USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=1 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+ -177:sc= -0.144 (180deg=-0.164) USER MOD Single : A 3 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.3!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -2.32 K(o=-2.3,f=-5.7!) USER MOD Single : A 10 ASN : amide:sc= -0.0742 K(o=-0.074,f=-0.7) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) 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 5.702 -5.819 -4.188 1.00 12.32 N ATOM 2 CA ASP A 1 4.578 -5.455 -3.332 1.00 43.23 C ATOM 3 C ASP A 1 4.211 -3.985 -3.514 1.00 75.50 C ATOM 4 O ASP A 1 3.220 -3.510 -2.958 1.00 43.03 O ATOM 5 CB ASP A 1 4.915 -5.732 -1.866 1.00 43.53 C ATOM 6 CG ASP A 1 4.600 -7.157 -1.459 1.00 60.40 C ATOM 7 OD1 ASP A 1 5.241 -8.084 -1.998 1.00 21.23 O ATOM 8 OD2 ASP A 1 3.713 -7.347 -0.601 1.00 11.50 O ATOM 0 H1 ASP A 1 5.902 -6.835 -4.086 1.00 12.32 H new ATOM 0 H2 ASP A 1 5.465 -5.611 -5.179 1.00 12.32 H new ATOM 0 H3 ASP A 1 6.541 -5.271 -3.910 1.00 12.32 H new ATOM 0 HA ASP A 1 3.721 -6.064 -3.620 1.00 43.23 H new ATOM 0 HB2 ASP A 1 5.973 -5.534 -1.696 1.00 43.53 H new ATOM 0 HB3 ASP A 1 4.356 -5.044 -1.232 1.00 43.53 H new ATOM 13 N ARG A 2 5.015 -3.272 -4.295 1.00 2.45 N ATOM 14 CA ARG A 2 4.776 -1.856 -4.547 1.00 53.14 C ATOM 15 C ARG A 2 4.578 -1.596 -6.038 1.00 11.31 C ATOM 16 O ARG A 2 4.262 -0.478 -6.445 1.00 61.34 O ATOM 17 CB ARG A 2 5.943 -1.018 -4.023 1.00 10.40 C ATOM 18 CG ARG A 2 5.850 -0.706 -2.538 1.00 65.41 C ATOM 19 CD ARG A 2 6.136 0.761 -2.258 1.00 33.23 C ATOM 20 NE ARG A 2 6.287 1.026 -0.829 1.00 60.35 N ATOM 21 CZ ARG A 2 5.269 1.060 0.024 1.00 64.24 C ATOM 22 NH1 ARG A 2 4.033 0.846 -0.405 1.00 41.33 N ATOM 23 NH2 ARG A 2 5.487 1.307 1.309 1.00 44.22 N ATOM 0 H ARG A 2 5.837 -3.651 -4.764 1.00 2.45 H new ATOM 0 HA ARG A 2 3.866 -1.567 -4.021 1.00 53.14 H new ATOM 0 HB2 ARG A 2 6.876 -1.548 -4.217 1.00 10.40 H new ATOM 0 HB3 ARG A 2 5.986 -0.082 -4.580 1.00 10.40 H new ATOM 0 HG2 ARG A 2 4.855 -0.960 -2.173 1.00 65.41 H new ATOM 0 HG3 ARG A 2 6.558 -1.327 -1.990 1.00 65.41 H new ATOM 0 HD2 ARG A 2 7.045 1.059 -2.780 1.00 33.23 H new ATOM 0 HD3 ARG A 2 5.325 1.371 -2.656 1.00 33.23 H new ATOM 0 HE ARG A 2 7.225 1.194 -0.466 1.00 60.35 H new ATOM 0 HH11 ARG A 2 3.862 0.655 -1.392 1.00 41.33 H new ATOM 0 HH12 ARG A 2 3.253 0.873 0.252 1.00 41.33 H new ATOM 0 HH21 ARG A 2 6.437 1.471 1.643 1.00 44.22 H new ATOM 0 HH22 ARG A 2 4.705 1.333 1.963 1.00 44.22 H new ATOM 37 N GLN A 3 4.767 -2.635 -6.845 1.00 14.21 N ATOM 38 CA GLN A 3 4.610 -2.517 -8.290 1.00 21.52 C ATOM 39 C GLN A 3 3.153 -2.261 -8.660 1.00 60.25 C ATOM 40 O GLN A 3 2.773 -1.134 -8.980 1.00 70.52 O ATOM 41 CB GLN A 3 5.109 -3.786 -8.983 1.00 24.53 C ATOM 42 CG GLN A 3 6.604 -4.017 -8.826 1.00 73.41 C ATOM 43 CD GLN A 3 7.395 -3.562 -10.036 1.00 53.54 C ATOM 44 OE1 GLN A 3 6.884 -2.834 -10.888 1.00 53.13 O ATOM 45 NE2 GLN A 3 8.650 -3.988 -10.119 1.00 14.23 N ATOM 0 H GLN A 3 5.029 -3.567 -6.523 1.00 14.21 H new ATOM 0 HA GLN A 3 5.206 -1.669 -8.627 1.00 21.52 H new ATOM 0 HB2 GLN A 3 4.573 -4.645 -8.580 1.00 24.53 H new ATOM 0 HB3 GLN A 3 4.868 -3.729 -10.044 1.00 24.53 H new ATOM 0 HG2 GLN A 3 6.959 -3.485 -7.943 1.00 73.41 H new ATOM 0 HG3 GLN A 3 6.788 -5.078 -8.654 1.00 73.41 H new ATOM 0 HE21 GLN A 3 9.033 -4.590 -9.390 1.00 14.23 H new ATOM 0 HE22 GLN A 3 9.231 -3.713 -10.911 1.00 14.23 H new ATOM 54 N ILE A 4 2.343 -3.313 -8.616 1.00 34.22 N ATOM 55 CA ILE A 4 0.927 -3.201 -8.946 1.00 64.24 C ATOM 56 C ILE A 4 0.053 -3.616 -7.768 1.00 1.53 C ATOM 57 O ILE A 4 -1.076 -3.146 -7.622 1.00 61.33 O ATOM 58 CB ILE A 4 0.565 -4.065 -10.169 1.00 13.12 C ATOM 59 CG1 ILE A 4 0.767 -5.548 -9.851 1.00 14.13 C ATOM 60 CG2 ILE A 4 1.401 -3.657 -11.372 1.00 61.14 C ATOM 61 CD1 ILE A 4 -0.498 -6.247 -9.403 1.00 62.54 C ATOM 0 H ILE A 4 2.642 -4.253 -8.355 1.00 34.22 H new ATOM 0 HA ILE A 4 0.740 -2.154 -9.182 1.00 64.24 H new ATOM 0 HB ILE A 4 -0.486 -3.904 -10.410 1.00 13.12 H new ATOM 0 HG12 ILE A 4 1.157 -6.051 -10.736 1.00 14.13 H new ATOM 0 HG13 ILE A 4 1.522 -5.645 -9.071 1.00 14.13 H new ATOM 0 HG21 ILE A 4 1.134 -4.277 -12.228 1.00 61.14 H new ATOM 0 HG22 ILE A 4 1.211 -2.610 -11.609 1.00 61.14 H new ATOM 0 HG23 ILE A 4 2.458 -3.792 -11.143 1.00 61.14 H new ATOM 0 HD11 ILE A 4 -0.281 -7.295 -9.195 1.00 62.54 H new ATOM 0 HD12 ILE A 4 -0.878 -5.769 -8.500 1.00 62.54 H new ATOM 0 HD13 ILE A 4 -1.248 -6.182 -10.191 1.00 62.54 H new ATOM 73 N LYS A 5 0.583 -4.497 -6.926 1.00 51.04 N ATOM 74 CA LYS A 5 -0.147 -4.974 -5.757 1.00 44.43 C ATOM 75 C LYS A 5 0.158 -4.111 -4.537 1.00 54.50 C ATOM 76 O LYS A 5 0.371 -4.625 -3.439 1.00 31.31 O ATOM 77 CB LYS A 5 0.213 -6.432 -5.466 1.00 30.30 C ATOM 78 CG LYS A 5 1.667 -6.634 -5.076 1.00 60.11 C ATOM 79 CD LYS A 5 2.523 -6.989 -6.280 1.00 42.42 C ATOM 80 CE LYS A 5 3.668 -7.914 -5.897 1.00 71.02 C ATOM 81 NZ LYS A 5 3.504 -9.272 -6.486 1.00 31.14 N ATOM 0 H LYS A 5 1.516 -4.895 -7.031 1.00 51.04 H new ATOM 0 HA LYS A 5 -1.213 -4.905 -5.972 1.00 44.43 H new ATOM 0 HB2 LYS A 5 -0.424 -6.801 -4.663 1.00 30.30 H new ATOM 0 HB3 LYS A 5 -0.005 -7.034 -6.348 1.00 30.30 H new ATOM 0 HG2 LYS A 5 2.050 -5.725 -4.612 1.00 60.11 H new ATOM 0 HG3 LYS A 5 1.738 -7.427 -4.331 1.00 60.11 H new ATOM 0 HD2 LYS A 5 1.905 -7.469 -7.039 1.00 42.42 H new ATOM 0 HD3 LYS A 5 2.923 -6.078 -6.725 1.00 42.42 H new ATOM 0 HE2 LYS A 5 4.611 -7.483 -6.234 1.00 71.02 H new ATOM 0 HE3 LYS A 5 3.723 -7.993 -4.811 1.00 71.02 H new ATOM 0 HZ1 LYS A 5 4.304 -9.873 -6.202 1.00 31.14 H new ATOM 0 HZ2 LYS A 5 2.617 -9.693 -6.145 1.00 31.14 H new ATOM 0 HZ3 LYS A 5 3.477 -9.200 -7.523 1.00 31.14 H new ATOM 95 N ILE A 6 0.175 -2.797 -4.736 1.00 54.04 N ATOM 96 CA ILE A 6 0.450 -1.864 -3.651 1.00 40.43 C ATOM 97 C ILE A 6 -0.618 -1.952 -2.566 1.00 43.41 C ATOM 98 O ILE A 6 -0.349 -1.686 -1.394 1.00 74.05 O ATOM 99 CB ILE A 6 0.528 -0.413 -4.163 1.00 11.14 C ATOM 100 CG1 ILE A 6 -0.774 -0.027 -4.868 1.00 61.32 C ATOM 101 CG2 ILE A 6 1.715 -0.245 -5.100 1.00 15.43 C ATOM 102 CD1 ILE A 6 -1.621 0.948 -4.082 1.00 14.13 C ATOM 0 H ILE A 6 0.002 -2.355 -5.639 1.00 54.04 H new ATOM 0 HA ILE A 6 1.415 -2.145 -3.230 1.00 40.43 H new ATOM 0 HB ILE A 6 0.667 0.251 -3.310 1.00 11.14 H new ATOM 0 HG12 ILE A 6 -0.537 0.410 -5.838 1.00 61.32 H new ATOM 0 HG13 ILE A 6 -1.355 -0.929 -5.059 1.00 61.32 H new ATOM 0 HG21 ILE A 6 1.757 0.785 -5.453 1.00 15.43 H new ATOM 0 HG22 ILE A 6 2.636 -0.483 -4.567 1.00 15.43 H new ATOM 0 HG23 ILE A 6 1.604 -0.916 -5.952 1.00 15.43 H new ATOM 0 HD11 ILE A 6 -2.528 1.176 -4.642 1.00 14.13 H new ATOM 0 HD12 ILE A 6 -1.889 0.506 -3.123 1.00 14.13 H new ATOM 0 HD13 ILE A 6 -1.058 1.866 -3.914 1.00 14.13 H new ATOM 114 N TRP A 7 -1.828 -2.328 -2.964 1.00 4.40 N ATOM 115 CA TRP A 7 -2.936 -2.453 -2.024 1.00 53.25 C ATOM 116 C TRP A 7 -2.848 -3.763 -1.249 1.00 42.34 C ATOM 117 O TRP A 7 -2.890 -3.771 -0.019 1.00 31.30 O ATOM 118 CB TRP A 7 -4.272 -2.374 -2.766 1.00 44.02 C ATOM 119 CG TRP A 7 -5.416 -1.967 -1.888 1.00 20.52 C ATOM 120 CD1 TRP A 7 -6.279 -2.797 -1.230 1.00 53.34 C ATOM 121 CD2 TRP A 7 -5.822 -0.631 -1.573 1.00 71.11 C ATOM 122 NE1 TRP A 7 -7.198 -2.056 -0.526 1.00 23.21 N ATOM 123 CE2 TRP A 7 -6.938 -0.725 -0.719 1.00 32.11 C ATOM 124 CE3 TRP A 7 -5.350 0.636 -1.928 1.00 34.42 C ATOM 125 CZ2 TRP A 7 -7.588 0.399 -0.217 1.00 51.43 C ATOM 126 CZ3 TRP A 7 -5.997 1.751 -1.429 1.00 63.44 C ATOM 127 CH2 TRP A 7 -7.105 1.627 -0.581 1.00 71.01 C ATOM 0 H TRP A 7 -2.067 -2.551 -3.930 1.00 4.40 H new ATOM 0 HA TRP A 7 -2.872 -1.628 -1.314 1.00 53.25 H new ATOM 0 HB2 TRP A 7 -4.182 -1.662 -3.587 1.00 44.02 H new ATOM 0 HB3 TRP A 7 -4.491 -3.345 -3.209 1.00 44.02 H new ATOM 0 HD1 TRP A 7 -6.244 -3.876 -1.259 1.00 53.34 H new ATOM 0 HE1 TRP A 7 -7.951 -2.436 0.047 1.00 23.21 H new ATOM 0 HE3 TRP A 7 -4.496 0.742 -2.580 1.00 34.42 H new ATOM 0 HZ2 TRP A 7 -8.443 0.305 0.436 1.00 51.43 H new ATOM 0 HZ3 TRP A 7 -5.642 2.735 -1.698 1.00 63.44 H new ATOM 0 HH2 TRP A 7 -7.588 2.518 -0.207 1.00 71.01 H new ATOM 138 N PHE A 8 -2.724 -4.868 -1.976 1.00 75.34 N ATOM 139 CA PHE A 8 -2.631 -6.185 -1.356 1.00 44.30 C ATOM 140 C PHE A 8 -1.414 -6.268 -0.439 1.00 32.14 C ATOM 141 O PHE A 8 -1.338 -7.138 0.429 1.00 44.50 O ATOM 142 CB PHE A 8 -2.550 -7.273 -2.429 1.00 10.23 C ATOM 143 CG PHE A 8 -3.849 -7.994 -2.650 1.00 40.20 C ATOM 144 CD1 PHE A 8 -4.511 -7.900 -3.864 1.00 4.13 C ATOM 145 CD2 PHE A 8 -4.409 -8.765 -1.644 1.00 44.10 C ATOM 146 CE1 PHE A 8 -5.706 -8.562 -4.071 1.00 20.42 C ATOM 147 CE2 PHE A 8 -5.603 -9.430 -1.845 1.00 53.14 C ATOM 148 CZ PHE A 8 -6.253 -9.328 -3.060 1.00 14.42 C ATOM 0 H PHE A 8 -2.686 -4.878 -2.995 1.00 75.34 H new ATOM 0 HA PHE A 8 -3.528 -6.342 -0.757 1.00 44.30 H new ATOM 0 HB2 PHE A 8 -2.229 -6.823 -3.368 1.00 10.23 H new ATOM 0 HB3 PHE A 8 -1.786 -7.996 -2.145 1.00 10.23 H new ATOM 0 HD1 PHE A 8 -4.088 -7.302 -4.658 1.00 4.13 H new ATOM 0 HD2 PHE A 8 -3.906 -8.847 -0.692 1.00 44.10 H new ATOM 0 HE1 PHE A 8 -6.212 -8.481 -5.022 1.00 20.42 H new ATOM 0 HE2 PHE A 8 -6.028 -10.029 -1.053 1.00 53.14 H new ATOM 0 HZ PHE A 8 -7.187 -9.846 -3.219 1.00 14.42 H new ATOM 158 N GLN A 9 -0.466 -5.358 -0.638 1.00 74.03 N ATOM 159 CA GLN A 9 0.747 -5.329 0.170 1.00 71.41 C ATOM 160 C GLN A 9 0.410 -5.240 1.655 1.00 60.13 C ATOM 161 O GLN A 9 1.190 -5.667 2.505 1.00 70.23 O ATOM 162 CB GLN A 9 1.628 -4.147 -0.237 1.00 64.52 C ATOM 163 CG GLN A 9 2.616 -3.726 0.839 1.00 15.52 C ATOM 164 CD GLN A 9 3.881 -3.121 0.265 1.00 5.52 C ATOM 165 OE1 GLN A 9 3.829 -2.250 -0.604 1.00 75.01 O ATOM 166 NE2 GLN A 9 5.030 -3.579 0.750 1.00 74.33 N ATOM 0 H GLN A 9 -0.515 -4.631 -1.352 1.00 74.03 H new ATOM 0 HA GLN A 9 1.292 -6.256 -0.005 1.00 71.41 H new ATOM 0 HB2 GLN A 9 2.178 -4.409 -1.141 1.00 64.52 H new ATOM 0 HB3 GLN A 9 0.991 -3.298 -0.486 1.00 64.52 H new ATOM 0 HG2 GLN A 9 2.140 -3.003 1.501 1.00 15.52 H new ATOM 0 HG3 GLN A 9 2.876 -4.592 1.447 1.00 15.52 H new ATOM 0 HE21 GLN A 9 5.028 -4.302 1.470 1.00 74.33 H new ATOM 0 HE22 GLN A 9 5.914 -3.208 0.403 1.00 74.33 H new ATOM 175 N ASN A 10 -0.757 -4.682 1.959 1.00 0.51 N ATOM 176 CA ASN A 10 -1.197 -4.535 3.342 1.00 62.21 C ATOM 177 C ASN A 10 -1.254 -5.890 4.041 1.00 63.22 C ATOM 178 O ASN A 10 -1.319 -5.965 5.268 1.00 45.30 O ATOM 179 CB ASN A 10 -2.571 -3.864 3.394 1.00 43.13 C ATOM 180 CG ASN A 10 -2.502 -2.447 3.930 1.00 31.24 C ATOM 181 OD1 ASN A 10 -1.506 -1.748 3.743 1.00 20.34 O ATOM 182 ND2 ASN A 10 -3.564 -2.017 4.602 1.00 61.10 N ATOM 0 H ASN A 10 -1.415 -4.324 1.267 1.00 0.51 H new ATOM 0 HA ASN A 10 -0.474 -3.907 3.862 1.00 62.21 H new ATOM 0 HB2 ASN A 10 -3.004 -3.851 2.394 1.00 43.13 H new ATOM 0 HB3 ASN A 10 -3.238 -4.455 4.022 1.00 43.13 H new ATOM 0 HD21 ASN A 10 -3.576 -1.073 4.987 1.00 61.10 H new ATOM 0 HD22 ASN A 10 -4.368 -2.631 4.733 1.00 61.10 H new ATOM 189 N ARG A 11 -1.229 -6.959 3.251 1.00 4.31 N ATOM 190 CA ARG A 11 -1.278 -8.311 3.794 1.00 61.14 C ATOM 191 C ARG A 11 -0.024 -8.616 4.608 1.00 70.32 C ATOM 192 O ARG A 11 -0.021 -9.517 5.448 1.00 51.54 O ATOM 193 CB ARG A 11 -1.426 -9.332 2.664 1.00 52.43 C ATOM 194 CG ARG A 11 -1.092 -10.755 3.081 1.00 54.44 C ATOM 195 CD ARG A 11 -1.889 -11.772 2.278 1.00 2.41 C ATOM 196 NE ARG A 11 -3.248 -11.928 2.789 1.00 71.44 N ATOM 197 CZ ARG A 11 -4.115 -12.814 2.311 1.00 61.41 C ATOM 198 NH1 ARG A 11 -3.765 -13.619 1.317 1.00 75.12 N ATOM 199 NH2 ARG A 11 -5.334 -12.897 2.828 1.00 11.01 N ATOM 0 H ARG A 11 -1.175 -6.915 2.233 1.00 4.31 H new ATOM 0 HA ARG A 11 -2.144 -8.380 4.453 1.00 61.14 H new ATOM 0 HB2 ARG A 11 -2.450 -9.303 2.291 1.00 52.43 H new ATOM 0 HB3 ARG A 11 -0.777 -9.043 1.837 1.00 52.43 H new ATOM 0 HG2 ARG A 11 -0.026 -10.935 2.943 1.00 54.44 H new ATOM 0 HG3 ARG A 11 -1.302 -10.883 4.143 1.00 54.44 H new ATOM 0 HD2 ARG A 11 -1.928 -11.460 1.234 1.00 2.41 H new ATOM 0 HD3 ARG A 11 -1.379 -12.735 2.304 1.00 2.41 H new ATOM 0 HE ARG A 11 -3.548 -11.324 3.554 1.00 71.44 H new ATOM 0 HH11 ARG A 11 -2.828 -13.559 0.918 1.00 75.12 H new ATOM 0 HH12 ARG A 11 -4.432 -14.298 0.952 1.00 75.12 H new ATOM 0 HH21 ARG A 11 -5.606 -12.280 3.593 1.00 11.01 H new ATOM 0 HH22 ARG A 11 -5.999 -13.578 2.460 1.00 11.01 H new ATOM 213 N ARG A 12 1.039 -7.861 4.353 1.00 43.03 N ATOM 214 CA ARG A 12 2.300 -8.052 5.060 1.00 14.14 C ATOM 215 C ARG A 12 2.074 -8.102 6.569 1.00 50.13 C ATOM 216 O ARG A 12 2.680 -8.911 7.270 1.00 32.41 O ATOM 217 CB ARG A 12 3.277 -6.926 4.717 1.00 23.42 C ATOM 218 CG ARG A 12 4.734 -7.294 4.947 1.00 1.02 C ATOM 219 CD ARG A 12 5.657 -6.122 4.652 1.00 65.40 C ATOM 220 NE ARG A 12 6.645 -6.449 3.627 1.00 40.33 N ATOM 221 CZ ARG A 12 7.661 -5.655 3.306 1.00 70.30 C ATOM 222 NH1 ARG A 12 7.823 -4.495 3.928 1.00 75.44 N ATOM 223 NH2 ARG A 12 8.518 -6.022 2.362 1.00 43.11 N ATOM 0 H ARG A 12 1.053 -7.111 3.662 1.00 43.03 H new ATOM 0 HA ARG A 12 2.727 -9.003 4.741 1.00 14.14 H new ATOM 0 HB2 ARG A 12 3.142 -6.645 3.672 1.00 23.42 H new ATOM 0 HB3 ARG A 12 3.033 -6.049 5.317 1.00 23.42 H new ATOM 0 HG2 ARG A 12 4.871 -7.615 5.979 1.00 1.02 H new ATOM 0 HG3 ARG A 12 5.002 -8.139 4.312 1.00 1.02 H new ATOM 0 HD2 ARG A 12 5.065 -5.267 4.325 1.00 65.40 H new ATOM 0 HD3 ARG A 12 6.169 -5.824 5.567 1.00 65.40 H new ATOM 0 HE ARG A 12 6.550 -7.335 3.131 1.00 40.33 H new ATOM 0 HH11 ARG A 12 7.167 -4.210 4.655 1.00 75.44 H new ATOM 0 HH12 ARG A 12 8.604 -3.888 3.679 1.00 75.44 H new ATOM 0 HH21 ARG A 12 8.397 -6.914 1.882 1.00 43.11 H new ATOM 0 HH22 ARG A 12 9.298 -5.412 2.116 1.00 43.11 H new ATOM 237 N MET A 13 1.199 -7.231 7.060 1.00 10.41 N ATOM 238 CA MET A 13 0.893 -7.176 8.485 1.00 62.31 C ATOM 239 C MET A 13 -0.569 -7.527 8.741 1.00 60.50 C ATOM 240 O MET A 13 -0.943 -7.902 9.853 1.00 40.33 O ATOM 241 CB MET A 13 1.201 -5.785 9.042 1.00 53.13 C ATOM 242 CG MET A 13 0.956 -4.664 8.045 1.00 42.23 C ATOM 243 SD MET A 13 1.298 -3.034 8.735 1.00 2.41 S ATOM 244 CE MET A 13 0.310 -1.997 7.660 1.00 40.52 C ATOM 0 H MET A 13 0.689 -6.554 6.493 1.00 10.41 H new ATOM 0 HA MET A 13 1.519 -7.909 8.994 1.00 62.31 H new ATOM 0 HB2 MET A 13 0.589 -5.613 9.927 1.00 53.13 H new ATOM 0 HB3 MET A 13 2.242 -5.753 9.363 1.00 53.13 H new ATOM 0 HG2 MET A 13 1.582 -4.821 7.167 1.00 42.23 H new ATOM 0 HG3 MET A 13 -0.080 -4.702 7.709 1.00 42.23 H new ATOM 0 HE1 MET A 13 0.417 -0.955 7.961 1.00 40.52 H new ATOM 0 HE2 MET A 13 0.648 -2.114 6.630 1.00 40.52 H new ATOM 0 HE3 MET A 13 -0.737 -2.290 7.734 1.00 40.52 H new ATOM 254 N LYS A 14 -1.392 -7.404 7.706 1.00 75.15 N ATOM 255 CA LYS A 14 -2.814 -7.709 7.817 1.00 21.22 C ATOM 256 C LYS A 14 -3.060 -9.209 7.688 1.00 53.11 C ATOM 257 O LYS A 14 -4.010 -9.637 7.032 1.00 41.23 O ATOM 258 CB LYS A 14 -3.604 -6.957 6.744 1.00 62.35 C ATOM 259 CG LYS A 14 -5.077 -6.792 7.076 1.00 44.20 C ATOM 260 CD LYS A 14 -5.951 -6.992 5.850 1.00 70.14 C ATOM 261 CE LYS A 14 -6.175 -5.685 5.105 1.00 10.32 C ATOM 262 NZ LYS A 14 -7.623 -5.360 4.978 1.00 42.00 N ATOM 0 H LYS A 14 -1.099 -7.095 6.779 1.00 75.15 H new ATOM 0 HA LYS A 14 -3.153 -7.386 8.801 1.00 21.22 H new ATOM 0 HB2 LYS A 14 -3.160 -5.972 6.601 1.00 62.35 H new ATOM 0 HB3 LYS A 14 -3.511 -7.489 5.797 1.00 62.35 H new ATOM 0 HG2 LYS A 14 -5.360 -7.509 7.846 1.00 44.20 H new ATOM 0 HG3 LYS A 14 -5.249 -5.798 7.488 1.00 44.20 H new ATOM 0 HD2 LYS A 14 -5.484 -7.716 5.183 1.00 70.14 H new ATOM 0 HD3 LYS A 14 -6.912 -7.409 6.151 1.00 70.14 H new ATOM 0 HE2 LYS A 14 -5.666 -4.876 5.629 1.00 10.32 H new ATOM 0 HE3 LYS A 14 -5.729 -5.752 4.113 1.00 10.32 H new ATOM 0 HZ1 LYS A 14 -7.734 -4.462 4.465 1.00 42.00 H new ATOM 0 HZ2 LYS A 14 -8.105 -6.119 4.456 1.00 42.00 H new ATOM 0 HZ3 LYS A 14 -8.043 -5.271 5.925 1.00 42.00 H new ATOM 276 N TRP A 15 -2.201 -10.001 8.318 1.00 31.24 N ATOM 277 CA TRP A 15 -2.327 -11.454 8.274 1.00 12.35 C ATOM 278 C TRP A 15 -3.134 -11.966 9.462 1.00 32.23 C ATOM 279 O TRP A 15 -3.847 -12.965 9.357 1.00 0.53 O ATOM 280 CB TRP A 15 -0.944 -12.106 8.262 1.00 21.22 C ATOM 281 CG TRP A 15 -0.833 -13.245 7.295 1.00 60.35 C ATOM 282 CD1 TRP A 15 -0.370 -13.188 6.011 1.00 23.21 C ATOM 283 CD2 TRP A 15 -1.194 -14.610 7.533 1.00 71.15 C ATOM 284 NE1 TRP A 15 -0.421 -14.436 5.437 1.00 52.52 N ATOM 285 CE2 TRP A 15 -0.922 -15.325 6.350 1.00 73.33 C ATOM 286 CE3 TRP A 15 -1.719 -15.298 8.630 1.00 65.10 C ATOM 287 CZ2 TRP A 15 -1.159 -16.693 6.236 1.00 51.41 C ATOM 288 CZ3 TRP A 15 -1.953 -16.655 8.515 1.00 33.13 C ATOM 289 CH2 TRP A 15 -1.673 -17.341 7.326 1.00 50.10 C ATOM 0 H TRP A 15 -1.410 -9.663 8.865 1.00 31.24 H new ATOM 0 HA TRP A 15 -2.854 -11.721 7.358 1.00 12.35 H new ATOM 0 HB2 TRP A 15 -0.197 -11.352 8.012 1.00 21.22 H new ATOM 0 HB3 TRP A 15 -0.711 -12.466 9.264 1.00 21.22 H new ATOM 0 HD1 TRP A 15 -0.016 -12.294 5.519 1.00 23.21 H new ATOM 0 HE1 TRP A 15 -0.132 -14.663 4.485 1.00 52.52 H new ATOM 0 HE3 TRP A 15 -1.938 -14.779 9.551 1.00 65.10 H new ATOM 0 HZ2 TRP A 15 -0.945 -17.223 5.320 1.00 51.41 H new ATOM 0 HZ3 TRP A 15 -2.359 -17.196 9.357 1.00 33.13 H new ATOM 0 HH2 TRP A 15 -1.867 -18.402 7.269 1.00 50.10 H new ATOM 300 N LYS A 16 -3.018 -11.277 10.592 1.00 31.14 N ATOM 301 CA LYS A 16 -3.738 -11.661 11.801 1.00 70.33 C ATOM 302 C LYS A 16 -5.245 -11.528 11.602 1.00 65.31 C ATOM 303 O LYS A 16 -6.030 -12.235 12.234 1.00 25.14 O ATOM 304 CB LYS A 16 -3.291 -10.797 12.982 1.00 24.51 C ATOM 305 CG LYS A 16 -3.470 -9.307 12.749 1.00 74.44 C ATOM 306 CD LYS A 16 -2.149 -8.564 12.846 1.00 65.35 C ATOM 307 CE LYS A 16 -1.622 -8.547 14.272 1.00 32.05 C ATOM 308 NZ LYS A 16 -0.143 -8.716 14.320 1.00 34.13 N ATOM 0 H LYS A 16 -2.432 -10.449 10.696 1.00 31.14 H new ATOM 0 HA LYS A 16 -3.508 -12.705 12.015 1.00 70.33 H new ATOM 0 HB2 LYS A 16 -3.855 -11.088 13.868 1.00 24.51 H new ATOM 0 HB3 LYS A 16 -2.241 -11.000 13.192 1.00 24.51 H new ATOM 0 HG2 LYS A 16 -3.910 -9.142 11.765 1.00 74.44 H new ATOM 0 HG3 LYS A 16 -4.169 -8.905 13.482 1.00 74.44 H new ATOM 0 HD2 LYS A 16 -1.416 -9.036 12.192 1.00 65.35 H new ATOM 0 HD3 LYS A 16 -2.279 -7.541 12.493 1.00 65.35 H new ATOM 0 HE2 LYS A 16 -1.895 -7.606 14.749 1.00 32.05 H new ATOM 0 HE3 LYS A 16 -2.097 -9.344 14.844 1.00 32.05 H new ATOM 0 HZ1 LYS A 16 0.176 -8.699 15.310 1.00 34.13 H new ATOM 0 HZ2 LYS A 16 0.117 -9.626 13.888 1.00 34.13 H new ATOM 0 HZ3 LYS A 16 0.312 -7.942 13.796 1.00 34.13 H new ATOM 322 N LYS A 17 -5.642 -10.619 10.718 1.00 31.14 N ATOM 323 CA LYS A 17 -7.054 -10.395 10.433 1.00 14.14 C ATOM 324 C LYS A 17 -7.382 -10.756 8.988 1.00 43.40 C ATOM 325 O LYS A 17 -7.865 -11.852 8.706 1.00 71.31 O ATOM 326 CB LYS A 17 -7.424 -8.934 10.702 1.00 34.41 C ATOM 327 CG LYS A 17 -7.157 -8.492 12.130 1.00 20.03 C ATOM 328 CD LYS A 17 -6.235 -7.285 12.177 1.00 53.12 C ATOM 329 CE LYS A 17 -5.852 -6.931 13.606 1.00 62.24 C ATOM 330 NZ LYS A 17 -6.411 -5.615 14.020 1.00 0.32 N ATOM 0 H LYS A 17 -5.005 -10.025 10.186 1.00 31.14 H new ATOM 0 HA LYS A 17 -7.638 -11.039 11.091 1.00 14.14 H new ATOM 0 HB2 LYS A 17 -6.862 -8.294 10.022 1.00 34.41 H new ATOM 0 HB3 LYS A 17 -8.480 -8.788 10.477 1.00 34.41 H new ATOM 0 HG2 LYS A 17 -8.100 -8.250 12.619 1.00 20.03 H new ATOM 0 HG3 LYS A 17 -6.710 -9.314 12.689 1.00 20.03 H new ATOM 0 HD2 LYS A 17 -5.335 -7.491 11.598 1.00 53.12 H new ATOM 0 HD3 LYS A 17 -6.726 -6.432 11.709 1.00 53.12 H new ATOM 0 HE2 LYS A 17 -6.212 -7.707 14.281 1.00 62.24 H new ATOM 0 HE3 LYS A 17 -4.766 -6.909 13.696 1.00 62.24 H new ATOM 0 HZ1 LYS A 17 -6.128 -5.410 14.999 1.00 0.32 H new ATOM 0 HZ2 LYS A 17 -6.048 -4.870 13.391 1.00 0.32 H new ATOM 0 HZ3 LYS A 17 -7.449 -5.644 13.959 1.00 0.32 H new TER 344 LYS A 17