USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 hydrogens (2 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 LYS N :NH3+ -116:sc= 0.0892 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 144:sc= -0.287 (180deg=-2!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= -0.0318 (180deg=-0.0318) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.23) USER MOD Single : A 16 SER OG : rot 37:sc= 1.05 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0802 (180deg=-0.371) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.663 7.006 1.700 1.00 0.00 N ATOM 2 CA LYS A 1 -13.996 5.672 1.740 1.00 0.00 C ATOM 3 C LYS A 1 -13.826 5.118 0.323 1.00 0.00 C ATOM 4 O LYS A 1 -14.397 5.622 -0.624 1.00 0.00 O ATOM 5 CB LYS A 1 -14.944 4.787 2.548 1.00 0.00 C ATOM 6 CG LYS A 1 -14.420 3.350 2.559 1.00 0.00 C ATOM 7 CD LYS A 1 -15.182 2.544 3.612 1.00 0.00 C ATOM 8 CE LYS A 1 -16.043 1.487 2.920 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.171 0.386 3.915 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.011 7.731 2.061 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.926 7.233 0.720 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.518 6.985 2.292 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.000 5.721 2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.027 5.162 3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.944 4.817 2.115 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.546 2.897 1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.353 3.341 2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.481 2.066 4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.810 3.206 4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.019 1.889 2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.575 1.136 2.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.750 -0.379 3.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.227 0.019 4.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.626 0.748 4.777 1.00 0.00 H new ATOM 25 N TRP A 2 -13.048 4.079 0.171 1.00 0.00 N ATOM 26 CA TRP A 2 -12.845 3.489 -1.184 1.00 0.00 C ATOM 27 C TRP A 2 -12.284 2.070 -1.068 1.00 0.00 C ATOM 28 O TRP A 2 -12.213 1.505 0.006 1.00 0.00 O ATOM 29 CB TRP A 2 -11.832 4.403 -1.875 1.00 0.00 C ATOM 30 CG TRP A 2 -12.077 4.377 -3.348 1.00 0.00 C ATOM 31 CD1 TRP A 2 -11.125 4.222 -4.297 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.343 4.504 -4.053 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.729 4.246 -5.541 1.00 0.00 N ATOM 34 CE2 TRP A 2 -13.096 4.417 -5.443 1.00 0.00 C ATOM 35 CE3 TRP A 2 -14.668 4.684 -3.623 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.130 4.508 -6.375 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -15.712 4.773 -4.557 1.00 0.00 C ATOM 38 CH2 TRP A 2 -15.444 4.685 -5.931 1.00 0.00 C ATOM 0 H TRP A 2 -12.545 3.614 0.926 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.779 3.420 -1.741 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.924 5.421 -1.496 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.817 4.072 -1.657 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -10.068 4.100 -4.113 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.226 4.149 -6.423 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.885 4.754 -2.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.917 4.442 -7.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -16.727 4.910 -4.216 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.251 4.754 -6.645 1.00 0.00 H new ATOM 49 N LYS A 3 -11.876 1.494 -2.168 1.00 0.00 N ATOM 50 CA LYS A 3 -11.310 0.113 -2.123 1.00 0.00 C ATOM 51 C LYS A 3 -9.813 0.171 -1.791 1.00 0.00 C ATOM 52 O LYS A 3 -9.073 -0.756 -2.052 1.00 0.00 O ATOM 53 CB LYS A 3 -11.522 -0.463 -3.529 1.00 0.00 C ATOM 54 CG LYS A 3 -12.902 -0.061 -4.067 1.00 0.00 C ATOM 55 CD LYS A 3 -12.727 0.776 -5.337 1.00 0.00 C ATOM 56 CE LYS A 3 -13.822 0.416 -6.346 1.00 0.00 C ATOM 57 NZ LYS A 3 -13.123 0.342 -7.660 1.00 0.00 N ATOM 0 H LYS A 3 -11.910 1.919 -3.095 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.789 -0.501 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.743 -0.100 -4.199 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.437 -1.549 -3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.494 -0.950 -4.283 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.446 0.509 -3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.777 1.838 -5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.744 0.594 -5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.293 -0.534 -6.095 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.610 1.169 -6.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.808 0.099 -8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.690 1.263 -7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.383 -0.388 -7.619 1.00 0.00 H new ATOM 71 N LEU A 4 -9.366 1.259 -1.222 1.00 0.00 N ATOM 72 CA LEU A 4 -7.920 1.394 -0.877 1.00 0.00 C ATOM 73 C LEU A 4 -7.408 0.128 -0.186 1.00 0.00 C ATOM 74 O LEU A 4 -6.244 -0.210 -0.260 1.00 0.00 O ATOM 75 CB LEU A 4 -7.864 2.601 0.074 1.00 0.00 C ATOM 76 CG LEU A 4 -6.696 2.454 1.058 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.376 2.434 0.290 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.699 3.629 2.037 1.00 0.00 C ATOM 0 H LEU A 4 -9.943 2.064 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.293 1.533 -1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.750 3.520 -0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.802 2.683 0.623 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.807 1.521 1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.548 2.330 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.372 1.594 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.265 3.365 -0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.869 3.523 2.735 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.592 4.563 1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.639 3.640 2.590 1.00 0.00 H new ATOM 90 N PHE A 5 -8.267 -0.550 0.500 1.00 0.00 N ATOM 91 CA PHE A 5 -7.844 -1.778 1.231 1.00 0.00 C ATOM 92 C PHE A 5 -7.342 -2.858 0.275 1.00 0.00 C ATOM 93 O PHE A 5 -6.611 -3.749 0.661 1.00 0.00 O ATOM 94 CB PHE A 5 -9.097 -2.244 1.958 1.00 0.00 C ATOM 95 CG PHE A 5 -8.885 -2.118 3.448 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.307 -3.173 4.164 1.00 0.00 C ATOM 97 CD2 PHE A 5 -9.267 -0.948 4.114 1.00 0.00 C ATOM 98 CE1 PHE A 5 -8.111 -3.059 5.546 1.00 0.00 C ATOM 99 CE2 PHE A 5 -9.072 -0.833 5.497 1.00 0.00 C ATOM 100 CZ PHE A 5 -8.494 -1.888 6.213 1.00 0.00 C ATOM 0 H PHE A 5 -9.254 -0.311 0.592 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.016 -1.576 1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.954 -1.646 1.649 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.319 -3.279 1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.012 -4.076 3.650 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.712 -0.133 3.562 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.665 -3.873 6.097 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.368 0.070 6.011 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.343 -1.799 7.279 1.00 0.00 H new ATOM 110 N LYS A 6 -7.725 -2.792 -0.959 1.00 0.00 N ATOM 111 CA LYS A 6 -7.263 -3.827 -1.932 1.00 0.00 C ATOM 112 C LYS A 6 -5.844 -3.507 -2.410 1.00 0.00 C ATOM 113 O LYS A 6 -5.269 -4.223 -3.206 1.00 0.00 O ATOM 114 CB LYS A 6 -8.258 -3.777 -3.090 1.00 0.00 C ATOM 115 CG LYS A 6 -9.234 -4.949 -2.962 1.00 0.00 C ATOM 116 CD LYS A 6 -10.283 -4.874 -4.072 1.00 0.00 C ATOM 117 CE LYS A 6 -11.387 -5.897 -3.795 1.00 0.00 C ATOM 118 NZ LYS A 6 -11.956 -5.512 -2.470 1.00 0.00 N ATOM 0 H LYS A 6 -8.336 -2.072 -1.344 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.227 -4.821 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.801 -2.832 -3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.730 -3.830 -4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.693 -5.893 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.721 -4.924 -1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.705 -3.870 -4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.821 -5.073 -5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.150 -5.873 -4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.987 -6.911 -3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.981 -5.687 -2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.507 -6.078 -1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.776 -4.503 -2.295 1.00 0.00 H new ATOM 132 N LYS A 7 -5.270 -2.444 -1.916 1.00 0.00 N ATOM 133 CA LYS A 7 -3.881 -2.083 -2.322 1.00 0.00 C ATOM 134 C LYS A 7 -2.990 -1.981 -1.079 1.00 0.00 C ATOM 135 O LYS A 7 -1.816 -1.680 -1.166 1.00 0.00 O ATOM 136 CB LYS A 7 -3.999 -0.722 -3.013 1.00 0.00 C ATOM 137 CG LYS A 7 -4.548 -0.910 -4.430 1.00 0.00 C ATOM 138 CD LYS A 7 -5.452 0.271 -4.793 1.00 0.00 C ATOM 139 CE LYS A 7 -6.667 0.287 -3.866 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.527 1.386 -4.384 1.00 0.00 N ATOM 0 H LYS A 7 -5.704 -1.808 -1.247 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.435 -2.828 -2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.658 -0.069 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.024 -0.237 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.726 -0.984 -5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.109 -1.843 -4.493 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.900 1.206 -4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.774 0.190 -5.831 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.192 -0.668 -3.885 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.373 0.469 -2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.384 1.461 -3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.003 2.284 -4.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.796 1.182 -5.368 1.00 0.00 H new ATOM 154 N ILE A 8 -3.547 -2.237 0.077 1.00 0.00 N ATOM 155 CA ILE A 8 -2.749 -2.166 1.335 1.00 0.00 C ATOM 156 C ILE A 8 -1.835 -3.392 1.444 1.00 0.00 C ATOM 157 O ILE A 8 -0.893 -3.408 2.211 1.00 0.00 O ATOM 158 CB ILE A 8 -3.798 -2.157 2.455 1.00 0.00 C ATOM 159 CG1 ILE A 8 -4.267 -0.720 2.695 1.00 0.00 C ATOM 160 CG2 ILE A 8 -3.203 -2.717 3.752 1.00 0.00 C ATOM 161 CD1 ILE A 8 -3.167 0.061 3.418 1.00 0.00 C ATOM 0 H ILE A 8 -4.526 -2.494 0.203 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.101 -1.290 1.379 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.640 -2.781 2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.505 -0.240 1.746 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.180 -0.719 3.290 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.961 -2.703 4.536 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.870 -3.742 3.587 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.354 -2.105 4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.500 1.085 3.589 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.951 -0.415 4.374 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.265 0.071 2.806 1.00 0.00 H new ATOM 173 N GLY A 9 -2.108 -4.417 0.684 1.00 0.00 N ATOM 174 CA GLY A 9 -1.256 -5.638 0.746 1.00 0.00 C ATOM 175 C GLY A 9 -0.387 -5.717 -0.511 1.00 0.00 C ATOM 176 O GLY A 9 0.275 -6.705 -0.759 1.00 0.00 O ATOM 0 H GLY A 9 -2.884 -4.462 0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.626 -5.610 1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.881 -6.527 0.825 1.00 0.00 H new ATOM 180 N ILE A 10 -0.386 -4.686 -1.311 1.00 0.00 N ATOM 181 CA ILE A 10 0.441 -4.711 -2.550 1.00 0.00 C ATOM 182 C ILE A 10 0.643 -3.297 -3.087 1.00 0.00 C ATOM 183 O ILE A 10 1.724 -2.920 -3.495 1.00 0.00 O ATOM 184 CB ILE A 10 -0.362 -5.550 -3.536 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.398 -5.643 -4.859 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.719 -4.890 -3.775 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.964 -7.053 -5.024 1.00 0.00 C ATOM 0 H ILE A 10 -0.920 -3.830 -1.161 1.00 0.00 H new ATOM 0 HA ILE A 10 1.435 -5.122 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.510 -6.550 -3.129 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.267 -5.407 -5.690 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.205 -4.911 -4.879 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.296 -5.489 -4.480 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.260 -4.819 -2.832 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.571 -3.891 -4.184 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.506 -7.119 -5.967 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.643 -7.271 -4.199 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.148 -7.775 -5.023 1.00 0.00 H new ATOM 199 N GLY A 11 -0.391 -2.518 -3.083 1.00 0.00 N ATOM 200 CA GLY A 11 -0.276 -1.120 -3.583 1.00 0.00 C ATOM 201 C GLY A 11 0.716 -0.373 -2.708 1.00 0.00 C ATOM 202 O GLY A 11 1.522 0.412 -3.168 1.00 0.00 O ATOM 0 H GLY A 11 -1.319 -2.785 -2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.057 -1.116 -4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.248 -0.628 -3.558 1.00 0.00 H new ATOM 206 N LYS A 12 0.656 -0.635 -1.444 1.00 0.00 N ATOM 207 CA LYS A 12 1.585 0.027 -0.486 1.00 0.00 C ATOM 208 C LYS A 12 2.904 -0.742 -0.432 1.00 0.00 C ATOM 209 O LYS A 12 3.878 -0.292 0.137 1.00 0.00 O ATOM 210 CB LYS A 12 0.870 -0.029 0.865 1.00 0.00 C ATOM 211 CG LYS A 12 1.751 0.615 1.937 1.00 0.00 C ATOM 212 CD LYS A 12 1.698 2.135 1.790 1.00 0.00 C ATOM 213 CE LYS A 12 2.648 2.781 2.801 1.00 0.00 C ATOM 214 NZ LYS A 12 1.994 4.066 3.175 1.00 0.00 N ATOM 0 H LYS A 12 -0.004 -1.288 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 12 1.822 1.052 -0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.086 0.491 0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.653 -1.064 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.408 0.322 2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.778 0.264 1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.978 2.423 0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.681 2.491 1.952 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.791 2.142 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.633 2.951 2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.586 4.568 3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.877 4.656 2.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.062 3.872 3.593 1.00 0.00 H new ATOM 228 N PHE A 13 2.938 -1.896 -1.029 1.00 0.00 N ATOM 229 CA PHE A 13 4.185 -2.706 -1.029 1.00 0.00 C ATOM 230 C PHE A 13 5.175 -2.127 -2.031 1.00 0.00 C ATOM 231 O PHE A 13 6.376 -2.222 -1.872 1.00 0.00 O ATOM 232 CB PHE A 13 3.735 -4.102 -1.454 1.00 0.00 C ATOM 233 CG PHE A 13 3.586 -4.984 -0.237 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.138 -4.440 0.974 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.895 -6.347 -0.320 1.00 0.00 C ATOM 236 CE1 PHE A 13 2.999 -5.260 2.101 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.756 -7.167 0.807 1.00 0.00 C ATOM 238 CZ PHE A 13 3.308 -6.624 2.017 1.00 0.00 C ATOM 0 H PHE A 13 2.150 -2.317 -1.521 1.00 0.00 H new ATOM 0 HA PHE A 13 4.685 -2.717 -0.060 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.787 -4.041 -1.989 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.462 -4.535 -2.141 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.900 -3.389 1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.241 -6.766 -1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.654 -4.841 3.035 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.994 -8.218 0.742 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.201 -7.257 2.886 1.00 0.00 H new ATOM 248 N LEU A 14 4.671 -1.514 -3.054 1.00 0.00 N ATOM 249 CA LEU A 14 5.567 -0.902 -4.073 1.00 0.00 C ATOM 250 C LEU A 14 6.164 0.376 -3.504 1.00 0.00 C ATOM 251 O LEU A 14 7.288 0.736 -3.793 1.00 0.00 O ATOM 252 CB LEU A 14 4.673 -0.621 -5.288 1.00 0.00 C ATOM 253 CG LEU A 14 4.441 -1.901 -6.129 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.196 -3.106 -5.547 1.00 0.00 C ATOM 255 CD2 LEU A 14 2.944 -2.222 -6.158 1.00 0.00 C ATOM 0 H LEU A 14 3.673 -1.407 -3.234 1.00 0.00 H new ATOM 0 HA LEU A 14 6.400 -1.546 -4.354 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.714 -0.226 -4.952 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.133 0.146 -5.910 1.00 0.00 H new ATOM 0 HG LEU A 14 4.816 -1.714 -7.135 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.009 -3.985 -6.164 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.265 -2.893 -5.533 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.850 -3.296 -4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.776 -3.122 -6.749 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.587 -2.384 -5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.402 -1.389 -6.605 1.00 0.00 H new ATOM 267 N HIS A 15 5.440 1.036 -2.655 1.00 0.00 N ATOM 268 CA HIS A 15 5.996 2.258 -2.020 1.00 0.00 C ATOM 269 C HIS A 15 7.140 1.817 -1.122 1.00 0.00 C ATOM 270 O HIS A 15 8.043 2.569 -0.811 1.00 0.00 O ATOM 271 CB HIS A 15 4.861 2.865 -1.195 1.00 0.00 C ATOM 272 CG HIS A 15 3.836 3.478 -2.108 1.00 0.00 C ATOM 273 ND1 HIS A 15 4.187 4.205 -3.233 1.00 0.00 N ATOM 274 CD2 HIS A 15 2.463 3.487 -2.069 1.00 0.00 C ATOM 275 CE1 HIS A 15 3.049 4.615 -3.822 1.00 0.00 C ATOM 276 NE2 HIS A 15 1.969 4.205 -3.153 1.00 0.00 N ATOM 0 H HIS A 15 4.492 0.786 -2.373 1.00 0.00 H new ATOM 0 HA HIS A 15 6.368 2.989 -2.738 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.397 2.096 -0.577 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.257 3.622 -0.518 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.859 3.009 -1.312 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.014 5.204 -4.726 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.992 4.381 -3.387 1.00 0.00 H new ATOM 284 N SER A 16 7.109 0.575 -0.734 1.00 0.00 N ATOM 285 CA SER A 16 8.190 0.025 0.113 1.00 0.00 C ATOM 286 C SER A 16 9.342 -0.376 -0.793 1.00 0.00 C ATOM 287 O SER A 16 10.500 -0.269 -0.444 1.00 0.00 O ATOM 288 CB SER A 16 7.574 -1.197 0.786 1.00 0.00 C ATOM 289 OG SER A 16 8.597 -2.134 1.091 1.00 0.00 O ATOM 0 H SER A 16 6.370 -0.087 -0.973 1.00 0.00 H new ATOM 0 HA SER A 16 8.572 0.729 0.852 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.054 -0.901 1.697 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.833 -1.652 0.129 1.00 0.00 H new ATOM 0 HG SER A 16 9.405 -1.656 1.374 1.00 0.00 H new ATOM 295 N ALA A 17 9.017 -0.815 -1.971 1.00 0.00 N ATOM 296 CA ALA A 17 10.077 -1.204 -2.937 1.00 0.00 C ATOM 297 C ALA A 17 10.785 0.054 -3.430 1.00 0.00 C ATOM 298 O ALA A 17 11.908 0.013 -3.890 1.00 0.00 O ATOM 299 CB ALA A 17 9.348 -1.911 -4.080 1.00 0.00 C ATOM 0 H ALA A 17 8.061 -0.922 -2.309 1.00 0.00 H new ATOM 0 HA ALA A 17 10.834 -1.855 -2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.071 -2.227 -4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.823 -2.784 -3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.630 -1.227 -4.532 1.00 0.00 H new ATOM 305 N LYS A 18 10.136 1.178 -3.316 1.00 0.00 N ATOM 306 CA LYS A 18 10.771 2.452 -3.755 1.00 0.00 C ATOM 307 C LYS A 18 11.703 2.953 -2.653 1.00 0.00 C ATOM 308 O LYS A 18 12.591 3.750 -2.884 1.00 0.00 O ATOM 309 CB LYS A 18 9.613 3.424 -3.990 1.00 0.00 C ATOM 310 CG LYS A 18 9.392 3.597 -5.495 1.00 0.00 C ATOM 311 CD LYS A 18 9.311 5.088 -5.832 1.00 0.00 C ATOM 312 CE LYS A 18 10.454 5.461 -6.782 1.00 0.00 C ATOM 313 NZ LYS A 18 10.209 6.883 -7.160 1.00 0.00 N ATOM 0 H LYS A 18 9.193 1.270 -2.938 1.00 0.00 H new ATOM 0 HA LYS A 18 11.371 2.339 -4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.705 3.046 -3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.833 4.388 -3.530 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.208 3.132 -6.049 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.474 3.094 -5.798 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.351 5.315 -6.295 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.374 5.682 -4.920 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.422 5.345 -6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.460 4.817 -7.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.955 7.203 -7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.284 6.963 -7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.217 7.476 -6.305 1.00 0.00 H new ATOM 327 N LYS A 19 11.516 2.465 -1.460 1.00 0.00 N ATOM 328 CA LYS A 19 12.400 2.874 -0.330 1.00 0.00 C ATOM 329 C LYS A 19 13.641 1.987 -0.320 1.00 0.00 C ATOM 330 O LYS A 19 14.704 2.371 0.125 1.00 0.00 O ATOM 331 CB LYS A 19 11.572 2.648 0.936 1.00 0.00 C ATOM 332 CG LYS A 19 10.345 3.555 0.911 1.00 0.00 C ATOM 333 CD LYS A 19 10.419 4.544 2.077 1.00 0.00 C ATOM 334 CE LYS A 19 9.775 3.926 3.322 1.00 0.00 C ATOM 335 NZ LYS A 19 10.918 3.481 4.167 1.00 0.00 N ATOM 0 H LYS A 19 10.785 1.797 -1.216 1.00 0.00 H new ATOM 0 HA LYS A 19 12.731 3.910 -0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.264 1.604 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.175 2.858 1.820 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.297 4.094 -0.035 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.436 2.958 0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.458 4.801 2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.908 5.470 1.814 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.155 4.652 3.847 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.130 3.088 3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.584 3.300 5.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.323 2.608 3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.646 4.223 4.185 1.00 0.00 H new ATOM 349 N PHE A 20 13.494 0.798 -0.816 1.00 0.00 N ATOM 350 CA PHE A 20 14.640 -0.159 -0.861 1.00 0.00 C ATOM 351 C PHE A 20 15.072 -0.390 -2.311 1.00 0.00 C ATOM 352 O PHE A 20 14.248 -0.476 -3.200 1.00 0.00 O ATOM 353 CB PHE A 20 14.104 -1.461 -0.257 1.00 0.00 C ATOM 354 CG PHE A 20 13.248 -1.157 0.953 1.00 0.00 C ATOM 355 CD1 PHE A 20 13.567 -0.077 1.785 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.136 -1.958 1.242 1.00 0.00 C ATOM 357 CE1 PHE A 20 12.774 0.203 2.905 1.00 0.00 C ATOM 358 CE2 PHE A 20 11.344 -1.678 2.362 1.00 0.00 C ATOM 359 CZ PHE A 20 11.663 -0.599 3.193 1.00 0.00 C ATOM 0 H PHE A 20 12.620 0.438 -1.199 1.00 0.00 H new ATOM 0 HA PHE A 20 15.508 0.215 -0.317 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.518 -2.002 -1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.934 -2.108 0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.425 0.540 1.563 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.890 -2.792 0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.019 1.037 3.546 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.486 -2.295 2.584 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.052 -0.384 4.057 1.00 0.00 H new HETATM 369 N NH2 A 21 16.341 -0.505 -2.592 1.00 0.00 N TER 372 NH2 A 21