USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 160 hydrogens (5 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 5 LYS NZ :NH3+ -147:sc= -1.23 (180deg=-3.25!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -124:sc= -0.0386 (180deg=-0.475) USER MOD Single : A 14 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0388) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.417 14.108 -2.440 1.00 0.00 C HETATM 2 O ACE A 1 -3.819 12.969 -2.591 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.344 15.220 -1.949 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.957 15.631 -1.017 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.395 16.009 -2.700 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.341 14.814 -1.780 1.00 0.00 H new ATOM 7 N ASP A 2 -2.175 14.423 -2.687 1.00 0.00 N ATOM 8 CA ASP A 2 -1.230 13.381 -3.161 1.00 0.00 C ATOM 9 C ASP A 2 -0.874 12.451 -2.015 1.00 0.00 C ATOM 10 O ASP A 2 -0.652 11.273 -2.208 1.00 0.00 O ATOM 11 CB ASP A 2 -0.005 14.141 -3.664 1.00 0.00 C ATOM 12 CG ASP A 2 0.932 13.179 -4.393 1.00 0.00 C ATOM 13 OD1 ASP A 2 0.434 12.273 -5.041 1.00 0.00 O ATOM 14 OD2 ASP A 2 2.134 13.365 -4.293 1.00 0.00 O ATOM 0 H ASP A 2 -1.777 15.356 -2.580 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.654 12.759 -3.950 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.312 14.943 -4.335 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.515 14.607 -2.827 1.00 0.00 H new ATOM 19 N TRP A 3 -0.861 12.951 -0.819 1.00 0.00 N ATOM 20 CA TRP A 3 -0.570 12.064 0.321 1.00 0.00 C ATOM 21 C TRP A 3 -1.636 10.956 0.313 1.00 0.00 C ATOM 22 O TRP A 3 -1.443 9.883 0.829 1.00 0.00 O ATOM 23 CB TRP A 3 -0.761 12.932 1.571 1.00 0.00 C ATOM 24 CG TRP A 3 -2.131 12.629 2.028 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.235 13.198 1.538 1.00 0.00 C ATOM 26 CD2 TRP A 3 -2.561 11.564 2.910 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.335 12.590 2.108 1.00 0.00 N ATOM 28 CE2 TRP A 3 -3.962 11.570 2.967 1.00 0.00 C ATOM 29 CE3 TRP A 3 -1.869 10.620 3.680 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -4.658 10.655 3.750 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -2.562 9.699 4.476 1.00 0.00 C ATOM 32 CH2 TRP A 3 -3.958 9.714 4.508 1.00 0.00 C ATOM 0 H TRP A 3 -1.038 13.928 -0.586 1.00 0.00 H new ATOM 0 HA TRP A 3 0.427 11.625 0.286 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.025 12.691 2.338 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.645 13.991 1.340 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.263 14.001 0.816 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.301 12.858 1.920 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.789 10.602 3.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.738 10.672 3.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.016 8.977 5.065 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.494 9.001 5.117 1.00 0.00 H new ATOM 43 N LEU A 4 -2.796 11.257 -0.229 1.00 0.00 N ATOM 44 CA LEU A 4 -3.893 10.259 -0.235 1.00 0.00 C ATOM 45 C LEU A 4 -3.540 9.181 -1.226 1.00 0.00 C ATOM 46 O LEU A 4 -3.496 8.014 -0.893 1.00 0.00 O ATOM 47 CB LEU A 4 -5.157 11.007 -0.632 1.00 0.00 C ATOM 48 CG LEU A 4 -6.134 10.948 0.543 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.021 12.197 0.548 1.00 0.00 C ATOM 50 CD2 LEU A 4 -7.016 9.703 0.409 1.00 0.00 C ATOM 0 H LEU A 4 -3.021 12.152 -0.664 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.045 9.784 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.924 12.042 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.602 10.558 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.570 10.903 1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.714 12.148 1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.397 13.086 0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.584 12.248 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.713 9.659 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.574 9.751 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.389 8.811 0.412 1.00 0.00 H new ATOM 62 N LYS A 5 -3.198 9.560 -2.429 1.00 0.00 N ATOM 63 CA LYS A 5 -2.750 8.521 -3.384 1.00 0.00 C ATOM 64 C LYS A 5 -1.660 7.749 -2.643 1.00 0.00 C ATOM 65 O LYS A 5 -1.427 6.577 -2.859 1.00 0.00 O ATOM 66 CB LYS A 5 -2.185 9.269 -4.591 1.00 0.00 C ATOM 67 CG LYS A 5 -3.335 9.733 -5.490 1.00 0.00 C ATOM 68 CD LYS A 5 -2.777 10.543 -6.662 1.00 0.00 C ATOM 69 CE LYS A 5 -2.509 9.613 -7.848 1.00 0.00 C ATOM 70 NZ LYS A 5 -1.263 8.876 -7.492 1.00 0.00 N ATOM 0 H LYS A 5 -3.210 10.518 -2.779 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.528 7.837 -3.723 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.600 10.127 -4.259 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.511 8.621 -5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.889 8.871 -5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.036 10.340 -4.917 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.485 11.321 -6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.856 11.044 -6.365 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.341 8.927 -8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.382 10.178 -8.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.718 8.678 -8.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.690 9.455 -6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.511 7.980 -7.026 1.00 0.00 H new ATOM 84 N ALA A 6 -1.025 8.441 -1.725 1.00 0.00 N ATOM 85 CA ALA A 6 0.031 7.827 -0.885 1.00 0.00 C ATOM 86 C ALA A 6 -0.584 6.812 0.102 1.00 0.00 C ATOM 87 O ALA A 6 -0.092 5.708 0.232 1.00 0.00 O ATOM 88 CB ALA A 6 0.657 9.006 -0.145 1.00 0.00 C ATOM 0 H ALA A 6 -1.205 9.425 -1.526 1.00 0.00 H new ATOM 0 HA ALA A 6 0.765 7.273 -1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.454 8.646 0.505 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.069 9.712 -0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.104 9.504 0.456 1.00 0.00 H new ATOM 94 N PHE A 7 -1.655 7.152 0.806 1.00 0.00 N ATOM 95 CA PHE A 7 -2.248 6.167 1.753 1.00 0.00 C ATOM 96 C PHE A 7 -2.881 5.009 0.984 1.00 0.00 C ATOM 97 O PHE A 7 -3.093 3.942 1.520 1.00 0.00 O ATOM 98 CB PHE A 7 -3.309 6.942 2.530 1.00 0.00 C ATOM 99 CG PHE A 7 -4.184 5.976 3.293 1.00 0.00 C ATOM 100 CD1 PHE A 7 -3.751 5.453 4.519 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.432 5.608 2.777 1.00 0.00 C ATOM 102 CE1 PHE A 7 -4.567 4.560 5.225 1.00 0.00 C ATOM 103 CE2 PHE A 7 -6.248 4.716 3.485 1.00 0.00 C ATOM 104 CZ PHE A 7 -5.815 4.192 4.708 1.00 0.00 C ATOM 0 H PHE A 7 -2.127 8.055 0.758 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.499 5.734 2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.833 7.639 3.219 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.915 7.535 1.845 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.789 5.738 4.919 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.766 6.012 1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.233 4.155 6.169 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.211 4.433 3.087 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.444 3.504 5.253 1.00 0.00 H new ATOM 114 N TYR A 8 -3.181 5.205 -0.271 1.00 0.00 N ATOM 115 CA TYR A 8 -3.788 4.103 -1.061 1.00 0.00 C ATOM 116 C TYR A 8 -2.748 3.007 -1.283 1.00 0.00 C ATOM 117 O TYR A 8 -2.926 1.872 -0.886 1.00 0.00 O ATOM 118 CB TYR A 8 -4.198 4.735 -2.386 1.00 0.00 C ATOM 119 CG TYR A 8 -5.551 4.206 -2.796 1.00 0.00 C ATOM 120 CD1 TYR A 8 -5.654 2.958 -3.422 1.00 0.00 C ATOM 121 CD2 TYR A 8 -6.704 4.961 -2.549 1.00 0.00 C ATOM 122 CE1 TYR A 8 -6.908 2.466 -3.801 1.00 0.00 C ATOM 123 CE2 TYR A 8 -7.958 4.469 -2.927 1.00 0.00 C ATOM 124 CZ TYR A 8 -8.060 3.222 -3.553 1.00 0.00 C ATOM 125 OH TYR A 8 -9.298 2.736 -3.923 1.00 0.00 O ATOM 0 H TYR A 8 -3.032 6.077 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.641 3.647 -0.559 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.234 5.820 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.459 4.508 -3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.765 2.375 -3.612 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.625 5.924 -2.066 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.987 1.504 -4.285 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.847 5.052 -2.736 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.991 3.384 -3.678 1.00 0.00 H new ATOM 135 N ASP A 9 -1.651 3.341 -1.902 1.00 0.00 N ATOM 136 CA ASP A 9 -0.595 2.322 -2.131 1.00 0.00 C ATOM 137 C ASP A 9 -0.221 1.676 -0.799 1.00 0.00 C ATOM 138 O ASP A 9 -0.033 0.480 -0.707 1.00 0.00 O ATOM 139 CB ASP A 9 0.586 3.093 -2.717 1.00 0.00 C ATOM 140 CG ASP A 9 0.195 3.656 -4.086 1.00 0.00 C ATOM 141 OD1 ASP A 9 -0.945 4.067 -4.230 1.00 0.00 O ATOM 142 OD2 ASP A 9 1.040 3.665 -4.965 1.00 0.00 O ATOM 0 H ASP A 9 -1.442 4.274 -2.258 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.915 1.523 -2.800 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.874 3.903 -2.047 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.451 2.437 -2.815 1.00 0.00 H new ATOM 147 N LYS A 10 -0.137 2.459 0.238 1.00 0.00 N ATOM 148 CA LYS A 10 0.198 1.891 1.567 1.00 0.00 C ATOM 149 C LYS A 10 -0.925 0.953 2.001 1.00 0.00 C ATOM 150 O LYS A 10 -0.710 -0.025 2.693 1.00 0.00 O ATOM 151 CB LYS A 10 0.288 3.093 2.500 1.00 0.00 C ATOM 152 CG LYS A 10 1.700 3.189 3.080 1.00 0.00 C ATOM 153 CD LYS A 10 2.450 4.342 2.410 1.00 0.00 C ATOM 154 CE LYS A 10 3.292 3.800 1.254 1.00 0.00 C ATOM 155 NZ LYS A 10 4.450 3.129 1.905 1.00 0.00 N ATOM 0 H LYS A 10 -0.286 3.468 0.221 1.00 0.00 H new ATOM 0 HA LYS A 10 1.126 1.319 1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.044 4.006 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.441 2.997 3.305 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.652 3.350 4.157 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.234 2.252 2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.742 5.085 2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.090 4.844 3.136 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.721 3.100 0.644 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.621 4.603 0.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.336 3.535 1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.401 3.272 2.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.424 2.111 1.696 1.00 0.00 H new ATOM 169 N VAL A 11 -2.127 1.242 1.579 1.00 0.00 N ATOM 170 CA VAL A 11 -3.272 0.369 1.948 1.00 0.00 C ATOM 171 C VAL A 11 -3.107 -0.984 1.258 1.00 0.00 C ATOM 172 O VAL A 11 -3.444 -2.019 1.798 1.00 0.00 O ATOM 173 CB VAL A 11 -4.529 1.123 1.480 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.032 0.602 0.126 1.00 0.00 C ATOM 175 CG2 VAL A 11 -5.635 0.944 2.522 1.00 0.00 C ATOM 0 H VAL A 11 -2.362 2.045 0.995 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.337 0.165 3.017 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.269 2.175 1.365 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.921 1.159 -0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.254 0.733 -0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.279 -0.456 0.212 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.530 1.476 2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.863 -0.116 2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.302 1.345 3.479 1.00 0.00 H new ATOM 185 N ALA A 12 -2.567 -0.978 0.070 1.00 0.00 N ATOM 186 CA ALA A 12 -2.351 -2.255 -0.657 1.00 0.00 C ATOM 187 C ALA A 12 -1.207 -3.022 0.003 1.00 0.00 C ATOM 188 O ALA A 12 -1.096 -4.226 -0.110 1.00 0.00 O ATOM 189 CB ALA A 12 -1.980 -1.852 -2.077 1.00 0.00 C ATOM 0 H ALA A 12 -2.266 -0.140 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.229 -2.900 -0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.805 -2.746 -2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.794 -1.275 -2.516 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.075 -1.245 -2.058 1.00 0.00 H new ATOM 195 N GLU A 13 -0.359 -2.321 0.707 1.00 0.00 N ATOM 196 CA GLU A 13 0.775 -2.986 1.394 1.00 0.00 C ATOM 197 C GLU A 13 0.256 -3.771 2.599 1.00 0.00 C ATOM 198 O GLU A 13 0.719 -4.853 2.895 1.00 0.00 O ATOM 199 CB GLU A 13 1.684 -1.847 1.849 1.00 0.00 C ATOM 200 CG GLU A 13 3.005 -1.891 1.077 1.00 0.00 C ATOM 201 CD GLU A 13 4.141 -1.406 1.980 1.00 0.00 C ATOM 202 OE1 GLU A 13 4.661 -2.214 2.733 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.471 -0.233 1.907 1.00 0.00 O ATOM 0 H GLU A 13 -0.407 -1.310 0.834 1.00 0.00 H new ATOM 0 HA GLU A 13 1.301 -3.690 0.750 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.190 -0.889 1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.876 -1.929 2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.206 -2.907 0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.940 -1.264 0.188 1.00 0.00 H new ATOM 210 N LYS A 14 -0.699 -3.225 3.299 1.00 0.00 N ATOM 211 CA LYS A 14 -1.239 -3.934 4.489 1.00 0.00 C ATOM 212 C LYS A 14 -2.191 -5.057 4.074 1.00 0.00 C ATOM 213 O LYS A 14 -2.226 -6.102 4.687 1.00 0.00 O ATOM 214 CB LYS A 14 -1.972 -2.866 5.300 1.00 0.00 C ATOM 215 CG LYS A 14 -0.973 -1.809 5.772 1.00 0.00 C ATOM 216 CD LYS A 14 0.056 -2.455 6.703 1.00 0.00 C ATOM 217 CE LYS A 14 -0.140 -1.928 8.126 1.00 0.00 C ATOM 218 NZ LYS A 14 -1.278 -2.717 8.675 1.00 0.00 N ATOM 0 H LYS A 14 -1.127 -2.321 3.098 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.447 -4.407 5.069 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.749 -2.402 4.692 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.468 -3.322 6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.471 -1.360 4.915 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.496 -1.006 6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.054 -3.539 6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.065 -2.232 6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.760 -2.064 8.725 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.363 -0.861 8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.419 -2.473 9.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.143 -2.497 8.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.068 -3.732 8.592 1.00 0.00 H new ATOM 232 N LEU A 15 -2.960 -4.861 3.041 1.00 0.00 N ATOM 233 CA LEU A 15 -3.889 -5.935 2.603 1.00 0.00 C ATOM 234 C LEU A 15 -3.101 -7.026 1.874 1.00 0.00 C ATOM 235 O LEU A 15 -3.493 -8.183 1.838 1.00 0.00 O ATOM 236 CB LEU A 15 -4.867 -5.256 1.648 1.00 0.00 C ATOM 237 CG LEU A 15 -6.232 -5.114 2.323 1.00 0.00 C ATOM 238 CD1 LEU A 15 -6.681 -6.473 2.864 1.00 0.00 C ATOM 239 CD2 LEU A 15 -6.123 -4.117 3.479 1.00 0.00 C ATOM 0 H LEU A 15 -2.985 -4.007 2.484 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.406 -6.406 3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.488 -4.275 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.962 -5.841 0.733 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.961 -4.755 1.597 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.654 -6.370 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.756 -7.185 2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.953 -6.834 3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.094 -4.013 3.963 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.394 -4.479 4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.803 -3.148 3.095 1.00 0.00 H new ATOM 251 N LYS A 16 -1.978 -6.663 1.309 1.00 0.00 N ATOM 252 CA LYS A 16 -1.151 -7.662 0.587 1.00 0.00 C ATOM 253 C LYS A 16 -0.553 -8.624 1.599 1.00 0.00 C ATOM 254 O LYS A 16 -0.651 -9.827 1.470 1.00 0.00 O ATOM 255 CB LYS A 16 -0.064 -6.847 -0.111 1.00 0.00 C ATOM 256 CG LYS A 16 0.952 -7.790 -0.758 1.00 0.00 C ATOM 257 CD LYS A 16 2.368 -7.283 -0.480 1.00 0.00 C ATOM 258 CE LYS A 16 3.174 -8.382 0.218 1.00 0.00 C ATOM 259 NZ LYS A 16 3.761 -7.724 1.418 1.00 0.00 N ATOM 0 H LYS A 16 -1.602 -5.715 1.319 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.717 -8.254 -0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.509 -6.202 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.435 -6.197 0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.831 -8.799 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.779 -7.846 -1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.854 -6.998 -1.413 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.331 -6.391 0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.537 -9.221 0.499 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.951 -8.777 -0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.329 -8.414 1.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.367 -6.934 1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.997 -7.364 2.025 1.00 0.00 H new ATOM 273 N GLU A 17 0.033 -8.094 2.631 1.00 0.00 N ATOM 274 CA GLU A 17 0.600 -8.971 3.681 1.00 0.00 C ATOM 275 C GLU A 17 -0.560 -9.720 4.332 1.00 0.00 C ATOM 276 O GLU A 17 -0.525 -10.921 4.515 1.00 0.00 O ATOM 277 CB GLU A 17 1.276 -8.026 4.676 1.00 0.00 C ATOM 278 CG GLU A 17 1.463 -8.738 6.017 1.00 0.00 C ATOM 279 CD GLU A 17 2.120 -10.100 5.788 1.00 0.00 C ATOM 280 OE1 GLU A 17 3.321 -10.128 5.577 1.00 0.00 O ATOM 281 OE2 GLU A 17 1.411 -11.091 5.828 1.00 0.00 O ATOM 0 H GLU A 17 0.143 -7.093 2.791 1.00 0.00 H new ATOM 0 HA GLU A 17 1.314 -9.704 3.306 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.242 -7.703 4.287 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.670 -7.130 4.810 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.081 -8.132 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.499 -8.866 6.510 1.00 0.00 H new ATOM 288 N ALA A 18 -1.597 -9.001 4.665 1.00 0.00 N ATOM 289 CA ALA A 18 -2.796 -9.634 5.290 1.00 0.00 C ATOM 290 C ALA A 18 -3.088 -11.004 4.656 1.00 0.00 C ATOM 291 O ALA A 18 -3.029 -12.014 5.326 1.00 0.00 O ATOM 292 CB ALA A 18 -3.943 -8.659 5.016 1.00 0.00 C ATOM 0 H ALA A 18 -1.666 -7.992 4.530 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.652 -9.814 6.355 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.865 -9.052 5.445 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.715 -7.693 5.468 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.067 -8.536 3.940 1.00 0.00 H new ATOM 298 N PHE A 19 -3.415 -11.050 3.376 1.00 0.00 N ATOM 299 CA PHE A 19 -3.716 -12.368 2.722 1.00 0.00 C ATOM 300 C PHE A 19 -2.836 -13.481 3.304 1.00 0.00 C ATOM 301 O PHE A 19 -3.313 -14.348 4.008 1.00 0.00 O ATOM 302 CB PHE A 19 -3.391 -12.176 1.240 1.00 0.00 C ATOM 303 CG PHE A 19 -4.080 -10.944 0.709 1.00 0.00 C ATOM 304 CD1 PHE A 19 -5.318 -10.549 1.230 1.00 0.00 C ATOM 305 CD2 PHE A 19 -3.479 -10.199 -0.311 1.00 0.00 C ATOM 306 CE1 PHE A 19 -5.954 -9.406 0.729 1.00 0.00 C ATOM 307 CE2 PHE A 19 -4.114 -9.057 -0.812 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.352 -8.660 -0.293 1.00 0.00 C ATOM 0 H PHE A 19 -3.485 -10.237 2.764 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.754 -12.660 2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.313 -12.085 1.106 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.710 -13.052 0.674 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.782 -11.125 2.017 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.524 -10.505 -0.712 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -6.909 -9.100 1.131 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.649 -8.482 -1.599 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.843 -7.779 -0.680 1.00 0.00 H new HETATM 318 N NH2 A 20 -1.558 -13.494 3.036 1.00 0.00 N TER 321 NH2 A 20