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 Set 1.1: A 10 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -161:sc= 0 (180deg=-0.538) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.162 K(o=-0.16,f=-1.6!) 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 7.402 -7.344 -6.208 1.00 72.55 N ATOM 2 CA ASP A 1 6.942 -6.068 -6.743 1.00 73.24 C ATOM 3 C ASP A 1 6.058 -5.343 -5.734 1.00 13.24 C ATOM 4 O ASP A 1 5.173 -5.944 -5.124 1.00 10.31 O ATOM 5 CB ASP A 1 6.174 -6.285 -8.049 1.00 4.24 C ATOM 6 CG ASP A 1 6.781 -7.382 -8.901 1.00 50.35 C ATOM 7 OD1 ASP A 1 6.096 -8.400 -9.134 1.00 22.20 O ATOM 8 OD2 ASP A 1 7.940 -7.221 -9.337 1.00 60.42 O ATOM 0 H1 ASP A 1 8.233 -7.666 -6.745 1.00 72.55 H new ATOM 0 H2 ASP A 1 7.660 -7.228 -5.207 1.00 72.55 H new ATOM 0 H3 ASP A 1 6.642 -8.049 -6.290 1.00 72.55 H new ATOM 0 HA ASP A 1 7.817 -5.450 -6.943 1.00 73.24 H new ATOM 0 HB2 ASP A 1 5.138 -6.537 -7.821 1.00 4.24 H new ATOM 0 HB3 ASP A 1 6.158 -5.355 -8.617 1.00 4.24 H new ATOM 13 N ARG A 2 6.304 -4.048 -5.561 1.00 63.35 N ATOM 14 CA ARG A 2 5.532 -3.242 -4.624 1.00 4.40 C ATOM 15 C ARG A 2 4.775 -2.136 -5.354 1.00 31.05 C ATOM 16 O ARG A 2 3.719 -1.694 -4.903 1.00 55.31 O ATOM 17 CB ARG A 2 6.453 -2.631 -3.566 1.00 12.05 C ATOM 18 CG ARG A 2 7.404 -1.582 -4.118 1.00 23.23 C ATOM 19 CD ARG A 2 6.974 -0.178 -3.724 1.00 44.42 C ATOM 20 NE ARG A 2 7.795 0.364 -2.645 1.00 23.14 N ATOM 21 CZ ARG A 2 9.034 0.813 -2.817 1.00 74.31 C ATOM 22 NH1 ARG A 2 9.591 0.785 -4.020 1.00 14.30 N ATOM 23 NH2 ARG A 2 9.717 1.291 -1.785 1.00 61.22 N ATOM 0 H ARG A 2 7.032 -3.535 -6.058 1.00 63.35 H new ATOM 0 HA ARG A 2 4.808 -3.893 -4.134 1.00 4.40 H new ATOM 0 HB2 ARG A 2 5.844 -2.180 -2.783 1.00 12.05 H new ATOM 0 HB3 ARG A 2 7.034 -3.426 -3.100 1.00 12.05 H new ATOM 0 HG2 ARG A 2 8.412 -1.772 -3.748 1.00 23.23 H new ATOM 0 HG3 ARG A 2 7.443 -1.660 -5.204 1.00 23.23 H new ATOM 0 HD2 ARG A 2 7.038 0.478 -4.592 1.00 44.42 H new ATOM 0 HD3 ARG A 2 5.930 -0.193 -3.412 1.00 44.42 H new ATOM 0 HE ARG A 2 7.395 0.400 -1.707 1.00 23.14 H new ATOM 0 HH11 ARG A 2 9.068 0.418 -4.816 1.00 14.30 H new ATOM 0 HH12 ARG A 2 10.542 1.130 -4.150 1.00 14.30 H new ATOM 0 HH21 ARG A 2 9.291 1.314 -0.858 1.00 61.22 H new ATOM 0 HH22 ARG A 2 10.668 1.635 -1.918 1.00 61.22 H new ATOM 37 N GLN A 3 5.323 -1.695 -6.481 1.00 72.13 N ATOM 38 CA GLN A 3 4.699 -0.641 -7.272 1.00 10.42 C ATOM 39 C GLN A 3 3.239 -0.971 -7.564 1.00 41.05 C ATOM 40 O GLN A 3 2.345 -0.167 -7.297 1.00 23.30 O ATOM 41 CB GLN A 3 5.461 -0.438 -8.583 1.00 20.14 C ATOM 42 CG GLN A 3 5.282 0.947 -9.182 1.00 45.24 C ATOM 43 CD GLN A 3 6.532 1.446 -9.882 1.00 33.23 C ATOM 44 OE1 GLN A 3 6.725 1.211 -11.075 1.00 32.21 O ATOM 45 NE2 GLN A 3 7.388 2.139 -9.141 1.00 44.10 N ATOM 0 H GLN A 3 6.197 -2.051 -6.867 1.00 72.13 H new ATOM 0 HA GLN A 3 4.735 0.282 -6.693 1.00 10.42 H new ATOM 0 HB2 GLN A 3 6.522 -0.615 -8.408 1.00 20.14 H new ATOM 0 HB3 GLN A 3 5.129 -1.183 -9.306 1.00 20.14 H new ATOM 0 HG2 GLN A 3 4.456 0.927 -9.892 1.00 45.24 H new ATOM 0 HG3 GLN A 3 5.008 1.647 -8.393 1.00 45.24 H new ATOM 0 HE21 GLN A 3 7.187 2.310 -8.156 1.00 44.10 H new ATOM 0 HE22 GLN A 3 8.246 2.500 -9.557 1.00 44.10 H new ATOM 54 N ILE A 4 3.005 -2.157 -8.115 1.00 61.31 N ATOM 55 CA ILE A 4 1.653 -2.593 -8.443 1.00 65.41 C ATOM 56 C ILE A 4 0.948 -3.165 -7.218 1.00 54.41 C ATOM 57 O ILE A 4 -0.280 -3.142 -7.128 1.00 71.21 O ATOM 58 CB ILE A 4 1.660 -3.655 -9.559 1.00 54.43 C ATOM 59 CG1 ILE A 4 2.497 -4.864 -9.139 1.00 3.13 C ATOM 60 CG2 ILE A 4 2.193 -3.059 -10.854 1.00 14.43 C ATOM 61 CD1 ILE A 4 2.352 -6.051 -10.065 1.00 31.23 C ATOM 0 H ILE A 4 3.734 -2.833 -8.344 1.00 61.31 H new ATOM 0 HA ILE A 4 1.113 -1.713 -8.793 1.00 65.41 H new ATOM 0 HB ILE A 4 0.636 -3.988 -9.729 1.00 54.43 H new ATOM 0 HG12 ILE A 4 3.546 -4.572 -9.097 1.00 3.13 H new ATOM 0 HG13 ILE A 4 2.209 -5.163 -8.131 1.00 3.13 H new ATOM 0 HG21 ILE A 4 2.192 -3.821 -11.633 1.00 14.43 H new ATOM 0 HG22 ILE A 4 1.559 -2.227 -11.160 1.00 14.43 H new ATOM 0 HG23 ILE A 4 3.211 -2.701 -10.698 1.00 14.43 H new ATOM 0 HD11 ILE A 4 2.974 -6.871 -9.705 1.00 31.23 H new ATOM 0 HD12 ILE A 4 1.310 -6.369 -10.088 1.00 31.23 H new ATOM 0 HD13 ILE A 4 2.668 -5.770 -11.070 1.00 31.23 H new ATOM 73 N LYS A 5 1.732 -3.675 -6.275 1.00 33.13 N ATOM 74 CA LYS A 5 1.184 -4.250 -5.052 1.00 13.11 C ATOM 75 C LYS A 5 1.243 -3.246 -3.905 1.00 24.43 C ATOM 76 O LYS A 5 2.124 -3.322 -3.047 1.00 52.21 O ATOM 77 CB LYS A 5 1.949 -5.520 -4.673 1.00 43.31 C ATOM 78 CG LYS A 5 1.242 -6.801 -5.080 1.00 41.45 C ATOM 79 CD LYS A 5 0.975 -6.839 -6.576 1.00 1.12 C ATOM 80 CE LYS A 5 0.171 -8.069 -6.967 1.00 72.11 C ATOM 81 NZ LYS A 5 -1.277 -7.758 -7.124 1.00 71.23 N ATOM 0 H LYS A 5 2.750 -3.702 -6.334 1.00 33.13 H new ATOM 0 HA LYS A 5 0.140 -4.504 -5.236 1.00 13.11 H new ATOM 0 HB2 LYS A 5 2.933 -5.494 -5.140 1.00 43.31 H new ATOM 0 HB3 LYS A 5 2.108 -5.530 -3.595 1.00 43.31 H new ATOM 0 HG2 LYS A 5 1.851 -7.660 -4.796 1.00 41.45 H new ATOM 0 HG3 LYS A 5 0.300 -6.885 -4.539 1.00 41.45 H new ATOM 0 HD2 LYS A 5 0.435 -5.940 -6.873 1.00 1.12 H new ATOM 0 HD3 LYS A 5 1.922 -6.835 -7.116 1.00 1.12 H new ATOM 0 HE2 LYS A 5 0.559 -8.474 -7.902 1.00 72.11 H new ATOM 0 HE3 LYS A 5 0.296 -8.841 -6.208 1.00 72.11 H new ATOM 0 HZ1 LYS A 5 -1.791 -8.622 -7.391 1.00 71.23 H new ATOM 0 HZ2 LYS A 5 -1.654 -7.395 -6.225 1.00 71.23 H new ATOM 0 HZ3 LYS A 5 -1.399 -7.040 -7.866 1.00 71.23 H new ATOM 95 N ILE A 6 0.301 -2.309 -3.895 1.00 25.32 N ATOM 96 CA ILE A 6 0.246 -1.293 -2.851 1.00 64.22 C ATOM 97 C ILE A 6 -0.945 -1.519 -1.926 1.00 64.22 C ATOM 98 O ILE A 6 -0.872 -1.248 -0.728 1.00 35.45 O ATOM 99 CB ILE A 6 0.156 0.123 -3.449 1.00 3.42 C ATOM 100 CG1 ILE A 6 -0.843 0.149 -4.607 1.00 14.31 C ATOM 101 CG2 ILE A 6 1.527 0.590 -3.915 1.00 23.20 C ATOM 102 CD1 ILE A 6 -0.221 -0.163 -5.950 1.00 2.43 C ATOM 0 H ILE A 6 -0.434 -2.232 -4.598 1.00 25.32 H new ATOM 0 HA ILE A 6 1.169 -1.379 -2.278 1.00 64.22 H new ATOM 0 HB ILE A 6 -0.195 0.806 -2.675 1.00 3.42 H new ATOM 0 HG12 ILE A 6 -1.637 -0.571 -4.407 1.00 14.31 H new ATOM 0 HG13 ILE A 6 -1.309 1.133 -4.652 1.00 14.31 H new ATOM 0 HG21 ILE A 6 1.446 1.593 -4.335 1.00 23.20 H new ATOM 0 HG22 ILE A 6 2.213 0.605 -3.068 1.00 23.20 H new ATOM 0 HG23 ILE A 6 1.905 -0.093 -4.676 1.00 23.20 H new ATOM 0 HD11 ILE A 6 -0.988 -0.126 -6.724 1.00 2.43 H new ATOM 0 HD12 ILE A 6 0.553 0.571 -6.172 1.00 2.43 H new ATOM 0 HD13 ILE A 6 0.221 -1.159 -5.924 1.00 2.43 H new ATOM 114 N TRP A 7 -2.038 -2.018 -2.491 1.00 32.45 N ATOM 115 CA TRP A 7 -3.245 -2.283 -1.716 1.00 32.14 C ATOM 116 C TRP A 7 -3.204 -3.679 -1.103 1.00 3.40 C ATOM 117 O TRP A 7 -3.501 -3.858 0.078 1.00 4.44 O ATOM 118 CB TRP A 7 -4.485 -2.137 -2.599 1.00 34.01 C ATOM 119 CG TRP A 7 -5.744 -1.900 -1.821 1.00 33.32 C ATOM 120 CD1 TRP A 7 -6.409 -0.716 -1.678 1.00 2.33 C ATOM 121 CD2 TRP A 7 -6.488 -2.872 -1.078 1.00 31.21 C ATOM 122 NE1 TRP A 7 -7.521 -0.893 -0.890 1.00 40.24 N ATOM 123 CE2 TRP A 7 -7.593 -2.207 -0.511 1.00 4.14 C ATOM 124 CE3 TRP A 7 -6.330 -4.240 -0.839 1.00 11.25 C ATOM 125 CZ2 TRP A 7 -8.531 -2.864 0.281 1.00 2.00 C ATOM 126 CZ3 TRP A 7 -7.262 -4.890 -0.052 1.00 61.54 C ATOM 127 CH2 TRP A 7 -8.351 -4.203 0.499 1.00 12.11 C ATOM 0 H TRP A 7 -2.114 -2.247 -3.482 1.00 32.45 H new ATOM 0 HA TRP A 7 -3.295 -1.553 -0.908 1.00 32.14 H new ATOM 0 HB2 TRP A 7 -4.333 -1.309 -3.292 1.00 34.01 H new ATOM 0 HB3 TRP A 7 -4.602 -3.039 -3.200 1.00 34.01 H new ATOM 0 HD1 TRP A 7 -6.106 0.222 -2.119 1.00 2.33 H new ATOM 0 HE1 TRP A 7 -8.185 -0.164 -0.630 1.00 40.24 H new ATOM 0 HE3 TRP A 7 -5.495 -4.779 -1.261 1.00 11.25 H new ATOM 0 HZ2 TRP A 7 -9.371 -2.336 0.708 1.00 2.00 H new ATOM 0 HZ3 TRP A 7 -7.148 -5.946 0.141 1.00 61.54 H new ATOM 0 HH2 TRP A 7 -9.063 -4.741 1.108 1.00 12.11 H new ATOM 138 N PHE A 8 -2.834 -4.665 -1.913 1.00 5.01 N ATOM 139 CA PHE A 8 -2.754 -6.045 -1.450 1.00 31.52 C ATOM 140 C PHE A 8 -1.501 -6.265 -0.607 1.00 15.05 C ATOM 141 O PHE A 8 -1.304 -7.339 -0.039 1.00 64.14 O ATOM 142 CB PHE A 8 -2.756 -7.006 -2.641 1.00 23.13 C ATOM 143 CG PHE A 8 -3.989 -7.859 -2.721 1.00 32.30 C ATOM 144 CD1 PHE A 8 -5.042 -7.502 -3.548 1.00 31.14 C ATOM 145 CD2 PHE A 8 -4.096 -9.018 -1.969 1.00 61.43 C ATOM 146 CE1 PHE A 8 -6.179 -8.285 -3.624 1.00 64.21 C ATOM 147 CE2 PHE A 8 -5.230 -9.806 -2.042 1.00 44.40 C ATOM 148 CZ PHE A 8 -6.273 -9.438 -2.869 1.00 43.14 C ATOM 0 H PHE A 8 -2.585 -4.534 -2.893 1.00 5.01 H new ATOM 0 HA PHE A 8 -3.628 -6.244 -0.829 1.00 31.52 H new ATOM 0 HB2 PHE A 8 -2.662 -6.431 -3.562 1.00 23.13 H new ATOM 0 HB3 PHE A 8 -1.880 -7.652 -2.578 1.00 23.13 H new ATOM 0 HD1 PHE A 8 -4.974 -6.601 -4.140 1.00 31.14 H new ATOM 0 HD2 PHE A 8 -3.285 -9.309 -1.319 1.00 61.43 H new ATOM 0 HE1 PHE A 8 -6.993 -7.996 -4.273 1.00 64.21 H new ATOM 0 HE2 PHE A 8 -5.300 -10.708 -1.453 1.00 44.40 H new ATOM 0 HZ PHE A 8 -7.161 -10.051 -2.925 1.00 43.14 H new ATOM 158 N GLN A 9 -0.660 -5.239 -0.530 1.00 64.32 N ATOM 159 CA GLN A 9 0.574 -5.320 0.242 1.00 24.54 C ATOM 160 C GLN A 9 0.288 -5.221 1.737 1.00 23.41 C ATOM 161 O GLN A 9 1.054 -5.722 2.560 1.00 40.32 O ATOM 162 CB GLN A 9 1.539 -4.210 -0.179 1.00 73.30 C ATOM 163 CG GLN A 9 2.589 -3.886 0.871 1.00 51.30 C ATOM 164 CD GLN A 9 3.884 -3.383 0.265 1.00 42.42 C ATOM 165 OE1 GLN A 9 4.001 -3.245 -0.953 1.00 72.23 O ATOM 166 NE2 GLN A 9 4.867 -3.104 1.114 1.00 74.52 N ATOM 0 H GLN A 9 -0.810 -4.342 -0.992 1.00 64.32 H new ATOM 0 HA GLN A 9 1.035 -6.287 0.041 1.00 24.54 H new ATOM 0 HB2 GLN A 9 2.039 -4.505 -1.102 1.00 73.30 H new ATOM 0 HB3 GLN A 9 0.968 -3.308 -0.400 1.00 73.30 H new ATOM 0 HG2 GLN A 9 2.195 -3.133 1.553 1.00 51.30 H new ATOM 0 HG3 GLN A 9 2.792 -4.778 1.464 1.00 51.30 H new ATOM 0 HE21 GLN A 9 4.727 -3.233 2.116 1.00 74.52 H new ATOM 0 HE22 GLN A 9 5.761 -2.761 0.764 1.00 74.52 H new ATOM 175 N ASN A 10 -0.819 -4.572 2.081 1.00 73.11 N ATOM 176 CA ASN A 10 -1.206 -4.407 3.477 1.00 0.33 C ATOM 177 C ASN A 10 -1.436 -5.760 4.142 1.00 32.41 C ATOM 178 O ASN A 10 -1.544 -5.852 5.365 1.00 32.50 O ATOM 179 CB ASN A 10 -2.472 -3.554 3.580 1.00 40.41 C ATOM 180 CG ASN A 10 -2.212 -2.208 4.230 1.00 23.50 C ATOM 181 OD1 ASN A 10 -2.201 -2.090 5.455 1.00 31.44 O ATOM 182 ND2 ASN A 10 -2.000 -1.186 3.409 1.00 13.04 N ATOM 0 H ASN A 10 -1.464 -4.152 1.412 1.00 73.11 H new ATOM 0 HA ASN A 10 -0.392 -3.901 3.996 1.00 0.33 H new ATOM 0 HB2 ASN A 10 -2.884 -3.399 2.583 1.00 40.41 H new ATOM 0 HB3 ASN A 10 -3.224 -4.093 4.156 1.00 40.41 H new ATOM 0 HD21 ASN A 10 -1.819 -0.257 3.788 1.00 13.04 H new ATOM 0 HD22 ASN A 10 -2.018 -1.330 2.399 1.00 13.04 H new ATOM 189 N ARG A 11 -1.510 -6.808 3.328 1.00 23.41 N ATOM 190 CA ARG A 11 -1.728 -8.157 3.837 1.00 64.22 C ATOM 191 C ARG A 11 -0.468 -8.694 4.510 1.00 31.31 C ATOM 192 O ARG A 11 -0.533 -9.610 5.330 1.00 32.13 O ATOM 193 CB ARG A 11 -2.150 -9.091 2.701 1.00 21.44 C ATOM 194 CG ARG A 11 -2.015 -10.566 3.044 1.00 63.01 C ATOM 195 CD ARG A 11 -3.049 -11.405 2.310 1.00 22.40 C ATOM 196 NE ARG A 11 -4.410 -11.094 2.737 1.00 10.53 N ATOM 197 CZ ARG A 11 -4.926 -11.492 3.895 1.00 55.44 C ATOM 198 NH1 ARG A 11 -4.199 -12.213 4.736 1.00 43.11 N ATOM 199 NH2 ARG A 11 -6.173 -11.168 4.212 1.00 14.35 N ATOM 0 H ARG A 11 -1.422 -6.749 2.313 1.00 23.41 H new ATOM 0 HA ARG A 11 -2.525 -8.115 4.579 1.00 64.22 H new ATOM 0 HB2 ARG A 11 -3.186 -8.882 2.436 1.00 21.44 H new ATOM 0 HB3 ARG A 11 -1.545 -8.875 1.820 1.00 21.44 H new ATOM 0 HG2 ARG A 11 -1.014 -10.911 2.784 1.00 63.01 H new ATOM 0 HG3 ARG A 11 -2.130 -10.703 4.119 1.00 63.01 H new ATOM 0 HD2 ARG A 11 -2.958 -11.235 1.237 1.00 22.40 H new ATOM 0 HD3 ARG A 11 -2.847 -12.462 2.484 1.00 22.40 H new ATOM 0 HE ARG A 11 -4.997 -10.541 2.112 1.00 10.53 H new ATOM 0 HH11 ARG A 11 -3.240 -12.464 4.495 1.00 43.11 H new ATOM 0 HH12 ARG A 11 -4.598 -12.517 5.624 1.00 43.11 H new ATOM 0 HH21 ARG A 11 -6.736 -10.613 3.567 1.00 14.35 H new ATOM 0 HH22 ARG A 11 -6.569 -11.474 5.101 1.00 14.35 H new ATOM 213 N ARG A 12 0.677 -8.119 4.157 1.00 13.21 N ATOM 214 CA ARG A 12 1.951 -8.541 4.726 1.00 41.24 C ATOM 215 C ARG A 12 1.964 -8.342 6.238 1.00 31.35 C ATOM 216 O ARG A 12 2.747 -8.970 6.950 1.00 24.20 O ATOM 217 CB ARG A 12 3.102 -7.760 4.088 1.00 12.32 C ATOM 218 CG ARG A 12 4.396 -7.824 4.883 1.00 34.12 C ATOM 219 CD ARG A 12 5.612 -7.705 3.978 1.00 31.04 C ATOM 220 NE ARG A 12 6.086 -9.009 3.524 1.00 71.50 N ATOM 221 CZ ARG A 12 6.878 -9.178 2.471 1.00 52.43 C ATOM 222 NH1 ARG A 12 7.282 -8.129 1.767 1.00 25.24 N ATOM 223 NH2 ARG A 12 7.267 -10.397 2.120 1.00 52.34 N ATOM 0 H ARG A 12 0.748 -7.360 3.480 1.00 13.21 H new ATOM 0 HA ARG A 12 2.080 -9.603 4.516 1.00 41.24 H new ATOM 0 HB2 ARG A 12 3.282 -8.149 3.086 1.00 12.32 H new ATOM 0 HB3 ARG A 12 2.805 -6.717 3.977 1.00 12.32 H new ATOM 0 HG2 ARG A 12 4.411 -7.022 5.621 1.00 34.12 H new ATOM 0 HG3 ARG A 12 4.441 -8.764 5.433 1.00 34.12 H new ATOM 0 HD2 ARG A 12 5.362 -7.089 3.114 1.00 31.04 H new ATOM 0 HD3 ARG A 12 6.413 -7.194 4.512 1.00 31.04 H new ATOM 0 HE ARG A 12 5.793 -9.836 4.044 1.00 71.50 H new ATOM 0 HH11 ARG A 12 6.985 -7.191 2.034 1.00 25.24 H new ATOM 0 HH12 ARG A 12 7.890 -8.261 0.959 1.00 25.24 H new ATOM 0 HH21 ARG A 12 6.958 -11.206 2.659 1.00 52.34 H new ATOM 0 HH22 ARG A 12 7.875 -10.525 1.311 1.00 52.34 H new ATOM 237 N MET A 13 1.091 -7.464 6.722 1.00 22.43 N ATOM 238 CA MET A 13 1.002 -7.184 8.151 1.00 41.14 C ATOM 239 C MET A 13 -0.365 -7.582 8.698 1.00 2.35 C ATOM 240 O MET A 13 -0.530 -7.777 9.903 1.00 64.12 O ATOM 241 CB MET A 13 1.259 -5.700 8.418 1.00 43.45 C ATOM 242 CG MET A 13 0.762 -4.787 7.308 1.00 71.51 C ATOM 243 SD MET A 13 1.055 -3.043 7.659 1.00 73.31 S ATOM 244 CE MET A 13 -0.444 -2.619 8.543 1.00 73.42 C ATOM 0 H MET A 13 0.436 -6.935 6.147 1.00 22.43 H new ATOM 0 HA MET A 13 1.764 -7.774 8.660 1.00 41.14 H new ATOM 0 HB2 MET A 13 0.775 -5.418 9.353 1.00 43.45 H new ATOM 0 HB3 MET A 13 2.329 -5.544 8.554 1.00 43.45 H new ATOM 0 HG2 MET A 13 1.257 -5.054 6.374 1.00 71.51 H new ATOM 0 HG3 MET A 13 -0.306 -4.949 7.160 1.00 71.51 H new ATOM 0 HE1 MET A 13 -0.413 -1.568 8.829 1.00 73.42 H new ATOM 0 HE2 MET A 13 -1.307 -2.795 7.901 1.00 73.42 H new ATOM 0 HE3 MET A 13 -0.525 -3.236 9.438 1.00 73.42 H new ATOM 254 N LYS A 14 -1.343 -7.700 7.807 1.00 10.31 N ATOM 255 CA LYS A 14 -2.696 -8.075 8.200 1.00 20.13 C ATOM 256 C LYS A 14 -2.814 -9.587 8.367 1.00 14.42 C ATOM 257 O LYS A 14 -3.804 -10.190 7.952 1.00 23.44 O ATOM 258 CB LYS A 14 -3.706 -7.585 7.160 1.00 61.51 C ATOM 259 CG LYS A 14 -4.986 -7.037 7.766 1.00 31.11 C ATOM 260 CD LYS A 14 -5.182 -5.570 7.423 1.00 5.21 C ATOM 261 CE LYS A 14 -5.922 -4.833 8.529 1.00 41.24 C ATOM 262 NZ LYS A 14 -7.241 -4.320 8.066 1.00 12.31 N ATOM 0 H LYS A 14 -1.224 -7.541 6.807 1.00 10.31 H new ATOM 0 HA LYS A 14 -2.914 -7.603 9.158 1.00 20.13 H new ATOM 0 HB2 LYS A 14 -3.241 -6.809 6.552 1.00 61.51 H new ATOM 0 HB3 LYS A 14 -3.954 -8.409 6.491 1.00 61.51 H new ATOM 0 HG2 LYS A 14 -5.837 -7.613 7.403 1.00 31.11 H new ATOM 0 HG3 LYS A 14 -4.958 -7.158 8.849 1.00 31.11 H new ATOM 0 HD2 LYS A 14 -4.212 -5.101 7.258 1.00 5.21 H new ATOM 0 HD3 LYS A 14 -5.740 -5.485 6.491 1.00 5.21 H new ATOM 0 HE2 LYS A 14 -6.070 -5.503 9.376 1.00 41.24 H new ATOM 0 HE3 LYS A 14 -5.312 -4.001 8.882 1.00 41.24 H new ATOM 0 HZ1 LYS A 14 -7.714 -3.824 8.848 1.00 12.31 H new ATOM 0 HZ2 LYS A 14 -7.099 -3.661 7.274 1.00 12.31 H new ATOM 0 HZ3 LYS A 14 -7.832 -5.116 7.752 1.00 12.31 H new ATOM 276 N TRP A 15 -1.801 -10.191 8.978 1.00 55.34 N ATOM 277 CA TRP A 15 -1.794 -11.632 9.200 1.00 23.14 C ATOM 278 C TRP A 15 -2.259 -11.967 10.613 1.00 21.12 C ATOM 279 O TRP A 15 -2.869 -13.011 10.846 1.00 54.32 O ATOM 280 CB TRP A 15 -0.392 -12.198 8.964 1.00 14.20 C ATOM 281 CG TRP A 15 -0.399 -13.562 8.343 1.00 54.34 C ATOM 282 CD1 TRP A 15 -0.849 -14.719 8.911 1.00 22.23 C ATOM 283 CD2 TRP A 15 0.066 -13.910 7.034 1.00 1.41 C ATOM 284 NE1 TRP A 15 -0.691 -15.766 8.035 1.00 4.21 N ATOM 285 CE2 TRP A 15 -0.132 -15.295 6.876 1.00 33.32 C ATOM 286 CE3 TRP A 15 0.629 -13.185 5.980 1.00 62.51 C ATOM 287 CZ2 TRP A 15 0.214 -15.968 5.707 1.00 21.04 C ATOM 288 CZ3 TRP A 15 0.973 -13.855 4.821 1.00 53.32 C ATOM 289 CH2 TRP A 15 0.764 -15.234 4.692 1.00 73.25 C ATOM 0 H TRP A 15 -0.975 -9.706 9.328 1.00 55.34 H new ATOM 0 HA TRP A 15 -2.486 -12.087 8.492 1.00 23.14 H new ATOM 0 HB2 TRP A 15 0.164 -11.516 8.320 1.00 14.20 H new ATOM 0 HB3 TRP A 15 0.139 -12.242 9.915 1.00 14.20 H new ATOM 0 HD1 TRP A 15 -1.268 -14.800 9.903 1.00 22.23 H new ATOM 0 HE1 TRP A 15 -0.948 -16.736 8.218 1.00 4.21 H new ATOM 0 HE3 TRP A 15 0.792 -12.121 6.069 1.00 62.51 H new ATOM 0 HZ2 TRP A 15 0.054 -17.031 5.605 1.00 21.04 H new ATOM 0 HZ3 TRP A 15 1.411 -13.306 4.001 1.00 53.32 H new ATOM 0 HH2 TRP A 15 1.043 -15.728 3.773 1.00 73.25 H new ATOM 300 N LYS A 16 -1.967 -11.076 11.554 1.00 11.25 N ATOM 301 CA LYS A 16 -2.357 -11.276 12.945 1.00 3.33 C ATOM 302 C LYS A 16 -3.863 -11.483 13.064 1.00 72.12 C ATOM 303 O LYS A 16 -4.334 -12.204 13.944 1.00 0.31 O ATOM 304 CB LYS A 16 -1.928 -10.076 13.794 1.00 60.51 C ATOM 305 CG LYS A 16 -2.508 -8.756 13.318 1.00 42.14 C ATOM 306 CD LYS A 16 -3.855 -8.474 13.962 1.00 41.25 C ATOM 307 CE LYS A 16 -3.819 -7.202 14.795 1.00 22.12 C ATOM 308 NZ LYS A 16 -4.834 -7.224 15.884 1.00 13.22 N ATOM 0 H LYS A 16 -1.461 -10.208 11.379 1.00 11.25 H new ATOM 0 HA LYS A 16 -1.855 -12.171 13.311 1.00 3.33 H new ATOM 0 HB2 LYS A 16 -2.232 -10.245 14.827 1.00 60.51 H new ATOM 0 HB3 LYS A 16 -0.840 -10.008 13.789 1.00 60.51 H new ATOM 0 HG2 LYS A 16 -1.815 -7.948 13.552 1.00 42.14 H new ATOM 0 HG3 LYS A 16 -2.619 -8.776 12.234 1.00 42.14 H new ATOM 0 HD2 LYS A 16 -4.617 -8.382 13.188 1.00 41.25 H new ATOM 0 HD3 LYS A 16 -4.141 -9.315 14.593 1.00 41.25 H new ATOM 0 HE2 LYS A 16 -2.826 -7.078 15.227 1.00 22.12 H new ATOM 0 HE3 LYS A 16 -3.996 -6.341 14.151 1.00 22.12 H new ATOM 0 HZ1 LYS A 16 -4.778 -6.340 16.429 1.00 13.22 H new ATOM 0 HZ2 LYS A 16 -5.784 -7.316 15.471 1.00 13.22 H new ATOM 0 HZ3 LYS A 16 -4.650 -8.031 16.514 1.00 13.22 H new ATOM 322 N LYS A 17 -4.615 -10.848 12.171 1.00 33.21 N ATOM 323 CA LYS A 17 -6.069 -10.965 12.173 1.00 3.21 C ATOM 324 C LYS A 17 -6.501 -12.388 11.835 1.00 21.11 C ATOM 325 O LYS A 17 -6.888 -13.156 12.717 1.00 45.33 O ATOM 326 CB LYS A 17 -6.681 -9.983 11.172 1.00 70.15 C ATOM 327 CG LYS A 17 -7.665 -9.010 11.797 1.00 34.34 C ATOM 328 CD LYS A 17 -8.980 -9.690 12.139 1.00 35.54 C ATOM 329 CE LYS A 17 -9.494 -9.256 13.504 1.00 73.44 C ATOM 330 NZ LYS A 17 -10.982 -9.194 13.542 1.00 23.30 N ATOM 0 H LYS A 17 -4.242 -10.247 11.436 1.00 33.21 H new ATOM 0 HA LYS A 17 -6.427 -10.724 13.174 1.00 3.21 H new ATOM 0 HB2 LYS A 17 -5.880 -9.419 10.693 1.00 70.15 H new ATOM 0 HB3 LYS A 17 -7.188 -10.545 10.388 1.00 70.15 H new ATOM 0 HG2 LYS A 17 -7.230 -8.581 12.700 1.00 34.34 H new ATOM 0 HG3 LYS A 17 -7.849 -8.185 11.109 1.00 34.34 H new ATOM 0 HD2 LYS A 17 -9.722 -9.453 11.377 1.00 35.54 H new ATOM 0 HD3 LYS A 17 -8.845 -10.772 12.127 1.00 35.54 H new ATOM 0 HE2 LYS A 17 -9.140 -9.953 14.264 1.00 73.44 H new ATOM 0 HE3 LYS A 17 -9.083 -8.277 13.753 1.00 73.44 H new ATOM 0 HZ1 LYS A 17 -11.293 -8.895 14.488 1.00 23.30 H new ATOM 0 HZ2 LYS A 17 -11.319 -8.510 12.834 1.00 23.30 H new ATOM 0 HZ3 LYS A 17 -11.374 -10.134 13.330 1.00 23.30 H new TER 344 LYS A 17