USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 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+ -111:sc= -4.92! (180deg=-7.84!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -144:sc= 0.493 (180deg=-0.827) USER MOD Single : A 9 GLN : amide:sc= -1.82 K(o=-1.8,f=-2.8) USER MOD Single : A 10 ASN : amide:sc= -0.421 K(o=-0.42,f=-5.5!) 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+ 158:sc= -0.127 (180deg=-0.704) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.718 1.118 -2.628 1.00 45.23 N ATOM 2 CA ASP A 1 3.016 0.736 -2.083 1.00 11.32 C ATOM 3 C ASP A 1 4.116 0.906 -3.126 1.00 55.43 C ATOM 4 O ASP A 1 4.837 1.904 -3.125 1.00 25.44 O ATOM 5 CB ASP A 1 2.981 -0.712 -1.593 1.00 35.05 C ATOM 6 CG ASP A 1 2.485 -0.828 -0.165 1.00 15.04 C ATOM 7 OD1 ASP A 1 2.655 -1.909 0.437 1.00 22.13 O ATOM 8 OD2 ASP A 1 1.926 0.163 0.351 1.00 24.44 O ATOM 0 H1 ASP A 1 1.392 1.992 -2.168 1.00 45.23 H new ATOM 0 H2 ASP A 1 1.805 1.277 -3.652 1.00 45.23 H new ATOM 0 H3 ASP A 1 1.031 0.358 -2.453 1.00 45.23 H new ATOM 0 HA ASP A 1 3.235 1.392 -1.240 1.00 11.32 H new ATOM 0 HB2 ASP A 1 2.336 -1.298 -2.247 1.00 35.05 H new ATOM 0 HB3 ASP A 1 3.981 -1.141 -1.663 1.00 35.05 H new ATOM 13 N ARG A 2 4.237 -0.074 -4.015 1.00 44.13 N ATOM 14 CA ARG A 2 5.251 -0.034 -5.063 1.00 15.31 C ATOM 15 C ARG A 2 4.606 -0.097 -6.445 1.00 5.32 C ATOM 16 O ARG A 2 4.364 0.933 -7.074 1.00 34.14 O ATOM 17 CB ARG A 2 6.235 -1.192 -4.894 1.00 64.12 C ATOM 18 CG ARG A 2 7.240 -0.979 -3.774 1.00 30.24 C ATOM 19 CD ARG A 2 8.079 -2.225 -3.533 1.00 54.32 C ATOM 20 NE ARG A 2 8.242 -2.508 -2.110 1.00 2.02 N ATOM 21 CZ ARG A 2 8.827 -3.605 -1.641 1.00 45.53 C ATOM 22 NH1 ARG A 2 9.303 -4.516 -2.479 1.00 14.11 N ATOM 23 NH2 ARG A 2 8.939 -3.791 -0.332 1.00 52.13 N ATOM 0 H ARG A 2 3.646 -0.905 -4.031 1.00 44.13 H new ATOM 0 HA ARG A 2 5.792 0.908 -4.976 1.00 15.31 H new ATOM 0 HB2 ARG A 2 5.676 -2.107 -4.700 1.00 64.12 H new ATOM 0 HB3 ARG A 2 6.773 -1.340 -5.830 1.00 64.12 H new ATOM 0 HG2 ARG A 2 7.893 -0.142 -4.024 1.00 30.24 H new ATOM 0 HG3 ARG A 2 6.714 -0.711 -2.858 1.00 30.24 H new ATOM 0 HD2 ARG A 2 7.609 -3.079 -4.021 1.00 54.32 H new ATOM 0 HD3 ARG A 2 9.059 -2.096 -3.992 1.00 54.32 H new ATOM 0 HE ARG A 2 7.887 -1.826 -1.439 1.00 2.02 H new ATOM 0 HH11 ARG A 2 9.220 -4.375 -3.486 1.00 14.11 H new ATOM 0 HH12 ARG A 2 9.752 -5.357 -2.117 1.00 14.11 H new ATOM 0 HH21 ARG A 2 8.576 -3.091 0.315 1.00 52.13 H new ATOM 0 HH22 ARG A 2 9.388 -4.634 0.027 1.00 52.13 H new ATOM 37 N GLN A 3 4.334 -1.311 -6.910 1.00 34.40 N ATOM 38 CA GLN A 3 3.719 -1.508 -8.218 1.00 1.14 C ATOM 39 C GLN A 3 2.416 -2.291 -8.095 1.00 1.23 C ATOM 40 O GLN A 3 1.328 -1.716 -8.151 1.00 22.52 O ATOM 41 CB GLN A 3 4.683 -2.242 -9.152 1.00 55.42 C ATOM 42 CG GLN A 3 4.073 -2.595 -10.499 1.00 35.41 C ATOM 43 CD GLN A 3 4.853 -2.017 -11.663 1.00 72.20 C ATOM 44 OE1 GLN A 3 5.858 -2.583 -12.093 1.00 44.43 O ATOM 45 NE2 GLN A 3 4.392 -0.884 -12.180 1.00 44.00 N ATOM 0 H GLN A 3 4.529 -2.173 -6.401 1.00 34.40 H new ATOM 0 HA GLN A 3 3.493 -0.527 -8.637 1.00 1.14 H new ATOM 0 HB2 GLN A 3 5.564 -1.621 -9.313 1.00 55.42 H new ATOM 0 HB3 GLN A 3 5.022 -3.156 -8.665 1.00 55.42 H new ATOM 0 HG2 GLN A 3 4.028 -3.679 -10.600 1.00 35.41 H new ATOM 0 HG3 GLN A 3 3.047 -2.228 -10.536 1.00 35.41 H new ATOM 0 HE21 GLN A 3 3.555 -0.450 -11.792 1.00 44.00 H new ATOM 0 HE22 GLN A 3 4.875 -0.448 -12.966 1.00 44.00 H new ATOM 54 N ILE A 4 2.534 -3.604 -7.927 1.00 50.43 N ATOM 55 CA ILE A 4 1.365 -4.464 -7.796 1.00 21.42 C ATOM 56 C ILE A 4 1.166 -4.904 -6.349 1.00 53.52 C ATOM 57 O ILE A 4 0.071 -5.307 -5.956 1.00 71.22 O ATOM 58 CB ILE A 4 1.483 -5.714 -8.688 1.00 60.12 C ATOM 59 CG1 ILE A 4 2.712 -6.535 -8.293 1.00 61.43 C ATOM 60 CG2 ILE A 4 1.556 -5.313 -10.154 1.00 72.20 C ATOM 61 CD1 ILE A 4 2.748 -7.910 -8.924 1.00 3.13 C ATOM 0 H ILE A 4 3.427 -4.095 -7.878 1.00 50.43 H new ATOM 0 HA ILE A 4 0.504 -3.878 -8.117 1.00 21.42 H new ATOM 0 HB ILE A 4 0.596 -6.331 -8.544 1.00 60.12 H new ATOM 0 HG12 ILE A 4 3.611 -5.989 -8.579 1.00 61.43 H new ATOM 0 HG13 ILE A 4 2.735 -6.641 -7.208 1.00 61.43 H new ATOM 0 HG21 ILE A 4 1.639 -6.207 -10.772 1.00 72.20 H new ATOM 0 HG22 ILE A 4 0.654 -4.766 -10.427 1.00 72.20 H new ATOM 0 HG23 ILE A 4 2.428 -4.678 -10.315 1.00 72.20 H new ATOM 0 HD11 ILE A 4 3.646 -8.436 -8.600 1.00 3.13 H new ATOM 0 HD12 ILE A 4 1.867 -8.474 -8.618 1.00 3.13 H new ATOM 0 HD13 ILE A 4 2.757 -7.812 -10.010 1.00 3.13 H new ATOM 73 N LYS A 5 2.231 -4.821 -5.559 1.00 51.53 N ATOM 74 CA LYS A 5 2.174 -5.206 -4.154 1.00 41.03 C ATOM 75 C LYS A 5 1.080 -4.435 -3.422 1.00 43.24 C ATOM 76 O LYS A 5 0.616 -4.854 -2.362 1.00 23.04 O ATOM 77 CB LYS A 5 3.526 -4.958 -3.481 1.00 13.40 C ATOM 78 CG LYS A 5 3.781 -3.498 -3.149 1.00 14.44 C ATOM 79 CD LYS A 5 5.124 -3.308 -2.464 1.00 50.34 C ATOM 80 CE LYS A 5 5.084 -3.776 -1.018 1.00 12.02 C ATOM 81 NZ LYS A 5 5.461 -2.689 -0.072 1.00 54.13 N ATOM 0 H LYS A 5 3.145 -4.490 -5.868 1.00 51.53 H new ATOM 0 HA LYS A 5 1.940 -6.269 -4.104 1.00 41.03 H new ATOM 0 HB2 LYS A 5 3.579 -5.545 -2.564 1.00 13.40 H new ATOM 0 HB3 LYS A 5 4.320 -5.317 -4.136 1.00 13.40 H new ATOM 0 HG2 LYS A 5 3.751 -2.905 -4.063 1.00 14.44 H new ATOM 0 HG3 LYS A 5 2.986 -3.127 -2.502 1.00 14.44 H new ATOM 0 HD2 LYS A 5 5.891 -3.862 -3.005 1.00 50.34 H new ATOM 0 HD3 LYS A 5 5.406 -2.256 -2.499 1.00 50.34 H new ATOM 0 HE2 LYS A 5 4.082 -4.133 -0.780 1.00 12.02 H new ATOM 0 HE3 LYS A 5 5.762 -4.620 -0.891 1.00 12.02 H new ATOM 0 HZ1 LYS A 5 5.998 -3.091 0.723 1.00 54.13 H new ATOM 0 HZ2 LYS A 5 6.047 -1.987 -0.566 1.00 54.13 H new ATOM 0 HZ3 LYS A 5 4.601 -2.229 0.289 1.00 54.13 H new ATOM 95 N ILE A 6 0.672 -3.308 -3.996 1.00 4.21 N ATOM 96 CA ILE A 6 -0.369 -2.481 -3.399 1.00 4.44 C ATOM 97 C ILE A 6 -1.575 -3.322 -2.995 1.00 1.50 C ATOM 98 O ILE A 6 -2.257 -3.017 -2.017 1.00 14.41 O ATOM 99 CB ILE A 6 -0.829 -1.372 -4.363 1.00 54.02 C ATOM 100 CG1 ILE A 6 -1.495 -1.984 -5.598 1.00 4.02 C ATOM 101 CG2 ILE A 6 0.349 -0.499 -4.768 1.00 12.42 C ATOM 102 CD1 ILE A 6 -2.993 -2.139 -5.462 1.00 52.14 C ATOM 0 H ILE A 6 1.046 -2.947 -4.873 1.00 4.21 H new ATOM 0 HA ILE A 6 0.064 -2.021 -2.510 1.00 4.44 H new ATOM 0 HB ILE A 6 -1.560 -0.746 -3.851 1.00 54.02 H new ATOM 0 HG12 ILE A 6 -1.280 -1.359 -6.464 1.00 4.02 H new ATOM 0 HG13 ILE A 6 -1.053 -2.961 -5.793 1.00 4.02 H new ATOM 0 HG21 ILE A 6 0.007 0.280 -5.449 1.00 12.42 H new ATOM 0 HG22 ILE A 6 0.784 -0.039 -3.880 1.00 12.42 H new ATOM 0 HG23 ILE A 6 1.102 -1.111 -5.265 1.00 12.42 H new ATOM 0 HD11 ILE A 6 -3.398 -2.578 -6.374 1.00 52.14 H new ATOM 0 HD12 ILE A 6 -3.216 -2.789 -4.616 1.00 52.14 H new ATOM 0 HD13 ILE A 6 -3.447 -1.161 -5.298 1.00 52.14 H new ATOM 114 N TRP A 7 -1.830 -4.381 -3.753 1.00 74.34 N ATOM 115 CA TRP A 7 -2.954 -5.268 -3.473 1.00 70.25 C ATOM 116 C TRP A 7 -2.615 -6.237 -2.346 1.00 70.11 C ATOM 117 O TRP A 7 -3.367 -6.368 -1.380 1.00 20.10 O ATOM 118 CB TRP A 7 -3.342 -6.046 -4.732 1.00 21.31 C ATOM 119 CG TRP A 7 -4.752 -6.552 -4.706 1.00 75.32 C ATOM 120 CD1 TRP A 7 -5.210 -7.672 -4.071 1.00 52.45 C ATOM 121 CD2 TRP A 7 -5.888 -5.958 -5.345 1.00 22.13 C ATOM 122 NE1 TRP A 7 -6.562 -7.809 -4.277 1.00 41.01 N ATOM 123 CE2 TRP A 7 -7.002 -6.770 -5.054 1.00 64.22 C ATOM 124 CE3 TRP A 7 -6.073 -4.818 -6.132 1.00 25.33 C ATOM 125 CZ2 TRP A 7 -8.279 -6.477 -5.525 1.00 22.43 C ATOM 126 CZ3 TRP A 7 -7.341 -4.529 -6.598 1.00 62.32 C ATOM 127 CH2 TRP A 7 -8.431 -5.355 -6.293 1.00 63.31 C ATOM 0 H TRP A 7 -1.275 -4.647 -4.566 1.00 74.34 H new ATOM 0 HA TRP A 7 -3.799 -4.655 -3.158 1.00 70.25 H new ATOM 0 HB2 TRP A 7 -3.210 -5.404 -5.603 1.00 21.31 H new ATOM 0 HB3 TRP A 7 -2.663 -6.890 -4.853 1.00 21.31 H new ATOM 0 HD1 TRP A 7 -4.600 -8.350 -3.493 1.00 52.45 H new ATOM 0 HE1 TRP A 7 -7.144 -8.562 -3.911 1.00 41.01 H new ATOM 0 HE3 TRP A 7 -5.239 -4.174 -6.372 1.00 25.33 H new ATOM 0 HZ2 TRP A 7 -9.120 -7.113 -5.292 1.00 22.43 H new ATOM 0 HZ3 TRP A 7 -7.495 -3.651 -7.208 1.00 62.32 H new ATOM 0 HH2 TRP A 7 -9.410 -5.101 -6.672 1.00 63.31 H new ATOM 138 N PHE A 8 -1.479 -6.914 -2.475 1.00 62.10 N ATOM 139 CA PHE A 8 -1.041 -7.872 -1.466 1.00 70.05 C ATOM 140 C PHE A 8 -0.821 -7.184 -0.122 1.00 63.23 C ATOM 141 O PHE A 8 -0.766 -7.838 0.919 1.00 52.12 O ATOM 142 CB PHE A 8 0.248 -8.564 -1.915 1.00 73.13 C ATOM 143 CG PHE A 8 0.018 -9.909 -2.543 1.00 45.05 C ATOM 144 CD1 PHE A 8 0.695 -11.027 -2.084 1.00 62.32 C ATOM 145 CD2 PHE A 8 -0.873 -10.055 -3.594 1.00 15.32 C ATOM 146 CE1 PHE A 8 0.486 -12.267 -2.660 1.00 3.52 C ATOM 147 CE2 PHE A 8 -1.087 -11.291 -4.173 1.00 22.30 C ATOM 148 CZ PHE A 8 -0.405 -12.398 -3.706 1.00 72.33 C ATOM 0 H PHE A 8 -0.845 -6.817 -3.268 1.00 62.10 H new ATOM 0 HA PHE A 8 -1.824 -8.620 -1.347 1.00 70.05 H new ATOM 0 HB2 PHE A 8 0.766 -7.923 -2.628 1.00 73.13 H new ATOM 0 HB3 PHE A 8 0.907 -8.681 -1.055 1.00 73.13 H new ATOM 0 HD1 PHE A 8 1.394 -10.929 -1.267 1.00 62.32 H new ATOM 0 HD2 PHE A 8 -1.407 -9.192 -3.965 1.00 15.32 H new ATOM 0 HE1 PHE A 8 1.019 -13.131 -2.292 1.00 3.52 H new ATOM 0 HE2 PHE A 8 -1.787 -11.392 -4.990 1.00 22.30 H new ATOM 0 HZ PHE A 8 -0.569 -13.365 -4.159 1.00 72.33 H new ATOM 158 N GLN A 9 -0.694 -5.861 -0.155 1.00 73.50 N ATOM 159 CA GLN A 9 -0.478 -5.085 1.060 1.00 35.01 C ATOM 160 C GLN A 9 -1.589 -5.341 2.074 1.00 3.10 C ATOM 161 O GLN A 9 -1.380 -5.222 3.280 1.00 11.15 O ATOM 162 CB GLN A 9 -0.406 -3.593 0.731 1.00 11.10 C ATOM 163 CG GLN A 9 -0.740 -2.693 1.910 1.00 73.02 C ATOM 164 CD GLN A 9 -0.017 -1.362 1.851 1.00 14.21 C ATOM 165 OE1 GLN A 9 1.082 -1.215 2.386 1.00 60.21 O ATOM 166 NE2 GLN A 9 -0.632 -0.382 1.199 1.00 73.12 N ATOM 0 H GLN A 9 -0.737 -5.305 -1.009 1.00 73.50 H new ATOM 0 HA GLN A 9 0.469 -5.399 1.499 1.00 35.01 H new ATOM 0 HB2 GLN A 9 0.597 -3.356 0.376 1.00 11.10 H new ATOM 0 HB3 GLN A 9 -1.093 -3.376 -0.087 1.00 11.10 H new ATOM 0 HG2 GLN A 9 -1.815 -2.517 1.935 1.00 73.02 H new ATOM 0 HG3 GLN A 9 -0.479 -3.203 2.837 1.00 73.02 H new ATOM 0 HE21 GLN A 9 -1.543 -0.548 0.770 1.00 73.12 H new ATOM 0 HE22 GLN A 9 -0.194 0.536 1.127 1.00 73.12 H new ATOM 175 N ASN A 10 -2.769 -5.693 1.575 1.00 14.41 N ATOM 176 CA ASN A 10 -3.913 -5.964 2.438 1.00 74.41 C ATOM 177 C ASN A 10 -3.571 -7.028 3.477 1.00 63.14 C ATOM 178 O ASN A 10 -4.250 -7.157 4.495 1.00 73.41 O ATOM 179 CB ASN A 10 -5.112 -6.419 1.603 1.00 50.35 C ATOM 180 CG ASN A 10 -4.867 -7.748 0.915 1.00 32.24 C ATOM 181 OD1 ASN A 10 -3.723 -8.137 0.682 1.00 61.53 O ATOM 182 ND2 ASN A 10 -5.945 -8.452 0.588 1.00 43.02 N ATOM 0 H ASN A 10 -2.958 -5.797 0.578 1.00 14.41 H new ATOM 0 HA ASN A 10 -4.170 -5.041 2.959 1.00 74.41 H new ATOM 0 HB2 ASN A 10 -5.988 -6.502 2.246 1.00 50.35 H new ATOM 0 HB3 ASN A 10 -5.338 -5.661 0.853 1.00 50.35 H new ATOM 0 HD21 ASN A 10 -5.843 -9.355 0.124 1.00 43.02 H new ATOM 0 HD22 ASN A 10 -6.874 -8.090 0.801 1.00 43.02 H new ATOM 189 N ARG A 11 -2.512 -7.787 3.212 1.00 52.24 N ATOM 190 CA ARG A 11 -2.079 -8.840 4.123 1.00 55.54 C ATOM 191 C ARG A 11 -0.646 -8.601 4.588 1.00 40.51 C ATOM 192 O ARG A 11 0.097 -9.546 4.852 1.00 11.14 O ATOM 193 CB ARG A 11 -2.185 -10.206 3.444 1.00 75.33 C ATOM 194 CG ARG A 11 -1.257 -10.367 2.251 1.00 74.42 C ATOM 195 CD ARG A 11 -1.027 -11.833 1.919 1.00 65.33 C ATOM 196 NE ARG A 11 -1.396 -12.147 0.541 1.00 62.10 N ATOM 197 CZ ARG A 11 -2.650 -12.315 0.136 1.00 1.23 C ATOM 198 NH1 ARG A 11 -3.650 -12.199 0.999 1.00 4.14 N ATOM 199 NH2 ARG A 11 -2.906 -12.599 -1.134 1.00 41.54 N ATOM 0 H ARG A 11 -1.938 -7.692 2.374 1.00 52.24 H new ATOM 0 HA ARG A 11 -2.733 -8.823 4.995 1.00 55.54 H new ATOM 0 HB2 ARG A 11 -1.962 -10.984 4.175 1.00 75.33 H new ATOM 0 HB3 ARG A 11 -3.213 -10.361 3.117 1.00 75.33 H new ATOM 0 HG2 ARG A 11 -1.683 -9.859 1.386 1.00 74.42 H new ATOM 0 HG3 ARG A 11 -0.302 -9.887 2.464 1.00 74.42 H new ATOM 0 HD2 ARG A 11 0.023 -12.080 2.078 1.00 65.33 H new ATOM 0 HD3 ARG A 11 -1.608 -12.454 2.600 1.00 65.33 H new ATOM 0 HE ARG A 11 -0.650 -12.243 -0.148 1.00 62.10 H new ATOM 0 HH11 ARG A 11 -3.457 -11.980 1.976 1.00 4.14 H new ATOM 0 HH12 ARG A 11 -4.612 -12.328 0.685 1.00 4.14 H new ATOM 0 HH21 ARG A 11 -2.140 -12.689 -1.801 1.00 41.54 H new ATOM 0 HH22 ARG A 11 -3.869 -12.728 -1.444 1.00 41.54 H new ATOM 213 N ARG A 12 -0.265 -7.331 4.685 1.00 64.14 N ATOM 214 CA ARG A 12 1.080 -6.968 5.116 1.00 71.10 C ATOM 215 C ARG A 12 1.444 -7.678 6.417 1.00 71.35 C ATOM 216 O ARG A 12 2.139 -8.694 6.407 1.00 53.10 O ATOM 217 CB ARG A 12 1.187 -5.453 5.302 1.00 22.52 C ATOM 218 CG ARG A 12 1.845 -4.741 4.132 1.00 62.02 C ATOM 219 CD ARG A 12 3.030 -3.903 4.585 1.00 43.31 C ATOM 220 NE ARG A 12 4.208 -4.722 4.856 1.00 24.02 N ATOM 221 CZ ARG A 12 4.941 -5.293 3.907 1.00 71.14 C ATOM 222 NH1 ARG A 12 4.618 -5.135 2.630 1.00 3.44 N ATOM 223 NH2 ARG A 12 5.999 -6.024 4.233 1.00 61.32 N ATOM 0 H ARG A 12 -0.868 -6.537 4.471 1.00 64.14 H new ATOM 0 HA ARG A 12 1.780 -7.283 4.342 1.00 71.10 H new ATOM 0 HB2 ARG A 12 0.188 -5.042 5.451 1.00 22.52 H new ATOM 0 HB3 ARG A 12 1.756 -5.246 6.209 1.00 22.52 H new ATOM 0 HG2 ARG A 12 2.177 -5.475 3.398 1.00 62.02 H new ATOM 0 HG3 ARG A 12 1.114 -4.102 3.636 1.00 62.02 H new ATOM 0 HD2 ARG A 12 3.269 -3.168 3.817 1.00 43.31 H new ATOM 0 HD3 ARG A 12 2.759 -3.349 5.484 1.00 43.31 H new ATOM 0 HE ARG A 12 4.483 -4.863 5.828 1.00 24.02 H new ATOM 0 HH11 ARG A 12 3.805 -4.574 2.375 1.00 3.44 H new ATOM 0 HH12 ARG A 12 5.183 -5.575 1.903 1.00 3.44 H new ATOM 0 HH21 ARG A 12 6.251 -6.148 5.214 1.00 61.32 H new ATOM 0 HH22 ARG A 12 6.561 -6.462 3.503 1.00 61.32 H new ATOM 237 N MET A 13 0.970 -7.136 7.533 1.00 1.05 N ATOM 238 CA MET A 13 1.245 -7.718 8.842 1.00 64.42 C ATOM 239 C MET A 13 -0.051 -8.077 9.561 1.00 12.31 C ATOM 240 O MET A 13 -0.462 -9.237 9.581 1.00 21.22 O ATOM 241 CB MET A 13 2.063 -6.747 9.694 1.00 5.44 C ATOM 242 CG MET A 13 1.903 -5.293 9.281 1.00 5.42 C ATOM 243 SD MET A 13 2.271 -4.145 10.622 1.00 1.14 S ATOM 244 CE MET A 13 3.162 -2.866 9.739 1.00 30.42 C ATOM 0 H MET A 13 0.394 -6.295 7.558 1.00 1.05 H new ATOM 0 HA MET A 13 1.821 -8.631 8.692 1.00 64.42 H new ATOM 0 HB2 MET A 13 1.767 -6.854 10.738 1.00 5.44 H new ATOM 0 HB3 MET A 13 3.116 -7.020 9.631 1.00 5.44 H new ATOM 0 HG2 MET A 13 2.562 -5.084 8.438 1.00 5.42 H new ATOM 0 HG3 MET A 13 0.882 -5.128 8.936 1.00 5.42 H new ATOM 0 HE1 MET A 13 3.458 -2.082 10.436 1.00 30.42 H new ATOM 0 HE2 MET A 13 4.051 -3.295 9.277 1.00 30.42 H new ATOM 0 HE3 MET A 13 2.520 -2.442 8.967 1.00 30.42 H new ATOM 254 N LYS A 14 -0.692 -7.073 10.151 1.00 20.42 N ATOM 255 CA LYS A 14 -1.943 -7.282 10.871 1.00 3.31 C ATOM 256 C LYS A 14 -3.132 -6.800 10.046 1.00 20.42 C ATOM 257 O LYS A 14 -4.227 -6.606 10.574 1.00 41.41 O ATOM 258 CB LYS A 14 -1.910 -6.549 12.214 1.00 11.22 C ATOM 259 CG LYS A 14 -1.936 -7.478 13.415 1.00 24.41 C ATOM 260 CD LYS A 14 -2.266 -6.728 14.694 1.00 4.24 C ATOM 261 CE LYS A 14 -2.092 -7.612 15.920 1.00 53.21 C ATOM 262 NZ LYS A 14 -1.941 -6.810 17.165 1.00 3.24 N ATOM 0 H LYS A 14 -0.366 -6.107 10.145 1.00 20.42 H new ATOM 0 HA LYS A 14 -2.057 -8.351 11.050 1.00 3.31 H new ATOM 0 HB2 LYS A 14 -1.011 -5.934 12.261 1.00 11.22 H new ATOM 0 HB3 LYS A 14 -2.763 -5.872 12.270 1.00 11.22 H new ATOM 0 HG2 LYS A 14 -2.674 -8.264 13.252 1.00 24.41 H new ATOM 0 HG3 LYS A 14 -0.967 -7.967 13.519 1.00 24.41 H new ATOM 0 HD2 LYS A 14 -1.621 -5.853 14.781 1.00 4.24 H new ATOM 0 HD3 LYS A 14 -3.293 -6.364 14.649 1.00 4.24 H new ATOM 0 HE2 LYS A 14 -2.953 -8.273 16.016 1.00 53.21 H new ATOM 0 HE3 LYS A 14 -1.216 -8.247 15.789 1.00 53.21 H new ATOM 0 HZ1 LYS A 14 -1.825 -7.449 17.977 1.00 3.24 H new ATOM 0 HZ2 LYS A 14 -1.105 -6.197 17.084 1.00 3.24 H new ATOM 0 HZ3 LYS A 14 -2.788 -6.223 17.305 1.00 3.24 H new ATOM 276 N TRP A 15 -2.910 -6.612 8.751 1.00 63.35 N ATOM 277 CA TRP A 15 -3.964 -6.155 7.853 1.00 75.23 C ATOM 278 C TRP A 15 -4.708 -7.337 7.240 1.00 30.03 C ATOM 279 O TRP A 15 -5.873 -7.221 6.860 1.00 34.15 O ATOM 280 CB TRP A 15 -3.376 -5.278 6.746 1.00 32.14 C ATOM 281 CG TRP A 15 -3.265 -3.833 7.130 1.00 72.44 C ATOM 282 CD1 TRP A 15 -2.120 -3.147 7.417 1.00 62.25 C ATOM 283 CD2 TRP A 15 -4.341 -2.899 7.269 1.00 2.23 C ATOM 284 NE1 TRP A 15 -2.419 -1.842 7.726 1.00 24.33 N ATOM 285 CE2 TRP A 15 -3.774 -1.664 7.642 1.00 31.34 C ATOM 286 CE3 TRP A 15 -5.727 -2.984 7.114 1.00 41.13 C ATOM 287 CZ2 TRP A 15 -4.547 -0.527 7.863 1.00 62.15 C ATOM 288 CZ3 TRP A 15 -6.492 -1.854 7.333 1.00 73.52 C ATOM 289 CH2 TRP A 15 -5.901 -0.639 7.703 1.00 33.21 C ATOM 0 H TRP A 15 -2.009 -6.769 8.299 1.00 63.35 H new ATOM 0 HA TRP A 15 -4.672 -5.566 8.436 1.00 75.23 H new ATOM 0 HB2 TRP A 15 -2.388 -5.653 6.481 1.00 32.14 H new ATOM 0 HB3 TRP A 15 -3.998 -5.363 5.855 1.00 32.14 H new ATOM 0 HD1 TRP A 15 -1.126 -3.568 7.403 1.00 62.25 H new ATOM 0 HE1 TRP A 15 -1.741 -1.122 7.977 1.00 24.33 H new ATOM 0 HE3 TRP A 15 -6.192 -3.916 6.828 1.00 41.13 H new ATOM 0 HZ2 TRP A 15 -4.094 0.410 8.151 1.00 62.15 H new ATOM 0 HZ3 TRP A 15 -7.564 -1.909 7.217 1.00 73.52 H new ATOM 0 HH2 TRP A 15 -6.527 0.226 7.865 1.00 33.21 H new ATOM 300 N LYS A 16 -4.028 -8.474 7.147 1.00 63.51 N ATOM 301 CA LYS A 16 -4.624 -9.679 6.582 1.00 60.12 C ATOM 302 C LYS A 16 -5.911 -10.044 7.315 1.00 61.44 C ATOM 303 O LYS A 16 -6.848 -10.576 6.718 1.00 22.04 O ATOM 304 CB LYS A 16 -3.635 -10.845 6.654 1.00 40.30 C ATOM 305 CG LYS A 16 -3.310 -11.280 8.073 1.00 41.45 C ATOM 306 CD LYS A 16 -1.821 -11.521 8.254 1.00 22.23 C ATOM 307 CE LYS A 16 -1.404 -12.875 7.701 1.00 33.51 C ATOM 308 NZ LYS A 16 -1.251 -12.846 6.220 1.00 24.32 N ATOM 0 H LYS A 16 -3.062 -8.587 7.456 1.00 63.51 H new ATOM 0 HA LYS A 16 -4.865 -9.480 5.538 1.00 60.12 H new ATOM 0 HB2 LYS A 16 -4.047 -11.694 6.108 1.00 40.30 H new ATOM 0 HB3 LYS A 16 -2.712 -10.559 6.150 1.00 40.30 H new ATOM 0 HG2 LYS A 16 -3.644 -10.515 8.775 1.00 41.45 H new ATOM 0 HG3 LYS A 16 -3.859 -12.192 8.310 1.00 41.45 H new ATOM 0 HD2 LYS A 16 -1.260 -10.733 7.751 1.00 22.23 H new ATOM 0 HD3 LYS A 16 -1.569 -11.466 9.313 1.00 22.23 H new ATOM 0 HE2 LYS A 16 -0.462 -13.179 8.157 1.00 33.51 H new ATOM 0 HE3 LYS A 16 -2.147 -13.624 7.975 1.00 33.51 H new ATOM 0 HZ1 LYS A 16 -0.631 -13.625 5.920 1.00 24.32 H new ATOM 0 HZ2 LYS A 16 -2.184 -12.953 5.772 1.00 24.32 H new ATOM 0 HZ3 LYS A 16 -0.831 -11.939 5.932 1.00 24.32 H new ATOM 322 N LYS A 17 -5.951 -9.755 8.611 1.00 41.32 N ATOM 323 CA LYS A 17 -7.124 -10.050 9.425 1.00 4.24 C ATOM 324 C LYS A 17 -8.316 -9.204 8.989 1.00 22.12 C ATOM 325 O LYS A 17 -9.132 -9.637 8.175 1.00 23.10 O ATOM 326 CB LYS A 17 -6.820 -9.798 10.904 1.00 43.31 C ATOM 327 CG LYS A 17 -6.590 -11.069 11.703 1.00 44.31 C ATOM 328 CD LYS A 17 -7.872 -11.869 11.859 1.00 1.24 C ATOM 329 CE LYS A 17 -7.674 -13.066 12.777 1.00 43.42 C ATOM 330 NZ LYS A 17 -8.917 -13.405 13.522 1.00 34.30 N ATOM 0 H LYS A 17 -5.184 -9.316 9.121 1.00 41.32 H new ATOM 0 HA LYS A 17 -7.377 -11.101 9.286 1.00 4.24 H new ATOM 0 HB2 LYS A 17 -5.936 -9.165 10.982 1.00 43.31 H new ATOM 0 HB3 LYS A 17 -7.648 -9.245 11.347 1.00 43.31 H new ATOM 0 HG2 LYS A 17 -5.837 -11.681 11.207 1.00 44.31 H new ATOM 0 HG3 LYS A 17 -6.197 -10.815 12.687 1.00 44.31 H new ATOM 0 HD2 LYS A 17 -8.656 -11.227 12.260 1.00 1.24 H new ATOM 0 HD3 LYS A 17 -8.210 -12.211 10.881 1.00 1.24 H new ATOM 0 HE2 LYS A 17 -7.357 -13.927 12.188 1.00 43.42 H new ATOM 0 HE3 LYS A 17 -6.873 -12.852 13.485 1.00 43.42 H new ATOM 0 HZ1 LYS A 17 -8.741 -14.226 14.136 1.00 34.30 H new ATOM 0 HZ2 LYS A 17 -9.205 -12.593 14.104 1.00 34.30 H new ATOM 0 HZ3 LYS A 17 -9.675 -13.634 12.847 1.00 34.30 H new TER 344 LYS A 17