USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= -0.17 USER MOD Single : A 5 GLN : amide:sc= -0.25 K(o=-0.25,f=-0.84) USER MOD Single : A 7 THR OG1 : rot 46:sc= 1.09 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 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 Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 151:sc= -6.95! (180deg=-10.2!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -8.716 6.372 -1.668 1.00 0.00 N ATOM 49 CA SER A 4 -8.761 5.341 -0.651 1.00 0.00 C ATOM 50 C SER A 4 -9.392 5.895 0.619 1.00 0.00 C ATOM 51 O SER A 4 -8.763 6.663 1.344 1.00 0.00 O ATOM 52 CB SER A 4 -7.348 4.836 -0.376 1.00 0.00 C ATOM 53 OG SER A 4 -7.148 4.733 1.016 1.00 0.00 O ATOM 0 HA SER A 4 -9.369 4.507 -1.001 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.199 3.865 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.616 5.517 -0.810 1.00 0.00 H new ATOM 0 HG SER A 4 -6.241 4.407 1.193 1.00 0.00 H new ATOM 59 N GLN A 5 -10.640 5.503 0.887 1.00 0.00 N ATOM 60 CA GLN A 5 -11.348 5.961 2.066 1.00 0.00 C ATOM 61 C GLN A 5 -12.554 5.069 2.324 1.00 0.00 C ATOM 62 O GLN A 5 -12.450 4.072 3.035 1.00 0.00 O ATOM 63 CB GLN A 5 -11.781 7.410 1.865 1.00 0.00 C ATOM 64 CG GLN A 5 -10.938 8.322 2.753 1.00 0.00 C ATOM 65 CD GLN A 5 -11.756 8.844 3.926 1.00 0.00 C ATOM 66 OE1 GLN A 5 -12.933 9.163 3.771 1.00 0.00 O ATOM 67 NE2 GLN A 5 -11.129 8.931 5.101 1.00 0.00 N ATOM 0 H GLN A 5 -11.175 4.867 0.296 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.690 5.908 2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.664 7.694 0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -12.837 7.522 2.109 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.071 7.775 3.124 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.560 9.159 2.167 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.150 8.654 5.179 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.628 9.275 5.921 1.00 0.00 H new ATOM 76 N GLU A 6 -13.701 5.428 1.743 1.00 0.00 N ATOM 77 CA GLU A 6 -14.916 4.658 1.913 1.00 0.00 C ATOM 78 C GLU A 6 -15.390 4.131 0.566 1.00 0.00 C ATOM 79 O GLU A 6 -16.578 4.188 0.257 1.00 0.00 O ATOM 80 CB GLU A 6 -15.986 5.534 2.558 1.00 0.00 C ATOM 81 CG GLU A 6 -15.559 5.897 3.977 1.00 0.00 C ATOM 82 CD GLU A 6 -16.761 5.953 4.909 1.00 0.00 C ATOM 83 OE1 GLU A 6 -17.299 4.865 5.207 1.00 0.00 O ATOM 84 OE2 GLU A 6 -17.119 7.083 5.305 1.00 0.00 O ATOM 0 H GLU A 6 -13.805 6.252 1.150 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.721 3.806 2.564 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.134 6.439 1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -16.940 5.007 2.577 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.843 5.162 4.345 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.052 6.862 3.973 1.00 0.00 H new ATOM 91 N THR A 7 -14.457 3.616 -0.238 1.00 0.00 N ATOM 92 CA THR A 7 -14.787 3.083 -1.544 1.00 0.00 C ATOM 93 C THR A 7 -13.586 2.349 -2.123 1.00 0.00 C ATOM 94 O THR A 7 -13.402 1.160 -1.873 1.00 0.00 O ATOM 95 CB THR A 7 -15.219 4.222 -2.463 1.00 0.00 C ATOM 96 OG1 THR A 7 -16.625 4.332 -2.446 1.00 0.00 O ATOM 97 CG2 THR A 7 -14.749 3.933 -3.886 1.00 0.00 C ATOM 0 H THR A 7 -13.467 3.561 0.001 1.00 0.00 H new ATOM 0 HA THR A 7 -15.610 2.374 -1.453 1.00 0.00 H new ATOM 0 HB THR A 7 -14.777 5.156 -2.117 1.00 0.00 H new ATOM 0 HG1 THR A 7 -16.945 4.291 -1.521 1.00 0.00 H new ATOM 0 HG21 THR A 7 -15.057 4.746 -4.543 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.662 3.847 -3.900 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.191 2.999 -4.233 1.00 0.00 H new ATOM 105 N PHE A 8 -12.768 3.061 -2.901 1.00 0.00 N ATOM 106 CA PHE A 8 -11.591 2.474 -3.510 1.00 0.00 C ATOM 107 C PHE A 8 -10.780 1.733 -2.456 1.00 0.00 C ATOM 108 O PHE A 8 -9.956 0.884 -2.789 1.00 0.00 O ATOM 109 CB PHE A 8 -10.756 3.573 -4.162 1.00 0.00 C ATOM 110 CG PHE A 8 -11.072 4.957 -3.647 1.00 0.00 C ATOM 111 CD1 PHE A 8 -11.349 5.151 -2.288 1.00 0.00 C ATOM 112 CD2 PHE A 8 -11.091 6.044 -4.528 1.00 0.00 C ATOM 113 CE1 PHE A 8 -11.644 6.434 -1.811 1.00 0.00 C ATOM 114 CE2 PHE A 8 -11.386 7.327 -4.050 1.00 0.00 C ATOM 115 CZ PHE A 8 -11.662 7.521 -2.692 1.00 0.00 C ATOM 0 H PHE A 8 -12.907 4.048 -3.120 1.00 0.00 H new ATOM 0 HA PHE A 8 -11.891 1.760 -4.277 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.700 3.364 -3.993 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -10.917 3.550 -5.240 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.335 4.312 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.878 5.894 -5.576 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.858 6.585 -0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.400 8.166 -4.729 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.889 8.510 -2.324 1.00 0.00 H new ATOM 125 N SER A 9 -11.015 2.057 -1.183 1.00 0.00 N ATOM 126 CA SER A 9 -10.307 1.420 -0.090 1.00 0.00 C ATOM 127 C SER A 9 -10.881 0.032 0.158 1.00 0.00 C ATOM 128 O SER A 9 -10.181 -0.854 0.644 1.00 0.00 O ATOM 129 CB SER A 9 -10.421 2.285 1.162 1.00 0.00 C ATOM 130 OG SER A 9 -9.527 1.811 2.143 1.00 0.00 O ATOM 0 H SER A 9 -11.694 2.760 -0.891 1.00 0.00 H new ATOM 0 HA SER A 9 -9.253 1.314 -0.347 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.196 3.324 0.921 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.442 2.260 1.543 1.00 0.00 H new ATOM 0 HG SER A 9 -9.599 2.367 2.947 1.00 0.00 H new ATOM 136 N ASP A 10 -12.159 -0.155 -0.177 1.00 0.00 N ATOM 137 CA ASP A 10 -12.819 -1.432 0.011 1.00 0.00 C ATOM 138 C ASP A 10 -12.124 -2.499 -0.822 1.00 0.00 C ATOM 139 O ASP A 10 -12.182 -3.681 -0.493 1.00 0.00 O ATOM 140 CB ASP A 10 -14.287 -1.307 -0.387 1.00 0.00 C ATOM 141 CG ASP A 10 -15.132 -2.361 0.316 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.366 -2.183 1.530 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.527 -3.325 -0.376 1.00 0.00 O ATOM 0 H ASP A 10 -12.753 0.570 -0.581 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.763 -1.724 1.060 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.653 -0.312 -0.133 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.386 -1.417 -1.467 1.00 0.00 H new ATOM 148 N LEU A 11 -11.464 -2.079 -1.905 1.00 0.00 N ATOM 149 CA LEU A 11 -10.762 -2.998 -2.778 1.00 0.00 C ATOM 150 C LEU A 11 -9.352 -3.233 -2.254 1.00 0.00 C ATOM 151 O LEU A 11 -9.161 -3.964 -1.285 1.00 0.00 O ATOM 152 CB LEU A 11 -10.726 -2.428 -4.193 1.00 0.00 C ATOM 153 CG LEU A 11 -11.114 -0.953 -4.156 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.142 -0.724 -3.052 1.00 0.00 C ATOM 155 CD2 LEU A 11 -9.874 -0.107 -3.881 1.00 0.00 C ATOM 0 H LEU A 11 -11.407 -1.102 -2.191 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.284 -3.955 -2.800 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.729 -2.542 -4.618 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.411 -2.980 -4.836 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.543 -0.667 -5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.419 0.330 -3.026 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.028 -1.327 -3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.714 -1.011 -2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.151 0.947 -3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.444 -0.393 -2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.140 -0.270 -4.670 1.00 0.00 H new ATOM 167 N TRP A 12 -8.363 -2.609 -2.898 1.00 0.00 N ATOM 168 CA TRP A 12 -6.980 -2.754 -2.491 1.00 0.00 C ATOM 169 C TRP A 12 -6.850 -3.897 -1.493 1.00 0.00 C ATOM 170 O TRP A 12 -5.865 -4.631 -1.511 1.00 0.00 O ATOM 171 CB TRP A 12 -6.491 -1.444 -1.879 1.00 0.00 C ATOM 172 CG TRP A 12 -7.106 -0.211 -2.458 1.00 0.00 C ATOM 173 CD1 TRP A 12 -7.583 0.832 -1.744 1.00 0.00 C ATOM 174 CD2 TRP A 12 -7.324 0.133 -3.860 1.00 0.00 C ATOM 175 NE1 TRP A 12 -8.078 1.791 -2.602 1.00 0.00 N ATOM 176 CE2 TRP A 12 -7.943 1.411 -3.922 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.062 -0.503 -5.086 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -8.283 2.024 -5.131 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.399 0.103 -6.305 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.009 1.363 -6.331 1.00 0.00 C ATOM 0 H TRP A 12 -8.503 -1.999 -3.704 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.365 -2.987 -3.360 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.691 -1.463 -0.808 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.409 -1.384 -2.000 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.577 0.904 -0.666 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.493 2.672 -2.299 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.593 -1.476 -5.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.752 2.997 -5.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.186 -0.407 -7.233 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.267 1.822 -7.274 1.00 0.00 H new ATOM 191 N LYS A 13 -7.850 -4.046 -0.621 1.00 0.00 N ATOM 192 CA LYS A 13 -7.842 -5.096 0.377 1.00 0.00 C ATOM 193 C LYS A 13 -7.655 -6.449 -0.296 1.00 0.00 C ATOM 194 O LYS A 13 -7.703 -7.485 0.363 1.00 0.00 O ATOM 195 CB LYS A 13 -9.150 -5.060 1.163 1.00 0.00 C ATOM 196 CG LYS A 13 -9.030 -5.960 2.389 1.00 0.00 C ATOM 197 CD LYS A 13 -10.253 -6.869 2.475 1.00 0.00 C ATOM 198 CE LYS A 13 -9.972 -8.010 3.448 1.00 0.00 C ATOM 199 NZ LYS A 13 -11.032 -9.028 3.388 1.00 0.00 N ATOM 0 HA LYS A 13 -7.013 -4.939 1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.375 -4.038 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.975 -5.393 0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.122 -6.559 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.950 -5.354 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.120 -6.299 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.493 -7.268 1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.011 -8.466 3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.897 -7.618 4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.817 -9.793 4.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.944 -8.595 3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.085 -9.417 2.425 1.00 0.00 H new ATOM 213 N LEU A 14 -7.441 -6.436 -1.614 1.00 0.00 N ATOM 214 CA LEU A 14 -7.248 -7.658 -2.369 1.00 0.00 C ATOM 215 C LEU A 14 -5.774 -7.828 -2.710 1.00 0.00 C ATOM 216 O LEU A 14 -5.290 -8.950 -2.842 1.00 0.00 O ATOM 217 CB LEU A 14 -8.094 -7.610 -3.639 1.00 0.00 C ATOM 218 CG LEU A 14 -7.972 -6.230 -4.278 1.00 0.00 C ATOM 219 CD1 LEU A 14 -8.945 -5.269 -3.602 1.00 0.00 C ATOM 220 CD2 LEU A 14 -6.546 -5.714 -4.109 1.00 0.00 C ATOM 0 H LEU A 14 -7.398 -5.585 -2.174 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.563 -8.513 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.763 -8.377 -4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.137 -7.823 -3.403 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.209 -6.299 -5.340 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.858 -4.283 -4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.964 -5.637 -3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.709 -5.200 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.459 -4.728 -4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.308 -5.645 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.851 -6.400 -4.593 1.00 0.00 H new ATOM 232 N LEU A 15 -5.060 -6.709 -2.852 1.00 0.00 N ATOM 233 CA LEU A 15 -3.648 -6.738 -3.175 1.00 0.00 C ATOM 234 C LEU A 15 -2.825 -6.467 -1.923 1.00 0.00 C ATOM 235 O LEU A 15 -1.600 -6.552 -1.953 1.00 0.00 O ATOM 236 CB LEU A 15 -3.351 -5.698 -4.252 1.00 0.00 C ATOM 237 CG LEU A 15 -4.057 -6.092 -5.547 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.122 -5.851 -6.729 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.436 -7.569 -5.490 1.00 0.00 C ATOM 0 H LEU A 15 -5.447 -5.771 -2.746 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.380 -7.723 -3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.689 -4.714 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.276 -5.627 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.958 -5.490 -5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.625 -6.132 -7.654 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.851 -4.796 -6.769 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.221 -6.453 -6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.940 -7.851 -6.414 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.536 -8.171 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.103 -7.741 -4.646 1.00 0.00 H new ATOM 251 N LYS A 16 -3.503 -6.140 -0.821 1.00 0.00 N ATOM 252 CA LYS A 16 -2.833 -5.859 0.433 1.00 0.00 C ATOM 253 C LYS A 16 -1.556 -6.682 0.533 1.00 0.00 C ATOM 254 O LYS A 16 -0.462 -6.162 0.331 1.00 0.00 O ATOM 255 CB LYS A 16 -3.772 -6.174 1.593 1.00 0.00 C ATOM 256 CG LYS A 16 -5.128 -6.610 1.045 1.00 0.00 C ATOM 257 CD LYS A 16 -4.992 -7.975 0.376 1.00 0.00 C ATOM 258 CE LYS A 16 -5.601 -9.046 1.276 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.562 -9.722 2.070 1.00 0.00 N ATOM 0 H LYS A 16 -4.519 -6.065 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.565 -4.803 0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.348 -6.963 2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.890 -5.296 2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.859 -6.660 1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.495 -5.876 0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.494 -7.969 -0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.941 -8.197 0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.335 -8.592 1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.132 -9.778 0.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.002 -10.446 2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.876 -10.174 1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.072 -9.025 2.667 1.00 0.00 H new ATOM 273 N LYS A 17 -1.700 -7.972 0.846 1.00 0.00 N ATOM 274 CA LYS A 17 -0.560 -8.858 0.971 1.00 0.00 C ATOM 275 C LYS A 17 0.437 -8.581 -0.145 1.00 0.00 C ATOM 276 O LYS A 17 1.637 -8.782 0.027 1.00 0.00 O ATOM 277 CB LYS A 17 -1.036 -10.307 0.924 1.00 0.00 C ATOM 278 CG LYS A 17 0.133 -11.214 0.548 1.00 0.00 C ATOM 279 CD LYS A 17 0.696 -11.867 1.807 1.00 0.00 C ATOM 280 CE LYS A 17 0.018 -13.216 2.027 1.00 0.00 C ATOM 281 NZ LYS A 17 0.931 -14.165 2.682 1.00 0.00 N ATOM 0 H LYS A 17 -2.601 -8.419 1.016 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.063 -8.683 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.441 -10.600 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.841 -10.413 0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.198 -11.979 -0.154 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.909 -10.636 0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.773 -12.001 1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.532 -11.221 2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.874 -13.083 2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.310 -13.623 1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.446 -15.074 2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.770 -14.308 2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.223 -13.785 3.605 1.00 0.00 H new ATOM 295 N TRP A 18 -0.063 -8.118 -1.293 1.00 0.00 N ATOM 296 CA TRP A 18 0.787 -7.816 -2.427 1.00 0.00 C ATOM 297 C TRP A 18 0.832 -6.312 -2.655 1.00 0.00 C ATOM 298 O TRP A 18 1.653 -5.823 -3.428 1.00 0.00 O ATOM 299 CB TRP A 18 0.258 -8.535 -3.664 1.00 0.00 C ATOM 300 CG TRP A 18 -1.182 -8.932 -3.594 1.00 0.00 C ATOM 301 CD1 TRP A 18 -2.181 -8.372 -4.310 1.00 0.00 C ATOM 302 CD2 TRP A 18 -1.808 -9.966 -2.775 1.00 0.00 C ATOM 303 NE1 TRP A 18 -3.376 -8.984 -3.992 1.00 0.00 N ATOM 304 CE2 TRP A 18 -3.203 -9.976 -3.048 1.00 0.00 C ATOM 305 CE3 TRP A 18 -1.341 -10.895 -1.829 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -4.086 -10.858 -2.419 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -2.218 -11.785 -1.191 1.00 0.00 C ATOM 308 CH2 TRP A 18 -3.587 -11.770 -1.483 1.00 0.00 C ATOM 0 H TRP A 18 -1.056 -7.947 -1.453 1.00 0.00 H new ATOM 0 HA TRP A 18 1.801 -8.162 -2.227 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.400 -7.889 -4.530 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.859 -9.429 -3.831 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.063 -7.569 -5.022 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.275 -8.734 -4.403 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.288 -10.924 -1.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.140 -10.836 -2.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.833 -12.489 -0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.255 -12.459 -0.988 1.00 0.00 H new ATOM 319 N LYS A 19 -0.055 -5.578 -1.979 1.00 0.00 N ATOM 320 CA LYS A 19 -0.111 -4.136 -2.112 1.00 0.00 C ATOM 321 C LYS A 19 0.527 -3.478 -0.896 1.00 0.00 C ATOM 322 O LYS A 19 0.538 -2.255 -0.784 1.00 0.00 O ATOM 323 CB LYS A 19 -1.565 -3.696 -2.263 1.00 0.00 C ATOM 324 CG LYS A 19 -1.610 -2.260 -2.777 1.00 0.00 C ATOM 325 CD LYS A 19 -2.521 -1.426 -1.881 1.00 0.00 C ATOM 326 CE LYS A 19 -1.682 -0.715 -0.823 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.483 0.284 -0.099 1.00 0.00 N ATOM 0 H LYS A 19 -0.743 -5.968 -1.334 1.00 0.00 H new ATOM 0 HA LYS A 19 0.443 -3.828 -2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.087 -4.358 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.079 -3.767 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.606 -1.835 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.976 -2.241 -3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.067 -0.696 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.263 -2.065 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.282 -1.445 -0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.829 -0.229 -1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.890 0.754 0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.844 0.992 -0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.283 -0.186 0.371 1.00 0.00 H new ATOM 341 N MET A 20 1.059 -4.295 0.016 1.00 0.00 N ATOM 342 CA MET A 20 1.693 -3.788 1.217 1.00 0.00 C ATOM 343 C MET A 20 2.928 -2.979 0.848 1.00 0.00 C ATOM 344 O MET A 20 3.261 -2.850 -0.328 1.00 0.00 O ATOM 345 CB MET A 20 2.063 -4.956 2.127 1.00 0.00 C ATOM 346 CG MET A 20 3.411 -5.529 1.696 1.00 0.00 C ATOM 347 SD MET A 20 3.342 -6.499 0.169 1.00 0.00 S ATOM 348 CE MET A 20 3.805 -5.209 -1.014 1.00 0.00 C ATOM 0 H MET A 20 1.059 -5.312 -0.062 1.00 0.00 H new ATOM 0 HA MET A 20 1.002 -3.134 1.749 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.112 -4.622 3.163 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.295 -5.728 2.077 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.117 -4.709 1.562 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.800 -6.158 2.497 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.306 -5.662 -1.869 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.910 -4.688 -1.353 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.478 -4.499 -0.533 1.00 0.00 H new