USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 151 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 146:sc= 0.468 (180deg=0.0957) USER MOD Single : A 3 THR OG1 : rot -101:sc= -0.183 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0979) USER MOD Single : A 8 MET CE :methyl 173:sc= 0 (180deg=-0.0549) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 90:sc= 1.15 USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= 1.15 (180deg=-0.367) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.458 7.496 0.253 1.00 0.00 N ATOM 2 CA MET A 1 -2.406 6.348 0.376 1.00 0.00 C ATOM 3 C MET A 1 -2.561 5.644 -0.975 1.00 0.00 C ATOM 4 O MET A 1 -2.414 6.248 -2.022 1.00 0.00 O ATOM 5 CB MET A 1 -3.745 6.949 0.819 1.00 0.00 C ATOM 6 CG MET A 1 -3.723 7.198 2.330 1.00 0.00 C ATOM 7 SD MET A 1 -3.326 8.934 2.651 1.00 0.00 S ATOM 8 CE MET A 1 -2.584 8.700 4.288 1.00 0.00 C ATOM 0 H1 MET A 1 -1.758 8.263 0.888 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.500 7.185 0.514 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.455 7.840 -0.728 1.00 0.00 H new ATOM 0 HA MET A 1 -2.047 5.607 1.090 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.928 7.884 0.289 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.561 6.273 0.564 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.691 6.949 2.764 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.985 6.551 2.805 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.261 9.664 4.682 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.320 8.260 4.961 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.724 8.035 4.206 1.00 0.00 H new ATOM 20 N ALA A 2 -2.869 4.373 -0.959 1.00 0.00 N ATOM 21 CA ALA A 2 -3.047 3.627 -2.240 1.00 0.00 C ATOM 22 C ALA A 2 -4.528 3.621 -2.626 1.00 0.00 C ATOM 23 O ALA A 2 -5.315 4.363 -2.076 1.00 0.00 O ATOM 24 CB ALA A 2 -2.558 2.209 -1.952 1.00 0.00 C ATOM 0 H ALA A 2 -3.005 3.819 -0.113 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.497 4.077 -3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.659 1.600 -2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.511 2.240 -1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.155 1.774 -1.150 1.00 0.00 H new ATOM 30 N THR A 3 -4.925 2.793 -3.554 1.00 0.00 N ATOM 31 CA THR A 3 -6.352 2.754 -3.950 1.00 0.00 C ATOM 32 C THR A 3 -7.135 1.933 -2.929 1.00 0.00 C ATOM 33 O THR A 3 -8.081 2.410 -2.326 1.00 0.00 O ATOM 34 CB THR A 3 -6.367 2.087 -5.330 1.00 0.00 C ATOM 35 OG1 THR A 3 -5.521 0.940 -5.322 1.00 0.00 O ATOM 36 CG2 THR A 3 -5.863 3.079 -6.382 1.00 0.00 C ATOM 0 H THR A 3 -4.318 2.143 -4.053 1.00 0.00 H new ATOM 0 HA THR A 3 -6.812 3.742 -3.987 1.00 0.00 H new ATOM 0 HB THR A 3 -7.386 1.783 -5.569 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.666 1.161 -5.747 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.873 2.605 -7.364 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.511 3.956 -6.395 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.845 3.383 -6.137 1.00 0.00 H new ATOM 44 N LEU A 4 -6.740 0.705 -2.713 1.00 0.00 N ATOM 45 CA LEU A 4 -7.455 -0.129 -1.721 1.00 0.00 C ATOM 46 C LEU A 4 -6.579 -0.303 -0.469 1.00 0.00 C ATOM 47 O LEU A 4 -6.406 0.634 0.289 1.00 0.00 O ATOM 48 CB LEU A 4 -7.744 -1.454 -2.445 1.00 0.00 C ATOM 49 CG LEU A 4 -8.933 -2.164 -1.780 1.00 0.00 C ATOM 50 CD1 LEU A 4 -10.179 -1.276 -1.855 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.207 -3.484 -2.503 1.00 0.00 C ATOM 0 H LEU A 4 -5.956 0.251 -3.182 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.386 0.314 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.964 -1.264 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.863 -2.095 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.694 -2.360 -0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.018 -1.786 -1.382 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.987 -0.336 -1.338 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.419 -1.074 -2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.051 -3.989 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.442 -3.284 -3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.324 -4.121 -2.444 1.00 0.00 H new ATOM 63 N GLU A 5 -6.025 -1.470 -0.226 1.00 0.00 N ATOM 64 CA GLU A 5 -5.185 -1.647 0.994 1.00 0.00 C ATOM 65 C GLU A 5 -4.054 -2.659 0.764 1.00 0.00 C ATOM 66 O GLU A 5 -2.894 -2.341 0.925 1.00 0.00 O ATOM 67 CB GLU A 5 -6.125 -2.151 2.113 1.00 0.00 C ATOM 68 CG GLU A 5 -7.501 -2.584 1.572 1.00 0.00 C ATOM 69 CD GLU A 5 -7.552 -4.102 1.481 1.00 0.00 C ATOM 70 OE1 GLU A 5 -7.032 -4.637 0.522 1.00 0.00 O ATOM 71 OE2 GLU A 5 -8.108 -4.711 2.375 1.00 0.00 O ATOM 0 H GLU A 5 -6.119 -2.297 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.711 -0.702 1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.658 -2.992 2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.260 -1.362 2.853 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.293 -2.221 2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.673 -2.144 0.590 1.00 0.00 H new ATOM 78 N LYS A 6 -4.380 -3.881 0.431 1.00 0.00 N ATOM 79 CA LYS A 6 -3.322 -4.936 0.240 1.00 0.00 C ATOM 80 C LYS A 6 -2.161 -4.454 -0.627 1.00 0.00 C ATOM 81 O LYS A 6 -1.009 -4.726 -0.324 1.00 0.00 O ATOM 82 CB LYS A 6 -4.033 -6.124 -0.418 1.00 0.00 C ATOM 83 CG LYS A 6 -3.663 -7.420 0.317 1.00 0.00 C ATOM 84 CD LYS A 6 -2.448 -8.069 -0.355 1.00 0.00 C ATOM 85 CE LYS A 6 -2.845 -9.417 -0.967 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.693 -9.076 -2.143 1.00 0.00 N ATOM 0 H LYS A 6 -5.337 -4.202 0.281 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.875 -5.201 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.112 -5.975 -0.391 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.747 -6.195 -1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.440 -7.205 1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.508 -8.109 0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.055 -7.410 -1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.652 -8.212 0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.966 -9.988 -1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.393 -10.029 -0.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.820 -9.921 -2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.621 -8.740 -1.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.231 -8.329 -2.699 1.00 0.00 H new ATOM 100 N LEU A 7 -2.429 -3.750 -1.693 1.00 0.00 N ATOM 101 CA LEU A 7 -1.311 -3.268 -2.558 1.00 0.00 C ATOM 102 C LEU A 7 -0.295 -2.459 -1.730 1.00 0.00 C ATOM 103 O LEU A 7 0.829 -2.257 -2.148 1.00 0.00 O ATOM 104 CB LEU A 7 -1.966 -2.397 -3.644 1.00 0.00 C ATOM 105 CG LEU A 7 -2.076 -0.940 -3.180 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.782 -0.189 -3.521 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.252 -0.275 -3.888 1.00 0.00 C ATOM 0 H LEU A 7 -3.365 -3.489 -2.002 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.757 -4.096 -3.000 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.379 -2.448 -4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.957 -2.785 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.233 -0.913 -2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.864 0.846 -3.190 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.059 -0.666 -3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.620 -0.213 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.334 0.762 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.092 -0.304 -4.966 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.172 -0.807 -3.644 1.00 0.00 H new ATOM 119 N MET A 8 -0.672 -2.000 -0.556 1.00 0.00 N ATOM 120 CA MET A 8 0.291 -1.214 0.270 1.00 0.00 C ATOM 121 C MET A 8 1.272 -2.162 0.945 1.00 0.00 C ATOM 122 O MET A 8 2.461 -2.023 0.787 1.00 0.00 O ATOM 123 CB MET A 8 -0.552 -0.459 1.309 1.00 0.00 C ATOM 124 CG MET A 8 -1.271 0.713 0.633 1.00 0.00 C ATOM 125 SD MET A 8 -0.742 2.272 1.385 1.00 0.00 S ATOM 126 CE MET A 8 0.926 2.316 0.688 1.00 0.00 C ATOM 0 H MET A 8 -1.594 -2.136 -0.142 1.00 0.00 H new ATOM 0 HA MET A 8 0.874 -0.516 -0.331 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.279 -1.133 1.761 1.00 0.00 H new ATOM 0 HB3 MET A 8 0.086 -0.092 2.113 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.050 0.720 -0.434 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.350 0.597 0.735 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.395 3.270 0.927 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.518 1.504 1.110 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.871 2.200 -0.394 1.00 0.00 H new ATOM 136 N LYS A 9 0.791 -3.143 1.665 1.00 0.00 N ATOM 137 CA LYS A 9 1.731 -4.104 2.308 1.00 0.00 C ATOM 138 C LYS A 9 2.550 -4.753 1.205 1.00 0.00 C ATOM 139 O LYS A 9 3.736 -4.961 1.342 1.00 0.00 O ATOM 140 CB LYS A 9 0.860 -5.130 3.041 1.00 0.00 C ATOM 141 CG LYS A 9 1.673 -5.809 4.153 1.00 0.00 C ATOM 142 CD LYS A 9 2.061 -4.780 5.222 1.00 0.00 C ATOM 143 CE LYS A 9 1.672 -5.305 6.612 1.00 0.00 C ATOM 144 NZ LYS A 9 0.344 -4.702 6.901 1.00 0.00 N ATOM 0 H LYS A 9 -0.200 -3.318 1.833 1.00 0.00 H new ATOM 0 HA LYS A 9 2.417 -3.635 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.015 -4.639 3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.495 -5.878 2.338 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.089 -6.611 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.570 -6.265 3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.133 -4.587 5.183 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.559 -3.832 5.027 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.620 -6.394 6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.408 -5.015 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.016 -5.017 7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.425 -3.665 6.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.338 -5.001 6.176 1.00 0.00 H new ATOM 158 N ALA A 10 1.920 -5.011 0.094 1.00 0.00 N ATOM 159 CA ALA A 10 2.640 -5.582 -1.077 1.00 0.00 C ATOM 160 C ALA A 10 3.775 -4.674 -1.419 1.00 0.00 C ATOM 161 O ALA A 10 4.930 -5.041 -1.468 1.00 0.00 O ATOM 162 CB ALA A 10 1.676 -5.443 -2.246 1.00 0.00 C ATOM 0 H ALA A 10 0.924 -4.848 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 10 2.976 -6.600 -0.879 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.138 -5.844 -3.148 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.761 -5.995 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.437 -4.390 -2.398 1.00 0.00 H new ATOM 168 N PHE A 11 3.390 -3.483 -1.718 1.00 0.00 N ATOM 169 CA PHE A 11 4.337 -2.475 -2.137 1.00 0.00 C ATOM 170 C PHE A 11 5.296 -2.083 -1.063 1.00 0.00 C ATOM 171 O PHE A 11 6.492 -2.134 -1.253 1.00 0.00 O ATOM 172 CB PHE A 11 3.509 -1.286 -2.467 1.00 0.00 C ATOM 173 CG PHE A 11 4.467 -0.360 -3.083 1.00 0.00 C ATOM 174 CD1 PHE A 11 4.887 -0.597 -4.379 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.947 0.700 -2.341 1.00 0.00 C ATOM 176 CE1 PHE A 11 5.815 0.266 -4.972 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.876 1.577 -2.919 1.00 0.00 C ATOM 178 CZ PHE A 11 6.307 1.362 -4.242 1.00 0.00 C ATOM 0 H PHE A 11 2.420 -3.168 -1.684 1.00 0.00 H new ATOM 0 HA PHE A 11 4.935 -2.858 -2.964 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.699 -1.539 -3.151 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.052 -0.856 -1.576 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.501 -1.442 -4.930 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.611 0.852 -1.326 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.151 0.091 -5.983 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.259 2.413 -2.352 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.016 2.039 -4.696 1.00 0.00 H new ATOM 188 N GLU A 12 4.803 -1.638 0.040 1.00 0.00 N ATOM 189 CA GLU A 12 5.737 -1.205 1.078 1.00 0.00 C ATOM 190 C GLU A 12 6.711 -2.365 1.330 1.00 0.00 C ATOM 191 O GLU A 12 7.875 -2.170 1.613 1.00 0.00 O ATOM 192 CB GLU A 12 4.899 -0.864 2.307 1.00 0.00 C ATOM 193 CG GLU A 12 4.594 0.640 2.328 1.00 0.00 C ATOM 194 CD GLU A 12 5.476 1.324 3.368 1.00 0.00 C ATOM 195 OE1 GLU A 12 5.107 1.313 4.526 1.00 0.00 O ATOM 196 OE2 GLU A 12 6.508 1.849 2.992 1.00 0.00 O ATOM 0 H GLU A 12 3.811 -1.557 0.263 1.00 0.00 H new ATOM 0 HA GLU A 12 6.323 -0.328 0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.969 -1.433 2.294 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.434 -1.149 3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.773 1.072 1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.542 0.805 2.562 1.00 0.00 H new ATOM 203 N SER A 13 6.243 -3.582 1.166 1.00 0.00 N ATOM 204 CA SER A 13 7.151 -4.753 1.309 1.00 0.00 C ATOM 205 C SER A 13 8.281 -4.626 0.261 1.00 0.00 C ATOM 206 O SER A 13 9.424 -4.935 0.527 1.00 0.00 O ATOM 207 CB SER A 13 6.276 -5.989 1.028 1.00 0.00 C ATOM 208 OG SER A 13 5.669 -6.429 2.238 1.00 0.00 O ATOM 0 H SER A 13 5.274 -3.808 0.940 1.00 0.00 H new ATOM 0 HA SER A 13 7.612 -4.821 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.509 -5.745 0.293 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.883 -6.788 0.602 1.00 0.00 H new ATOM 0 HG SER A 13 4.805 -5.980 2.353 1.00 0.00 H new ATOM 214 N LEU A 14 7.975 -4.111 -0.905 1.00 0.00 N ATOM 215 CA LEU A 14 9.028 -3.909 -1.953 1.00 0.00 C ATOM 216 C LEU A 14 9.933 -2.805 -1.476 1.00 0.00 C ATOM 217 O LEU A 14 11.140 -2.870 -1.573 1.00 0.00 O ATOM 218 CB LEU A 14 8.287 -3.479 -3.214 1.00 0.00 C ATOM 219 CG LEU A 14 7.376 -4.603 -3.694 1.00 0.00 C ATOM 220 CD1 LEU A 14 6.057 -3.994 -4.127 1.00 0.00 C ATOM 221 CD2 LEU A 14 8.017 -5.322 -4.882 1.00 0.00 C ATOM 0 H LEU A 14 7.036 -3.820 -1.179 1.00 0.00 H new ATOM 0 HA LEU A 14 9.623 -4.802 -2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.698 -2.584 -3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.002 -3.221 -3.995 1.00 0.00 H new ATOM 0 HG LEU A 14 7.218 -5.322 -2.890 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.389 -4.782 -4.475 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.600 -3.477 -3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.232 -3.284 -4.935 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.360 -6.124 -5.219 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.172 -4.613 -5.696 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.976 -5.742 -4.579 1.00 0.00 H new ATOM 233 N LYS A 15 9.327 -1.827 -0.895 1.00 0.00 N ATOM 234 CA LYS A 15 10.064 -0.713 -0.296 1.00 0.00 C ATOM 235 C LYS A 15 10.993 -1.350 0.738 1.00 0.00 C ATOM 236 O LYS A 15 12.175 -1.077 0.812 1.00 0.00 O ATOM 237 CB LYS A 15 8.903 0.063 0.332 1.00 0.00 C ATOM 238 CG LYS A 15 9.226 0.529 1.745 1.00 0.00 C ATOM 239 CD LYS A 15 9.512 2.039 1.751 1.00 0.00 C ATOM 240 CE LYS A 15 9.969 2.479 3.151 1.00 0.00 C ATOM 241 NZ LYS A 15 8.880 2.074 4.088 1.00 0.00 N ATOM 0 H LYS A 15 8.313 -1.756 -0.810 1.00 0.00 H new ATOM 0 HA LYS A 15 10.681 -0.081 -0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.666 0.927 -0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.014 -0.568 0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.391 0.307 2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.090 -0.014 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.282 2.275 1.017 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.616 2.589 1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.912 2.003 3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.133 3.556 3.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.946 2.635 4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.957 2.240 3.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.977 1.064 4.318 1.00 0.00 H new ATOM 255 N SER A 16 10.417 -2.232 1.502 1.00 0.00 N ATOM 256 CA SER A 16 11.162 -2.996 2.544 1.00 0.00 C ATOM 257 C SER A 16 12.358 -3.740 1.925 1.00 0.00 C ATOM 258 O SER A 16 13.503 -3.418 2.194 1.00 0.00 O ATOM 259 CB SER A 16 10.140 -3.994 3.095 1.00 0.00 C ATOM 260 OG SER A 16 9.515 -3.454 4.254 1.00 0.00 O ATOM 0 H SER A 16 9.425 -2.464 1.446 1.00 0.00 H new ATOM 0 HA SER A 16 11.569 -2.345 3.318 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.390 -4.216 2.336 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.633 -4.935 3.341 1.00 0.00 H new ATOM 0 HG SER A 16 8.861 -4.095 4.602 1.00 0.00 H new ATOM 266 N PHE A 17 12.109 -4.732 1.107 1.00 0.00 N ATOM 267 CA PHE A 17 13.239 -5.483 0.486 1.00 0.00 C ATOM 268 C PHE A 17 13.652 -4.851 -0.852 1.00 0.00 C ATOM 269 O PHE A 17 14.048 -5.540 -1.770 1.00 0.00 O ATOM 270 CB PHE A 17 12.746 -6.932 0.288 1.00 0.00 C ATOM 271 CG PHE A 17 11.394 -7.007 -0.409 1.00 0.00 C ATOM 272 CD1 PHE A 17 11.275 -6.665 -1.762 1.00 0.00 C ATOM 273 CD2 PHE A 17 10.259 -7.434 0.300 1.00 0.00 C ATOM 274 CE1 PHE A 17 10.033 -6.753 -2.405 1.00 0.00 C ATOM 275 CE2 PHE A 17 9.016 -7.515 -0.346 1.00 0.00 C ATOM 276 CZ PHE A 17 8.904 -7.175 -1.697 1.00 0.00 C ATOM 0 H PHE A 17 11.177 -5.052 0.844 1.00 0.00 H new ATOM 0 HA PHE A 17 14.123 -5.457 1.124 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.482 -7.484 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 17 12.677 -7.423 1.259 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.143 -6.332 -2.311 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.343 -7.700 1.343 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.948 -6.494 -3.450 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.144 -7.841 0.202 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.947 -7.238 -2.193 1.00 0.00 H new HETATM 286 N NH2 A 18 13.602 -3.556 -1.004 1.00 0.00 N TER 289 NH2 A 18