USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 Set 1.1: A 12 CYS SG : rot 100:sc= 0.371 USER MOD Set 1.2: A 15 CYS SG : rot -47:sc= 0.396 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 19 TYR OH : rot -139:sc= 0.406 USER MOD Set 1.5: A 28 HIS : no HD1:sc= 0.985 K(o=-5.7,f=-11!) USER MOD Set 1.6: A 33 HIS : no HD1:sc= -7.91! C(o=-5.7!,f=-8.4!) USER MOD Single : A 10 GLN : amide:sc= -1.16 K(o=-1.2,f=-4.9!) USER MOD Single : A 11 HIS : no HD1:sc= -2.1 K(o=-2.1,f=-0.64) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0792 (180deg=-0.4) USER MOD Single : A 20 SER OG : rot 180:sc=7.63e-05 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0768 X(o=-0.077,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -160:sc= -0.0337 (180deg=-0.298) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -5.971 -7.612 -6.419 1.00 0.00 N ATOM 108 CA GLN A 10 -5.038 -6.652 -6.997 1.00 0.00 C ATOM 109 C GLN A 10 -3.738 -6.610 -6.200 1.00 0.00 C ATOM 110 O GLN A 10 -3.750 -6.459 -4.978 1.00 0.00 O ATOM 111 CB GLN A 10 -5.668 -5.259 -7.040 1.00 0.00 C ATOM 112 CG GLN A 10 -6.867 -5.163 -7.970 1.00 0.00 C ATOM 113 CD GLN A 10 -6.489 -5.330 -9.428 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.376 -5.747 -9.749 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.416 -5.003 -10.322 1.00 0.00 N ATOM 0 HA GLN A 10 -4.810 -6.972 -8.014 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.976 -4.977 -6.033 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.914 -4.538 -7.356 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.595 -5.927 -7.698 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.352 -4.197 -7.833 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.326 -4.661 -10.012 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.218 -5.094 -11.318 1.00 0.00 H new ATOM 124 N HIS A 11 -2.616 -6.744 -6.901 1.00 0.00 N ATOM 125 CA HIS A 11 -1.306 -6.721 -6.259 1.00 0.00 C ATOM 126 C HIS A 11 -0.546 -5.449 -6.621 1.00 0.00 C ATOM 127 O HIS A 11 -0.546 -5.021 -7.776 1.00 0.00 O ATOM 128 CB HIS A 11 -0.493 -7.949 -6.667 1.00 0.00 C ATOM 129 CG HIS A 11 0.022 -7.886 -8.072 1.00 0.00 C ATOM 130 ND1 HIS A 11 -0.480 -8.665 -9.093 1.00 0.00 N ATOM 131 CD2 HIS A 11 1.000 -7.129 -8.624 1.00 0.00 C ATOM 132 CE1 HIS A 11 0.168 -8.392 -10.212 1.00 0.00 C ATOM 133 NE2 HIS A 11 1.071 -7.462 -9.954 1.00 0.00 N ATOM 0 H HIS A 11 -2.588 -6.870 -7.913 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.457 -6.738 -5.180 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.350 -8.060 -5.984 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.113 -8.839 -6.555 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.610 -6.399 -8.113 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.010 -8.851 -11.173 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.716 -7.057 -10.633 1.00 0.00 H new ATOM 141 N CYS A 12 0.101 -4.848 -5.628 1.00 0.00 N ATOM 142 CA CYS A 12 0.864 -3.624 -5.841 1.00 0.00 C ATOM 143 C CYS A 12 2.136 -3.908 -6.636 1.00 0.00 C ATOM 144 O CYS A 12 2.963 -4.725 -6.231 1.00 0.00 O ATOM 145 CB CYS A 12 1.221 -2.981 -4.499 1.00 0.00 C ATOM 146 SG CYS A 12 1.797 -1.258 -4.631 1.00 0.00 S ATOM 0 H CYS A 12 0.112 -5.189 -4.667 1.00 0.00 H new ATOM 0 HA CYS A 12 0.245 -2.934 -6.414 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.346 -3.012 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.997 -3.576 -4.018 1.00 0.00 H new ATOM 0 HG CYS A 12 0.821 -0.451 -4.337 1.00 0.00 H new ATOM 151 N ARG A 13 2.283 -3.227 -7.767 1.00 0.00 N ATOM 152 CA ARG A 13 3.453 -3.406 -8.620 1.00 0.00 C ATOM 153 C ARG A 13 4.614 -2.542 -8.137 1.00 0.00 C ATOM 154 O ARG A 13 5.408 -2.048 -8.938 1.00 0.00 O ATOM 155 CB ARG A 13 3.112 -3.058 -10.070 1.00 0.00 C ATOM 156 CG ARG A 13 4.106 -3.610 -11.078 1.00 0.00 C ATOM 157 CD ARG A 13 3.843 -5.078 -11.374 1.00 0.00 C ATOM 158 NE ARG A 13 4.993 -5.726 -11.998 1.00 0.00 N ATOM 159 CZ ARG A 13 4.927 -6.894 -12.626 1.00 0.00 C ATOM 160 NH1 ARG A 13 3.772 -7.540 -12.714 1.00 0.00 N ATOM 161 NH2 ARG A 13 6.018 -7.419 -13.169 1.00 0.00 N ATOM 0 H ARG A 13 1.607 -2.546 -8.115 1.00 0.00 H new ATOM 0 HA ARG A 13 3.754 -4.452 -8.567 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.119 -3.443 -10.303 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.066 -1.974 -10.174 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.046 -3.035 -12.002 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.119 -3.491 -10.694 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.594 -5.595 -10.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.977 -5.166 -12.031 1.00 0.00 H new ATOM 0 HE ARG A 13 5.897 -5.256 -11.949 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.931 -7.140 -12.299 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.725 -8.437 -13.197 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.908 -6.925 -13.104 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.966 -8.316 -13.651 1.00 0.00 H new ATOM 175 N PHE A 14 4.707 -2.365 -6.823 1.00 0.00 N ATOM 176 CA PHE A 14 5.770 -1.559 -6.234 1.00 0.00 C ATOM 177 C PHE A 14 6.379 -2.263 -5.025 1.00 0.00 C ATOM 178 O PHE A 14 7.600 -2.329 -4.880 1.00 0.00 O ATOM 179 CB PHE A 14 5.231 -0.188 -5.822 1.00 0.00 C ATOM 180 CG PHE A 14 5.169 0.797 -6.955 1.00 0.00 C ATOM 181 CD1 PHE A 14 6.320 1.172 -7.628 1.00 0.00 C ATOM 182 CD2 PHE A 14 3.959 1.346 -7.347 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.265 2.079 -8.670 1.00 0.00 C ATOM 184 CE2 PHE A 14 3.898 2.252 -8.388 1.00 0.00 C ATOM 185 CZ PHE A 14 5.052 2.618 -9.051 1.00 0.00 C ATOM 0 H PHE A 14 4.059 -2.769 -6.146 1.00 0.00 H new ATOM 0 HA PHE A 14 6.549 -1.425 -6.985 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.233 -0.310 -5.402 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.862 0.219 -5.031 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.271 0.751 -7.336 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.053 1.062 -6.833 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.170 2.366 -9.185 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.948 2.674 -8.683 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.006 3.325 -9.866 1.00 0.00 H new ATOM 195 N CYS A 15 5.519 -2.787 -4.158 1.00 0.00 N ATOM 196 CA CYS A 15 5.970 -3.486 -2.960 1.00 0.00 C ATOM 197 C CYS A 15 5.551 -4.953 -2.996 1.00 0.00 C ATOM 198 O CYS A 15 5.955 -5.746 -2.146 1.00 0.00 O ATOM 199 CB CYS A 15 5.403 -2.813 -1.708 1.00 0.00 C ATOM 200 SG CYS A 15 3.598 -2.568 -1.748 1.00 0.00 S ATOM 0 H CYS A 15 4.505 -2.741 -4.263 1.00 0.00 H new ATOM 0 HA CYS A 15 7.059 -3.438 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.658 -3.417 -0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.887 -1.845 -1.578 1.00 0.00 H new ATOM 0 HG CYS A 15 3.256 -2.049 -2.890 1.00 0.00 H new ATOM 205 N LYS A 16 4.739 -5.306 -3.986 1.00 0.00 N ATOM 206 CA LYS A 16 4.265 -6.677 -4.135 1.00 0.00 C ATOM 207 C LYS A 16 3.425 -7.097 -2.933 1.00 0.00 C ATOM 208 O LYS A 16 3.618 -8.176 -2.374 1.00 0.00 O ATOM 209 CB LYS A 16 5.450 -7.632 -4.301 1.00 0.00 C ATOM 210 CG LYS A 16 6.223 -7.424 -5.592 1.00 0.00 C ATOM 211 CD LYS A 16 5.415 -7.860 -6.802 1.00 0.00 C ATOM 212 CE LYS A 16 6.157 -7.577 -8.099 1.00 0.00 C ATOM 213 NZ LYS A 16 5.367 -7.991 -9.292 1.00 0.00 N ATOM 0 H LYS A 16 4.395 -4.661 -4.698 1.00 0.00 H new ATOM 0 HA LYS A 16 3.640 -6.724 -5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.128 -7.506 -3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.086 -8.659 -4.267 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.490 -6.372 -5.692 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.155 -7.987 -5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.198 -8.926 -6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.457 -7.339 -6.808 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.382 -6.512 -8.164 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.111 -8.104 -8.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.907 -7.782 -10.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.174 -9.012 -9.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.468 -7.469 -9.311 1.00 0.00 H new ATOM 227 N LYS A 17 2.490 -6.237 -2.542 1.00 0.00 N ATOM 228 CA LYS A 17 1.618 -6.519 -1.408 1.00 0.00 C ATOM 229 C LYS A 17 0.215 -6.886 -1.880 1.00 0.00 C ATOM 230 O LYS A 17 -0.066 -6.895 -3.078 1.00 0.00 O ATOM 231 CB LYS A 17 1.553 -5.308 -0.475 1.00 0.00 C ATOM 232 CG LYS A 17 2.724 -5.218 0.488 1.00 0.00 C ATOM 233 CD LYS A 17 2.662 -3.952 1.326 1.00 0.00 C ATOM 234 CE LYS A 17 1.566 -4.034 2.378 1.00 0.00 C ATOM 235 NZ LYS A 17 1.576 -2.850 3.282 1.00 0.00 N ATOM 0 H LYS A 17 2.317 -5.339 -2.994 1.00 0.00 H new ATOM 0 HA LYS A 17 2.033 -7.367 -0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.517 -4.399 -1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.626 -5.350 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.725 -6.089 1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.659 -5.239 -0.072 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.624 -3.789 1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.483 -3.094 0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.596 -4.108 1.887 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.695 -4.942 2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.815 -2.943 3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.493 -2.794 3.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.427 -1.985 2.723 1.00 0.00 H new ATOM 249 N LYS A 18 -0.664 -7.188 -0.930 1.00 0.00 N ATOM 250 CA LYS A 18 -2.039 -7.554 -1.247 1.00 0.00 C ATOM 251 C LYS A 18 -3.025 -6.619 -0.553 1.00 0.00 C ATOM 252 O LYS A 18 -2.839 -6.256 0.609 1.00 0.00 O ATOM 253 CB LYS A 18 -2.313 -9.000 -0.830 1.00 0.00 C ATOM 254 CG LYS A 18 -3.579 -9.579 -1.438 1.00 0.00 C ATOM 255 CD LYS A 18 -4.144 -10.703 -0.586 1.00 0.00 C ATOM 256 CE LYS A 18 -3.267 -11.944 -0.648 1.00 0.00 C ATOM 257 NZ LYS A 18 -3.216 -12.518 -2.022 1.00 0.00 N ATOM 0 H LYS A 18 -0.448 -7.186 0.067 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.173 -7.461 -2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.464 -9.620 -1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.387 -9.048 0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.325 -8.792 -1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.365 -9.953 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.231 -10.369 0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.150 -10.949 -0.927 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.258 -11.693 -0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.649 -12.694 0.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.894 -13.506 -1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.164 -12.483 -2.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.554 -11.966 -2.604 1.00 0.00 H new ATOM 271 N TYR A 19 -4.073 -6.233 -1.271 1.00 0.00 N ATOM 272 CA TYR A 19 -5.087 -5.339 -0.724 1.00 0.00 C ATOM 273 C TYR A 19 -6.488 -5.801 -1.115 1.00 0.00 C ATOM 274 O TYR A 19 -6.842 -5.818 -2.293 1.00 0.00 O ATOM 275 CB TYR A 19 -4.855 -3.909 -1.214 1.00 0.00 C ATOM 276 CG TYR A 19 -3.935 -3.106 -0.323 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.388 -2.578 0.880 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.614 -2.873 -0.684 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.551 -1.843 1.698 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.770 -2.140 0.128 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.243 -1.627 1.317 1.00 0.00 C ATOM 282 OH TYR A 19 -1.406 -0.895 2.128 1.00 0.00 O ATOM 0 H TYR A 19 -4.243 -6.525 -2.233 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.006 -5.361 0.363 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.436 -3.942 -2.220 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.815 -3.398 -1.286 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.412 -2.745 1.181 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.240 -3.272 -1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.919 -1.440 2.630 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.745 -1.970 -0.167 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.850 -0.305 1.577 1.00 0.00 H new ATOM 292 N SER A 20 -7.281 -6.175 -0.115 1.00 0.00 N ATOM 293 CA SER A 20 -8.642 -6.640 -0.353 1.00 0.00 C ATOM 294 C SER A 20 -9.293 -5.859 -1.490 1.00 0.00 C ATOM 295 O SER A 20 -9.691 -6.432 -2.504 1.00 0.00 O ATOM 296 CB SER A 20 -9.480 -6.503 0.920 1.00 0.00 C ATOM 297 OG SER A 20 -9.325 -5.218 1.497 1.00 0.00 O ATOM 0 H SER A 20 -7.004 -6.165 0.867 1.00 0.00 H new ATOM 0 HA SER A 20 -8.595 -7.691 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 20 -10.531 -6.676 0.688 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.182 -7.266 1.639 1.00 0.00 H new ATOM 0 HG SER A 20 -9.872 -5.155 2.308 1.00 0.00 H new ATOM 303 N ASP A 21 -9.398 -4.546 -1.313 1.00 0.00 N ATOM 304 CA ASP A 21 -9.999 -3.684 -2.324 1.00 0.00 C ATOM 305 C ASP A 21 -8.930 -2.885 -3.063 1.00 0.00 C ATOM 306 O ASP A 21 -7.867 -2.596 -2.514 1.00 0.00 O ATOM 307 CB ASP A 21 -11.009 -2.734 -1.679 1.00 0.00 C ATOM 308 CG ASP A 21 -10.495 -2.135 -0.384 1.00 0.00 C ATOM 309 OD1 ASP A 21 -9.275 -1.891 -0.287 1.00 0.00 O ATOM 310 OD2 ASP A 21 -11.314 -1.912 0.533 1.00 0.00 O ATOM 0 H ASP A 21 -9.075 -4.056 -0.479 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.516 -4.317 -3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.247 -1.932 -2.378 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.937 -3.272 -1.484 1.00 0.00 H new ATOM 315 N VAL A 22 -9.219 -2.533 -4.311 1.00 0.00 N ATOM 316 CA VAL A 22 -8.283 -1.768 -5.126 1.00 0.00 C ATOM 317 C VAL A 22 -8.248 -0.306 -4.696 1.00 0.00 C ATOM 318 O VAL A 22 -7.189 0.323 -4.676 1.00 0.00 O ATOM 319 CB VAL A 22 -8.647 -1.844 -6.621 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.881 -1.004 -6.913 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.472 -1.398 -7.478 1.00 0.00 C ATOM 0 H VAL A 22 -10.094 -2.765 -4.780 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.298 -2.211 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.876 -2.880 -6.870 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.123 -1.070 -7.974 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.721 -1.375 -6.325 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.684 0.035 -6.649 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.746 -1.458 -8.531 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.210 -0.370 -7.229 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.617 -2.046 -7.288 1.00 0.00 H new ATOM 331 N LYS A 23 -9.414 0.232 -4.352 1.00 0.00 N ATOM 332 CA LYS A 23 -9.518 1.621 -3.920 1.00 0.00 C ATOM 333 C LYS A 23 -8.404 1.971 -2.939 1.00 0.00 C ATOM 334 O LYS A 23 -7.800 3.039 -3.028 1.00 0.00 O ATOM 335 CB LYS A 23 -10.882 1.873 -3.272 1.00 0.00 C ATOM 336 CG LYS A 23 -12.042 1.803 -4.250 1.00 0.00 C ATOM 337 CD LYS A 23 -13.367 1.615 -3.530 1.00 0.00 C ATOM 338 CE LYS A 23 -13.956 2.945 -3.089 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.828 3.542 -4.139 1.00 0.00 N ATOM 0 H LYS A 23 -10.300 -0.273 -4.364 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.416 2.258 -4.799 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.040 1.140 -2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.875 2.855 -2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.075 2.717 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.884 0.978 -4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.070 1.105 -4.188 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.222 0.974 -2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.534 2.801 -2.176 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.149 3.638 -2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.210 4.448 -3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.271 3.703 -5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.613 2.893 -4.349 1.00 0.00 H new ATOM 353 N ASN A 24 -8.138 1.064 -2.005 1.00 0.00 N ATOM 354 CA ASN A 24 -7.096 1.278 -1.007 1.00 0.00 C ATOM 355 C ASN A 24 -5.711 1.201 -1.643 1.00 0.00 C ATOM 356 O ASN A 24 -4.804 1.949 -1.274 1.00 0.00 O ATOM 357 CB ASN A 24 -7.213 0.242 0.113 1.00 0.00 C ATOM 358 CG ASN A 24 -6.675 0.757 1.434 1.00 0.00 C ATOM 359 OD1 ASN A 24 -7.439 1.086 2.342 1.00 0.00 O ATOM 360 ND2 ASN A 24 -5.354 0.828 1.548 1.00 0.00 N ATOM 0 H ASN A 24 -8.629 0.174 -1.918 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.229 2.275 -0.586 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.259 -0.041 0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.670 -0.659 -0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.934 1.166 2.414 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.759 0.545 0.770 1.00 0.00 H new ATOM 367 N LEU A 25 -5.555 0.293 -2.600 1.00 0.00 N ATOM 368 CA LEU A 25 -4.280 0.119 -3.289 1.00 0.00 C ATOM 369 C LEU A 25 -3.827 1.424 -3.934 1.00 0.00 C ATOM 370 O LEU A 25 -2.776 1.966 -3.590 1.00 0.00 O ATOM 371 CB LEU A 25 -4.398 -0.975 -4.352 1.00 0.00 C ATOM 372 CG LEU A 25 -3.250 -1.059 -5.359 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.947 -1.404 -4.655 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.562 -2.084 -6.439 1.00 0.00 C ATOM 0 H LEU A 25 -6.295 -0.334 -2.917 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.534 -0.178 -2.552 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.483 -1.937 -3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.326 -0.821 -4.902 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.136 -0.084 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.141 -1.460 -5.387 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.716 -0.634 -3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.048 -2.366 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.734 -2.130 -7.147 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.703 -3.063 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.472 -1.794 -6.964 1.00 0.00 H new ATOM 386 N ILE A 26 -4.627 1.925 -4.870 1.00 0.00 N ATOM 387 CA ILE A 26 -4.309 3.168 -5.561 1.00 0.00 C ATOM 388 C ILE A 26 -3.766 4.213 -4.591 1.00 0.00 C ATOM 389 O ILE A 26 -2.673 4.746 -4.783 1.00 0.00 O ATOM 390 CB ILE A 26 -5.543 3.744 -6.280 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.857 2.926 -7.535 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.314 5.205 -6.637 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.795 1.768 -7.282 1.00 0.00 C ATOM 0 H ILE A 26 -5.500 1.489 -5.167 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.545 2.931 -6.301 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.398 3.685 -5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.297 3.582 -8.286 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.925 2.544 -7.952 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.195 5.598 -7.145 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.134 5.778 -5.727 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.449 5.287 -7.295 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.973 1.233 -8.215 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.348 1.090 -6.555 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.741 2.144 -6.893 1.00 0.00 H new ATOM 405 N LYS A 27 -4.537 4.499 -3.547 1.00 0.00 N ATOM 406 CA LYS A 27 -4.134 5.477 -2.544 1.00 0.00 C ATOM 407 C LYS A 27 -2.839 5.052 -1.859 1.00 0.00 C ATOM 408 O LYS A 27 -1.927 5.860 -1.676 1.00 0.00 O ATOM 409 CB LYS A 27 -5.240 5.655 -1.502 1.00 0.00 C ATOM 410 CG LYS A 27 -6.463 6.384 -2.031 1.00 0.00 C ATOM 411 CD LYS A 27 -7.719 5.991 -1.271 1.00 0.00 C ATOM 412 CE LYS A 27 -7.828 6.737 0.050 1.00 0.00 C ATOM 413 NZ LYS A 27 -9.235 6.815 0.529 1.00 0.00 N ATOM 0 H LYS A 27 -5.445 4.067 -3.374 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.962 6.428 -3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.543 4.674 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.840 6.205 -0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.309 7.460 -1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.592 6.159 -3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.596 6.202 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.711 4.917 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.216 6.237 0.801 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.428 7.744 -0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.266 7.331 1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.814 7.315 -0.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.609 5.854 0.666 1.00 0.00 H new ATOM 427 N HIS A 28 -2.764 3.780 -1.482 1.00 0.00 N ATOM 428 CA HIS A 28 -1.579 3.247 -0.819 1.00 0.00 C ATOM 429 C HIS A 28 -0.314 3.621 -1.585 1.00 0.00 C ATOM 430 O HIS A 28 0.602 4.229 -1.029 1.00 0.00 O ATOM 431 CB HIS A 28 -1.681 1.727 -0.691 1.00 0.00 C ATOM 432 CG HIS A 28 -0.352 1.037 -0.680 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.480 1.024 0.419 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.288 0.331 -1.642 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.575 0.342 0.132 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.483 -0.089 -1.113 1.00 0.00 N ATOM 0 H HIS A 28 -3.510 3.099 -1.624 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.522 3.685 0.178 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.216 1.483 0.227 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.275 1.340 -1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.074 0.135 -2.640 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.404 0.167 0.802 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.186 -0.644 -1.602 1.00 0.00 H new ATOM 444 N ILE A 29 -0.270 3.254 -2.861 1.00 0.00 N ATOM 445 CA ILE A 29 0.883 3.552 -3.701 1.00 0.00 C ATOM 446 C ILE A 29 1.457 4.928 -3.380 1.00 0.00 C ATOM 447 O ILE A 29 2.568 5.042 -2.861 1.00 0.00 O ATOM 448 CB ILE A 29 0.519 3.497 -5.197 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.017 2.101 -5.571 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.720 3.881 -6.049 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.624 2.036 -6.939 1.00 0.00 C ATOM 0 H ILE A 29 -1.019 2.750 -3.336 1.00 0.00 H new ATOM 0 HA ILE A 29 1.633 2.790 -3.489 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.280 4.213 -5.388 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.853 1.402 -5.537 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.705 1.771 -4.824 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.447 3.837 -7.103 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.036 4.894 -5.798 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.539 3.188 -5.857 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.956 1.017 -7.137 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.480 2.710 -6.972 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.102 2.335 -7.695 1.00 0.00 H new ATOM 463 N ARG A 30 0.692 5.969 -3.689 1.00 0.00 N ATOM 464 CA ARG A 30 1.125 7.338 -3.433 1.00 0.00 C ATOM 465 C ARG A 30 1.299 7.581 -1.936 1.00 0.00 C ATOM 466 O ARG A 30 1.930 8.555 -1.525 1.00 0.00 O ATOM 467 CB ARG A 30 0.113 8.331 -4.007 1.00 0.00 C ATOM 468 CG ARG A 30 -0.024 8.255 -5.519 1.00 0.00 C ATOM 469 CD ARG A 30 -1.413 8.675 -5.974 1.00 0.00 C ATOM 470 NE ARG A 30 -1.760 8.103 -7.272 1.00 0.00 N ATOM 471 CZ ARG A 30 -1.415 8.650 -8.432 1.00 0.00 C ATOM 472 NH1 ARG A 30 -0.718 9.777 -8.456 1.00 0.00 N ATOM 473 NH2 ARG A 30 -1.768 8.069 -9.572 1.00 0.00 N ATOM 0 H ARG A 30 -0.231 5.891 -4.117 1.00 0.00 H new ATOM 0 HA ARG A 30 2.087 7.486 -3.923 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.861 8.148 -3.553 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.410 9.342 -3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.723 8.897 -5.986 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.177 7.237 -5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.148 8.362 -5.232 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.462 9.762 -6.032 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.297 7.236 -7.289 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.445 10.227 -7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.454 10.195 -9.348 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.305 7.202 -9.558 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.503 8.490 -10.462 1.00 0.00 H new ATOM 487 N ASP A 31 0.736 6.690 -1.128 1.00 0.00 N ATOM 488 CA ASP A 31 0.830 6.808 0.323 1.00 0.00 C ATOM 489 C ASP A 31 2.266 6.598 0.793 1.00 0.00 C ATOM 490 O ASP A 31 2.780 7.363 1.608 1.00 0.00 O ATOM 491 CB ASP A 31 -0.095 5.794 0.998 1.00 0.00 C ATOM 492 CG ASP A 31 -0.519 6.233 2.386 1.00 0.00 C ATOM 493 OD1 ASP A 31 -1.516 6.977 2.494 1.00 0.00 O ATOM 494 OD2 ASP A 31 0.146 5.832 3.365 1.00 0.00 O ATOM 0 H ASP A 31 0.210 5.878 -1.452 1.00 0.00 H new ATOM 0 HA ASP A 31 0.519 7.815 0.603 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.981 5.647 0.380 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.412 4.831 1.063 1.00 0.00 H new ATOM 499 N MET A 32 2.906 5.555 0.275 1.00 0.00 N ATOM 500 CA MET A 32 4.283 5.245 0.643 1.00 0.00 C ATOM 501 C MET A 32 5.224 5.470 -0.537 1.00 0.00 C ATOM 502 O MET A 32 6.262 6.119 -0.401 1.00 0.00 O ATOM 503 CB MET A 32 4.390 3.798 1.127 1.00 0.00 C ATOM 504 CG MET A 32 3.694 3.549 2.455 1.00 0.00 C ATOM 505 SD MET A 32 4.765 3.865 3.871 1.00 0.00 S ATOM 506 CE MET A 32 5.863 2.453 3.788 1.00 0.00 C ATOM 0 H MET A 32 2.494 4.911 -0.400 1.00 0.00 H new ATOM 0 HA MET A 32 4.577 5.914 1.452 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.962 3.138 0.372 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.443 3.532 1.222 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.811 4.185 2.523 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.346 2.517 2.491 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.337 2.303 4.758 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.292 1.563 3.522 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.629 2.632 3.034 1.00 0.00 H new ATOM 516 N HIS A 33 4.856 4.929 -1.694 1.00 0.00 N ATOM 517 CA HIS A 33 5.668 5.070 -2.897 1.00 0.00 C ATOM 518 C HIS A 33 5.744 6.531 -3.332 1.00 0.00 C ATOM 519 O HIS A 33 6.793 7.167 -3.224 1.00 0.00 O ATOM 520 CB HIS A 33 5.093 4.219 -4.029 1.00 0.00 C ATOM 521 CG HIS A 33 4.864 2.789 -3.646 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.683 2.103 -2.774 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.901 1.915 -4.022 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.234 0.869 -2.630 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.153 0.729 -3.377 1.00 0.00 N ATOM 0 H HIS A 33 4.001 4.389 -1.824 1.00 0.00 H new ATOM 0 HA HIS A 33 6.676 4.723 -2.668 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.149 4.655 -4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.773 4.254 -4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.086 2.113 -4.703 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.675 0.105 -2.008 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.596 -0.122 -3.461 1.00 0.00 H new ATOM 533 N ASP A 34 4.627 7.056 -3.823 1.00 0.00 N ATOM 534 CA ASP A 34 4.568 8.442 -4.274 1.00 0.00 C ATOM 535 C ASP A 34 5.538 8.680 -5.427 1.00 0.00 C ATOM 536 O ASP A 34 6.362 9.594 -5.398 1.00 0.00 O ATOM 537 CB ASP A 34 4.887 9.391 -3.118 1.00 0.00 C ATOM 538 CG ASP A 34 4.306 10.775 -3.327 1.00 0.00 C ATOM 539 OD1 ASP A 34 3.074 10.880 -3.504 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.083 11.753 -3.316 1.00 0.00 O ATOM 0 H ASP A 34 3.750 6.543 -3.919 1.00 0.00 H new ATOM 0 HA ASP A 34 3.556 8.640 -4.628 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.496 8.973 -2.190 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.968 9.468 -3.003 1.00 0.00 H new