 4.302 -7.947 9.252 1.00 42.10 H new ATOM 0 HE2 LYS A 16 5.478 -6.104 8.433 1.00 22.33 H new ATOM 0 HE3 LYS A 16 4.107 -5.023 8.581 1.00 22.33 H new ATOM 0 HZ1 LYS A 16 5.787 -4.540 10.239 1.00 13.25 H new ATOM 0 HZ2 LYS A 16 4.362 -5.073 10.995 1.00 13.25 H new ATOM 0 HZ3 LYS A 16 5.690 -6.121 10.851 1.00 13.25 H new ATOM 322 N LYS A 17 2.240 -9.700 9.847 1.00 30.32 N ATOM 323 CA LYS A 17 2.621 -10.088 11.200 1.00 24.20 C ATOM 324 C LYS A 17 2.862 -11.592 11.288 1.00 54.13 C ATOM 325 O LYS A 17 3.928 -12.036 11.714 1.00 32.21 O ATOM 326 CB LYS A 17 1.535 -9.676 12.196 1.00 4.52 C ATOM 327 CG LYS A 17 1.306 -8.175 12.259 1.00 22.43 C ATOM 328 CD LYS A 17 1.431 -7.651 13.680 1.00 24.41 C ATOM 329 CE LYS A 17 0.208 -8.002 14.513 1.00 1.32 C ATOM 330 NZ LYS A 17 0.578 -8.698 15.776 1.00 21.05 N ATOM 0 H LYS A 17 1.366 -9.178 9.789 1.00 30.32 H new ATOM 0 HA LYS A 17 3.549 -9.574 11.450 1.00 24.20 H new ATOM 0 HB2 LYS A 17 0.600 -10.167 11.925 1.00 4.52 H new ATOM 0 HB3 LYS A 17 1.808 -10.036 13.188 1.00 4.52 H new ATOM 0 HG2 LYS A 17 2.028 -7.669 11.619 1.00 22.43 H new ATOM 0 HG3 LYS A 17 0.315 -7.940 11.870 1.00 22.43 H new ATOM 0 HD2 LYS A 17 2.323 -8.070 14.146 1.00 24.41 H new ATOM 0 HD3 LYS A 17 1.560 -6.569 13.660 1.00 24.41 H new ATOM 0 HE2 LYS A 17 -0.344 -7.092 14.748 1.00 1.32 H new ATOM 0 HE3 LYS A 17 -0.458 -8.638 13.930 1.00 1.32 H new ATOM 0 HZ1 LYS A 17 -0.283 -8.920 16.315 1.00 21.05 H new ATOM 0 HZ2 LYS A 17 1.083 -9.579 15.552 1.00 21.05 H new ATOM 0 HZ3 LYS A 17 1.193 -8.082 16.345 1.00 21.05 H new TER 344 LYS A 17