USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 -175:sc= -2.87! USER MOD Set 1.2: A 15 CYS SG : rot -90:sc= -4.79! USER MOD Set 1.3: A 19 ASN : amide:sc= -2.03! C(o=-9.5!,f=-21!) USER MOD Set 1.4: A 26 CYS SG : rot 171:sc= 0.175! USER MOD Single : A 13 ASN : amide:sc= -0.548 K(o=-0.55,f=-7.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.333 K(o=-0.33,f=-3.3!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.02) USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0318) USER MOD Single : A 29 CYS SG : rot 130:sc= -0.0988 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0.00223 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 4.756 4.706 -0.192 1.00 74.31 N ATOM 128 CA ASP A 9 4.169 3.350 -0.160 1.00 61.31 C ATOM 129 C ASP A 9 4.531 2.598 1.138 1.00 52.22 C ATOM 130 O ASP A 9 5.665 2.701 1.629 1.00 32.22 O ATOM 131 CB ASP A 9 4.679 2.529 -1.376 1.00 13.04 C ATOM 132 CG ASP A 9 4.308 3.062 -2.769 1.00 54.33 C ATOM 133 OD1 ASP A 9 3.588 4.075 -2.886 1.00 4.40 O ATOM 134 OD2 ASP A 9 4.759 2.452 -3.766 1.00 31.53 O ATOM 0 HA ASP A 9 3.085 3.461 -0.201 1.00 61.31 H new ATOM 0 HB2 ASP A 9 5.765 2.466 -1.313 1.00 13.04 H new ATOM 0 HB3 ASP A 9 4.295 1.513 -1.286 1.00 13.04 H new ATOM 139 N TRP A 10 3.585 1.805 1.646 1.00 61.42 N ATOM 140 CA TRP A 10 3.688 1.190 2.974 1.00 71.00 C ATOM 141 C TRP A 10 4.305 -0.209 2.895 1.00 52.24 C ATOM 142 O TRP A 10 4.024 -0.986 1.973 1.00 22.15 O ATOM 143 CB TRP A 10 2.315 1.177 3.690 1.00 33.42 C ATOM 144 CG TRP A 10 1.143 0.626 2.887 1.00 71.22 C ATOM 145 CD1 TRP A 10 0.408 1.283 1.929 1.00 52.15 C ATOM 146 CD2 TRP A 10 0.552 -0.674 3.013 1.00 72.30 C ATOM 147 NE1 TRP A 10 -0.597 0.472 1.469 1.00 41.01 N ATOM 148 CE2 TRP A 10 -0.528 -0.732 2.117 1.00 1.42 C ATOM 149 CE3 TRP A 10 0.836 -1.791 3.796 1.00 44.22 C ATOM 150 CZ2 TRP A 10 -1.330 -1.859 1.996 1.00 54.04 C ATOM 151 CZ3 TRP A 10 0.043 -2.912 3.672 1.00 62.03 C ATOM 152 CH2 TRP A 10 -1.027 -2.937 2.779 1.00 62.41 C ATOM 0 H TRP A 10 2.725 1.570 1.149 1.00 61.42 H new ATOM 0 HA TRP A 10 4.361 1.801 3.575 1.00 71.00 H new ATOM 0 HB2 TRP A 10 2.411 0.590 4.604 1.00 33.42 H new ATOM 0 HB3 TRP A 10 2.075 2.197 3.990 1.00 33.42 H new ATOM 0 HD1 TRP A 10 0.595 2.291 1.589 1.00 52.15 H new ATOM 0 HE1 TRP A 10 -1.285 0.725 0.759 1.00 41.01 H new ATOM 0 HE3 TRP A 10 1.664 -1.779 4.489 1.00 44.22 H new ATOM 0 HZ2 TRP A 10 -2.163 -1.883 1.308 1.00 54.04 H new ATOM 0 HZ3 TRP A 10 0.254 -3.783 4.275 1.00 62.03 H new ATOM 0 HH2 TRP A 10 -1.631 -3.829 2.704 1.00 62.41 H new ATOM 163 N LEU A 11 5.163 -0.496 3.880 1.00 32.12 N ATOM 164 CA LEU A 11 5.905 -1.751 3.995 1.00 23.32 C ATOM 165 C LEU A 11 5.176 -2.629 5.044 1.00 34.33 C ATOM 166 O LEU A 11 5.056 -2.225 6.210 1.00 32.22 O ATOM 167 CB LEU A 11 7.388 -1.421 4.413 1.00 33.43 C ATOM 168 CG LEU A 11 8.530 -2.436 4.041 1.00 5.51 C ATOM 169 CD1 LEU A 11 8.368 -3.797 4.729 1.00 4.30 C ATOM 170 CD2 LEU A 11 8.662 -2.590 2.517 1.00 31.12 C ATOM 0 H LEU A 11 5.364 0.157 4.638 1.00 32.12 H new ATOM 0 HA LEU A 11 5.945 -2.298 3.053 1.00 23.32 H new ATOM 0 HB2 LEU A 11 7.647 -0.458 3.972 1.00 33.43 H new ATOM 0 HB3 LEU A 11 7.403 -1.291 5.495 1.00 33.43 H new ATOM 0 HG LEU A 11 9.458 -2.010 4.422 1.00 5.51 H new ATOM 0 HD11 LEU A 11 9.186 -4.454 4.433 1.00 4.30 H new ATOM 0 HD12 LEU A 11 8.384 -3.662 5.811 1.00 4.30 H new ATOM 0 HD13 LEU A 11 7.419 -4.244 4.433 1.00 4.30 H new ATOM 0 HD21 LEU A 11 9.459 -3.298 2.291 1.00 31.12 H new ATOM 0 HD22 LEU A 11 7.722 -2.958 2.106 1.00 31.12 H new ATOM 0 HD23 LEU A 11 8.898 -1.623 2.073 1.00 31.12 H new ATOM 182 N CYS A 12 4.673 -3.795 4.606 1.00 0.23 N ATOM 183 CA CYS A 12 3.992 -4.781 5.465 1.00 55.20 C ATOM 184 C CYS A 12 4.874 -5.249 6.627 1.00 44.22 C ATOM 185 O CYS A 12 6.092 -5.395 6.501 1.00 75.34 O ATOM 186 CB CYS A 12 3.546 -5.990 4.626 1.00 61.45 C ATOM 187 SG CYS A 12 2.304 -5.576 3.381 1.00 61.53 S ATOM 0 H CYS A 12 4.728 -4.085 3.630 1.00 0.23 H new ATOM 0 HA CYS A 12 3.121 -4.288 5.896 1.00 55.20 H new ATOM 0 HB2 CYS A 12 4.416 -6.421 4.132 1.00 61.45 H new ATOM 0 HB3 CYS A 12 3.144 -6.756 5.290 1.00 61.45 H new ATOM 0 HG CYS A 12 1.912 -6.661 2.782 1.00 61.53 H new ATOM 192 N ASN A 13 4.210 -5.478 7.749 1.00 72.32 N ATOM 193 CA ASN A 13 4.826 -5.844 9.026 1.00 24.32 C ATOM 194 C ASN A 13 4.561 -7.322 9.360 1.00 51.34 C ATOM 195 O ASN A 13 5.217 -7.891 10.238 1.00 21.04 O ATOM 196 CB ASN A 13 4.249 -4.910 10.127 1.00 54.05 C ATOM 197 CG ASN A 13 2.720 -5.009 10.310 1.00 11.20 C ATOM 198 OD1 ASN A 13 1.973 -5.340 9.388 1.00 0.14 O ATOM 199 ND2 ASN A 13 2.245 -4.680 11.492 1.00 54.33 N ATOM 0 H ASN A 13 3.193 -5.413 7.803 1.00 72.32 H new ATOM 0 HA ASN A 13 5.907 -5.720 8.966 1.00 24.32 H new ATOM 0 HB2 ASN A 13 4.732 -5.145 11.075 1.00 54.05 H new ATOM 0 HB3 ASN A 13 4.508 -3.879 9.884 1.00 54.05 H new ATOM 0 HD21 ASN A 13 1.239 -4.696 11.660 1.00 54.33 H new ATOM 0 HD22 ASN A 13 2.883 -4.409 12.241 1.00 54.33 H new ATOM 206 N LYS A 14 3.577 -7.923 8.655 1.00 15.15 N ATOM 207 CA LYS A 14 3.128 -9.305 8.901 1.00 52.14 C ATOM 208 C LYS A 14 3.813 -10.283 7.923 1.00 60.22 C ATOM 209 O LYS A 14 4.464 -11.236 8.380 1.00 51.21 O ATOM 210 CB LYS A 14 1.577 -9.377 8.849 1.00 74.34 C ATOM 211 CG LYS A 14 0.889 -8.545 9.964 1.00 35.41 C ATOM 212 CD LYS A 14 -0.654 -8.642 9.957 1.00 62.21 C ATOM 213 CE LYS A 14 -1.182 -10.064 10.171 1.00 53.43 C ATOM 214 NZ LYS A 14 -2.670 -10.106 10.143 1.00 60.02 N ATOM 0 H LYS A 14 3.073 -7.460 7.899 1.00 15.15 H new ATOM 0 HA LYS A 14 3.428 -9.614 9.902 1.00 52.14 H new ATOM 0 HB2 LYS A 14 1.236 -9.022 7.877 1.00 74.34 H new ATOM 0 HB3 LYS A 14 1.265 -10.418 8.936 1.00 74.34 H new ATOM 0 HG2 LYS A 14 1.260 -8.878 10.933 1.00 35.41 H new ATOM 0 HG3 LYS A 14 1.178 -7.500 9.854 1.00 35.41 H new ATOM 0 HD2 LYS A 14 -1.054 -7.994 10.737 1.00 62.21 H new ATOM 0 HD3 LYS A 14 -1.029 -8.264 9.006 1.00 62.21 H new ATOM 0 HE2 LYS A 14 -0.784 -10.721 9.397 1.00 53.43 H new ATOM 0 HE3 LYS A 14 -0.825 -10.445 11.128 1.00 53.43 H new ATOM 0 HZ1 LYS A 14 -2.993 -11.084 10.291 1.00 60.02 H new ATOM 0 HZ2 LYS A 14 -3.049 -9.498 10.897 1.00 60.02 H new ATOM 0 HZ3 LYS A 14 -3.010 -9.765 9.221 1.00 60.02 H new ATOM 228 N CYS A 15 3.677 -10.075 6.583 1.00 41.41 N ATOM 229 CA CYS A 15 4.501 -10.816 5.607 1.00 32.44 C ATOM 230 C CYS A 15 5.907 -10.195 5.509 1.00 21.04 C ATOM 231 O CYS A 15 6.922 -10.892 5.665 1.00 21.00 O ATOM 232 CB CYS A 15 3.830 -10.836 4.233 1.00 21.24 C ATOM 233 SG CYS A 15 3.576 -9.197 3.514 1.00 73.24 S ATOM 0 H CYS A 15 3.019 -9.415 6.169 1.00 41.41 H new ATOM 0 HA CYS A 15 4.598 -11.845 5.954 1.00 32.44 H new ATOM 0 HB2 CYS A 15 4.439 -11.430 3.551 1.00 21.24 H new ATOM 0 HB3 CYS A 15 2.866 -11.337 4.318 1.00 21.24 H new ATOM 0 HG CYS A 15 2.414 -8.740 3.876 1.00 73.24 H new ATOM 238 N GLY A 16 5.951 -8.877 5.249 1.00 72.44 N ATOM 239 CA GLY A 16 7.206 -8.124 5.158 1.00 13.51 C ATOM 240 C GLY A 16 7.435 -7.481 3.794 1.00 43.12 C ATOM 241 O GLY A 16 8.519 -6.940 3.540 1.00 50.20 O ATOM 0 H GLY A 16 5.118 -8.308 5.097 1.00 72.44 H new ATOM 0 HA2 GLY A 16 7.210 -7.347 5.922 1.00 13.51 H new ATOM 0 HA3 GLY A 16 8.038 -8.793 5.379 1.00 13.51 H new ATOM 245 N VAL A 17 6.410 -7.516 2.920 1.00 22.25 N ATOM 246 CA VAL A 17 6.508 -7.021 1.519 1.00 32.21 C ATOM 247 C VAL A 17 6.276 -5.496 1.434 1.00 4.54 C ATOM 248 O VAL A 17 6.104 -4.830 2.451 1.00 61.41 O ATOM 249 CB VAL A 17 5.487 -7.785 0.585 1.00 45.12 C ATOM 250 CG1 VAL A 17 5.626 -9.312 0.759 1.00 34.23 C ATOM 251 CG2 VAL A 17 4.030 -7.334 0.831 1.00 65.33 C ATOM 0 H VAL A 17 5.490 -7.886 3.158 1.00 22.25 H new ATOM 0 HA VAL A 17 7.522 -7.223 1.172 1.00 32.21 H new ATOM 0 HB VAL A 17 5.734 -7.529 -0.445 1.00 45.12 H new ATOM 0 HG11 VAL A 17 4.914 -9.819 0.107 1.00 34.23 H new ATOM 0 HG12 VAL A 17 6.639 -9.617 0.497 1.00 34.23 H new ATOM 0 HG13 VAL A 17 5.423 -9.580 1.796 1.00 34.23 H new ATOM 0 HG21 VAL A 17 3.362 -7.884 0.168 1.00 65.33 H new ATOM 0 HG22 VAL A 17 3.758 -7.533 1.868 1.00 65.33 H new ATOM 0 HG23 VAL A 17 3.941 -6.266 0.631 1.00 65.33 H new ATOM 261 N GLN A 18 6.300 -4.957 0.205 1.00 35.14 N ATOM 262 CA GLN A 18 5.960 -3.550 -0.071 1.00 73.33 C ATOM 263 C GLN A 18 4.670 -3.510 -0.893 1.00 52.31 C ATOM 264 O GLN A 18 4.535 -4.237 -1.881 1.00 1.23 O ATOM 265 CB GLN A 18 7.144 -2.837 -0.807 1.00 4.52 C ATOM 266 CG GLN A 18 7.043 -1.280 -0.887 1.00 13.01 C ATOM 267 CD GLN A 18 6.399 -0.721 -2.168 1.00 52.20 C ATOM 268 OE1 GLN A 18 5.553 -1.349 -2.797 1.00 65.43 O ATOM 269 NE2 GLN A 18 6.800 0.479 -2.551 1.00 31.24 N ATOM 0 H GLN A 18 6.556 -5.486 -0.629 1.00 35.14 H new ATOM 0 HA GLN A 18 5.796 -3.011 0.862 1.00 73.33 H new ATOM 0 HB2 GLN A 18 8.074 -3.098 -0.302 1.00 4.52 H new ATOM 0 HB3 GLN A 18 7.210 -3.232 -1.821 1.00 4.52 H new ATOM 0 HG2 GLN A 18 6.470 -0.926 -0.030 1.00 13.01 H new ATOM 0 HG3 GLN A 18 8.046 -0.863 -0.794 1.00 13.01 H new ATOM 0 HE21 GLN A 18 7.505 0.978 -2.009 1.00 31.24 H new ATOM 0 HE22 GLN A 18 6.404 0.906 -3.389 1.00 31.24 H new ATOM 278 N ASN A 19 3.716 -2.672 -0.462 1.00 22.21 N ATOM 279 CA ASN A 19 2.473 -2.405 -1.201 1.00 73.23 C ATOM 280 C ASN A 19 2.394 -0.929 -1.569 1.00 61.55 C ATOM 281 O ASN A 19 2.874 -0.075 -0.820 1.00 62.45 O ATOM 282 CB ASN A 19 1.234 -2.808 -0.387 1.00 75.43 C ATOM 283 CG ASN A 19 1.085 -4.312 -0.227 1.00 61.42 C ATOM 284 OD1 ASN A 19 0.449 -4.967 -1.044 1.00 21.24 O ATOM 285 ND2 ASN A 19 1.686 -4.872 0.799 1.00 62.51 N ATOM 0 H ASN A 19 3.786 -2.157 0.415 1.00 22.21 H new ATOM 0 HA ASN A 19 2.488 -3.008 -2.109 1.00 73.23 H new ATOM 0 HB2 ASN A 19 1.290 -2.348 0.600 1.00 75.43 H new ATOM 0 HB3 ASN A 19 0.343 -2.411 -0.873 1.00 75.43 H new ATOM 0 HD21 ASN A 19 1.631 -5.882 0.934 1.00 62.51 H new ATOM 0 HD22 ASN A 19 2.207 -4.297 1.461 1.00 62.51 H new ATOM 292 N PHE A 20 1.776 -0.653 -2.736 1.00 73.41 N ATOM 293 CA PHE A 20 1.560 0.712 -3.229 1.00 13.31 C ATOM 294 C PHE A 20 0.691 1.494 -2.227 1.00 61.43 C ATOM 295 O PHE A 20 -0.124 0.892 -1.512 1.00 65.41 O ATOM 296 CB PHE A 20 0.914 0.662 -4.638 1.00 51.25 C ATOM 297 CG PHE A 20 1.003 1.972 -5.426 1.00 3.32 C ATOM 298 CD1 PHE A 20 2.227 2.408 -5.933 1.00 32.12 C ATOM 299 CD2 PHE A 20 -0.123 2.758 -5.666 1.00 0.51 C ATOM 300 CE1 PHE A 20 2.321 3.574 -6.660 1.00 65.21 C ATOM 301 CE2 PHE A 20 -0.025 3.925 -6.395 1.00 4.22 C ATOM 302 CZ PHE A 20 1.196 4.336 -6.885 1.00 73.25 C ATOM 0 H PHE A 20 1.415 -1.375 -3.359 1.00 73.41 H new ATOM 0 HA PHE A 20 2.514 1.232 -3.318 1.00 13.31 H new ATOM 0 HB2 PHE A 20 1.394 -0.128 -5.216 1.00 51.25 H new ATOM 0 HB3 PHE A 20 -0.135 0.387 -4.533 1.00 51.25 H new ATOM 0 HD1 PHE A 20 3.116 1.822 -5.753 1.00 32.12 H new ATOM 0 HD2 PHE A 20 -1.082 2.450 -5.277 1.00 0.51 H new ATOM 0 HE1 PHE A 20 3.276 3.890 -7.053 1.00 65.21 H new ATOM 0 HE2 PHE A 20 -0.908 4.518 -6.582 1.00 4.22 H new ATOM 0 HZ PHE A 20 1.271 5.256 -7.446 1.00 73.25 H new ATOM 312 N LYS A 21 0.875 2.819 -2.169 1.00 35.25 N ATOM 313 CA LYS A 21 0.255 3.672 -1.164 1.00 32.52 C ATOM 314 C LYS A 21 -1.277 3.563 -1.166 1.00 34.24 C ATOM 315 O LYS A 21 -1.901 3.540 -0.105 1.00 71.15 O ATOM 316 CB LYS A 21 0.681 5.139 -1.393 1.00 21.44 C ATOM 317 CG LYS A 21 0.244 6.087 -0.274 1.00 24.42 C ATOM 318 CD LYS A 21 0.881 5.685 1.078 1.00 13.00 C ATOM 319 CE LYS A 21 0.542 6.635 2.226 1.00 51.32 C ATOM 320 NZ LYS A 21 1.431 6.412 3.394 1.00 62.15 N ATOM 0 H LYS A 21 1.465 3.328 -2.827 1.00 35.25 H new ATOM 0 HA LYS A 21 0.599 3.331 -0.188 1.00 32.52 H new ATOM 0 HB2 LYS A 21 1.766 5.182 -1.491 1.00 21.44 H new ATOM 0 HB3 LYS A 21 0.261 5.487 -2.337 1.00 21.44 H new ATOM 0 HG2 LYS A 21 0.531 7.108 -0.525 1.00 24.42 H new ATOM 0 HG3 LYS A 21 -0.842 6.074 -0.186 1.00 24.42 H new ATOM 0 HD2 LYS A 21 0.550 4.680 1.340 1.00 13.00 H new ATOM 0 HD3 LYS A 21 1.964 5.643 0.961 1.00 13.00 H new ATOM 0 HE2 LYS A 21 0.636 7.667 1.887 1.00 51.32 H new ATOM 0 HE3 LYS A 21 -0.496 6.491 2.525 1.00 51.32 H new ATOM 0 HZ1 LYS A 21 1.175 7.072 4.156 1.00 62.15 H new ATOM 0 HZ2 LYS A 21 1.322 5.434 3.732 1.00 62.15 H new ATOM 0 HZ3 LYS A 21 2.419 6.573 3.114 1.00 62.15 H new ATOM 334 N ARG A 22 -1.860 3.437 -2.370 1.00 12.42 N ATOM 335 CA ARG A 22 -3.325 3.493 -2.563 1.00 41.45 C ATOM 336 C ARG A 22 -4.005 2.128 -2.281 1.00 50.35 C ATOM 337 O ARG A 22 -5.203 1.980 -2.535 1.00 44.33 O ATOM 338 CB ARG A 22 -3.660 3.984 -3.999 1.00 61.52 C ATOM 339 CG ARG A 22 -2.854 5.218 -4.484 1.00 64.22 C ATOM 340 CD ARG A 22 -2.960 6.441 -3.559 1.00 32.24 C ATOM 341 NE ARG A 22 -4.347 6.923 -3.412 1.00 75.23 N ATOM 342 CZ ARG A 22 -4.796 8.138 -3.779 1.00 2.22 C ATOM 343 NH1 ARG A 22 -3.983 9.030 -4.351 1.00 73.42 N ATOM 344 NH2 ARG A 22 -6.057 8.463 -3.547 1.00 4.04 N ATOM 0 H ARG A 22 -1.336 3.294 -3.234 1.00 12.42 H new ATOM 0 HA ARG A 22 -3.723 4.205 -1.840 1.00 41.45 H new ATOM 0 HB2 ARG A 22 -3.489 3.163 -4.695 1.00 61.52 H new ATOM 0 HB3 ARG A 22 -4.722 4.224 -4.044 1.00 61.52 H new ATOM 0 HG2 ARG A 22 -1.805 4.938 -4.580 1.00 64.22 H new ATOM 0 HG3 ARG A 22 -3.201 5.497 -5.479 1.00 64.22 H new ATOM 0 HD2 ARG A 22 -2.562 6.185 -2.577 1.00 32.24 H new ATOM 0 HD3 ARG A 22 -2.340 7.246 -3.954 1.00 32.24 H new ATOM 0 HE ARG A 22 -5.023 6.281 -2.997 1.00 75.23 H new ATOM 0 HH11 ARG A 22 -3.004 8.795 -4.516 1.00 73.42 H new ATOM 0 HH12 ARG A 22 -4.341 9.946 -4.622 1.00 73.42 H new ATOM 0 HH21 ARG A 22 -6.681 7.795 -3.093 1.00 4.04 H new ATOM 0 HH22 ARG A 22 -6.406 9.381 -3.822 1.00 4.04 H new ATOM 358 N ARG A 23 -3.237 1.146 -1.757 1.00 4.42 N ATOM 359 CA ARG A 23 -3.771 -0.175 -1.363 1.00 71.34 C ATOM 360 C ARG A 23 -4.359 -0.109 0.057 1.00 4.14 C ATOM 361 O ARG A 23 -3.758 0.495 0.955 1.00 61.14 O ATOM 362 CB ARG A 23 -2.681 -1.277 -1.437 1.00 11.33 C ATOM 363 CG ARG A 23 -2.014 -1.412 -2.825 1.00 24.05 C ATOM 364 CD ARG A 23 -1.274 -2.737 -3.019 1.00 54.55 C ATOM 365 NE ARG A 23 -0.599 -2.817 -4.336 1.00 44.05 N ATOM 366 CZ ARG A 23 0.377 -3.697 -4.670 1.00 63.13 C ATOM 367 NH1 ARG A 23 0.820 -4.599 -3.802 1.00 74.44 N ATOM 368 NH2 ARG A 23 0.905 -3.660 -5.883 1.00 34.31 N ATOM 0 H ARG A 23 -2.235 1.247 -1.596 1.00 4.42 H new ATOM 0 HA ARG A 23 -4.560 -0.437 -2.068 1.00 71.34 H new ATOM 0 HB2 ARG A 23 -1.912 -1.063 -0.695 1.00 11.33 H new ATOM 0 HB3 ARG A 23 -3.128 -2.234 -1.166 1.00 11.33 H new ATOM 0 HG2 ARG A 23 -2.777 -1.314 -3.597 1.00 24.05 H new ATOM 0 HG3 ARG A 23 -1.313 -0.589 -2.964 1.00 24.05 H new ATOM 0 HD2 ARG A 23 -0.535 -2.857 -2.227 1.00 54.55 H new ATOM 0 HD3 ARG A 23 -1.980 -3.562 -2.924 1.00 54.55 H new ATOM 0 HE ARG A 23 -0.894 -2.153 -5.052 1.00 44.05 H new ATOM 0 HH11 ARG A 23 0.425 -4.640 -2.862 1.00 74.44 H new ATOM 0 HH12 ARG A 23 1.555 -5.251 -4.075 1.00 74.44 H new ATOM 0 HH21 ARG A 23 0.577 -2.972 -6.561 1.00 34.31 H new ATOM 0 HH22 ARG A 23 1.640 -4.320 -6.140 1.00 34.31 H new ATOM 382 N GLU A 24 -5.539 -0.725 0.236 1.00 4.11 N ATOM 383 CA GLU A 24 -6.221 -0.822 1.540 1.00 60.34 C ATOM 384 C GLU A 24 -5.609 -1.970 2.364 1.00 23.42 C ATOM 385 O GLU A 24 -5.385 -1.838 3.566 1.00 43.13 O ATOM 386 CB GLU A 24 -7.748 -1.068 1.367 1.00 71.05 C ATOM 387 CG GLU A 24 -8.518 -0.034 0.506 1.00 25.31 C ATOM 388 CD GLU A 24 -8.361 -0.246 -1.015 1.00 2.11 C ATOM 389 OE1 GLU A 24 -9.010 -1.163 -1.555 1.00 2.31 O ATOM 390 OE2 GLU A 24 -7.582 0.480 -1.659 1.00 74.15 O ATOM 0 H GLU A 24 -6.051 -1.173 -0.524 1.00 4.11 H new ATOM 0 HA GLU A 24 -6.084 0.126 2.061 1.00 60.34 H new ATOM 0 HB2 GLU A 24 -7.887 -2.054 0.923 1.00 71.05 H new ATOM 0 HB3 GLU A 24 -8.204 -1.096 2.357 1.00 71.05 H new ATOM 0 HG2 GLU A 24 -9.577 -0.079 0.762 1.00 25.31 H new ATOM 0 HG3 GLU A 24 -8.171 0.967 0.761 1.00 25.31 H new ATOM 397 N LYS A 25 -5.388 -3.112 1.691 1.00 4.23 N ATOM 398 CA LYS A 25 -4.744 -4.309 2.271 1.00 32.32 C ATOM 399 C LYS A 25 -3.585 -4.775 1.369 1.00 25.42 C ATOM 400 O LYS A 25 -3.412 -4.263 0.258 1.00 71.41 O ATOM 401 CB LYS A 25 -5.779 -5.456 2.467 1.00 74.34 C ATOM 402 CG LYS A 25 -6.844 -5.179 3.559 1.00 71.51 C ATOM 403 CD LYS A 25 -7.848 -6.340 3.742 1.00 53.23 C ATOM 404 CE LYS A 25 -8.681 -6.630 2.478 1.00 50.01 C ATOM 405 NZ LYS A 25 -9.524 -5.472 2.077 1.00 60.11 N ATOM 0 H LYS A 25 -5.655 -3.234 0.714 1.00 4.23 H new ATOM 0 HA LYS A 25 -4.344 -4.046 3.250 1.00 32.32 H new ATOM 0 HB2 LYS A 25 -6.287 -5.637 1.519 1.00 74.34 H new ATOM 0 HB3 LYS A 25 -5.245 -6.371 2.722 1.00 74.34 H new ATOM 0 HG2 LYS A 25 -6.341 -4.990 4.507 1.00 71.51 H new ATOM 0 HG3 LYS A 25 -7.391 -4.272 3.302 1.00 71.51 H new ATOM 0 HD2 LYS A 25 -7.303 -7.241 4.025 1.00 53.23 H new ATOM 0 HD3 LYS A 25 -8.521 -6.103 4.566 1.00 53.23 H new ATOM 0 HE2 LYS A 25 -8.013 -6.891 1.657 1.00 50.01 H new ATOM 0 HE3 LYS A 25 -9.319 -7.496 2.657 1.00 50.01 H new ATOM 0 HZ1 LYS A 25 -10.127 -5.743 1.274 1.00 60.11 H new ATOM 0 HZ2 LYS A 25 -10.122 -5.184 2.878 1.00 60.11 H new ATOM 0 HZ3 LYS A 25 -8.913 -4.678 1.798 1.00 60.11 H new ATOM 419 N CYS A 26 -2.774 -5.726 1.875 1.00 21.34 N ATOM 420 CA CYS A 26 -1.649 -6.316 1.119 1.00 51.32 C ATOM 421 C CYS A 26 -2.146 -7.230 -0.003 1.00 72.44 C ATOM 422 O CYS A 26 -3.187 -7.882 0.131 1.00 74.42 O ATOM 423 CB CYS A 26 -0.718 -7.087 2.066 1.00 53.43 C ATOM 424 SG CYS A 26 0.645 -7.981 1.248 1.00 24.42 S ATOM 0 H CYS A 26 -2.879 -6.106 2.816 1.00 21.34 H new ATOM 0 HA CYS A 26 -1.091 -5.501 0.659 1.00 51.32 H new ATOM 0 HB2 CYS A 26 -0.293 -6.386 2.784 1.00 53.43 H new ATOM 0 HB3 CYS A 26 -1.313 -7.803 2.633 1.00 53.43 H new ATOM 0 HG CYS A 26 1.473 -8.425 2.146 1.00 24.42 H new ATOM 429 N PHE A 27 -1.369 -7.290 -1.097 1.00 74.54 N ATOM 430 CA PHE A 27 -1.751 -8.010 -2.325 1.00 14.10 C ATOM 431 C PHE A 27 -1.775 -9.534 -2.094 1.00 71.43 C ATOM 432 O PHE A 27 -2.559 -10.252 -2.730 1.00 12.45 O ATOM 433 CB PHE A 27 -0.806 -7.621 -3.501 1.00 73.31 C ATOM 434 CG PHE A 27 0.621 -8.184 -3.449 1.00 62.32 C ATOM 435 CD1 PHE A 27 1.547 -7.706 -2.527 1.00 13.14 C ATOM 436 CD2 PHE A 27 1.035 -9.176 -4.345 1.00 24.14 C ATOM 437 CE1 PHE A 27 2.833 -8.205 -2.494 1.00 64.43 C ATOM 438 CE2 PHE A 27 2.319 -9.670 -4.312 1.00 43.31 C ATOM 439 CZ PHE A 27 3.222 -9.182 -3.387 1.00 32.22 C ATOM 0 H PHE A 27 -0.456 -6.840 -1.156 1.00 74.54 H new ATOM 0 HA PHE A 27 -2.764 -7.712 -2.597 1.00 14.10 H new ATOM 0 HB2 PHE A 27 -1.268 -7.948 -4.432 1.00 73.31 H new ATOM 0 HB3 PHE A 27 -0.742 -6.534 -3.542 1.00 73.31 H new ATOM 0 HD1 PHE A 27 1.256 -6.935 -1.829 1.00 13.14 H new ATOM 0 HD2 PHE A 27 0.336 -9.560 -5.074 1.00 24.14 H new ATOM 0 HE1 PHE A 27 3.537 -7.829 -1.767 1.00 64.43 H new ATOM 0 HE2 PHE A 27 2.621 -10.438 -5.008 1.00 43.31 H new ATOM 0 HZ PHE A 27 4.231 -9.565 -3.363 1.00 32.22 H new ATOM 449 N LYS A 28 -0.925 -10.020 -1.165 1.00 23.53 N ATOM 450 CA LYS A 28 -0.838 -11.456 -0.833 1.00 13.21 C ATOM 451 C LYS A 28 -1.258 -11.723 0.629 1.00 2.11 C ATOM 452 O LYS A 28 -2.090 -12.594 0.885 1.00 14.40 O ATOM 453 CB LYS A 28 0.587 -12.009 -1.178 1.00 1.14 C ATOM 454 CG LYS A 28 1.823 -11.268 -0.577 1.00 73.05 C ATOM 455 CD LYS A 28 2.198 -11.686 0.867 1.00 60.34 C ATOM 456 CE LYS A 28 2.346 -13.216 1.056 1.00 33.44 C ATOM 457 NZ LYS A 28 2.601 -13.594 2.473 1.00 41.03 N ATOM 0 H LYS A 28 -0.286 -9.433 -0.629 1.00 23.53 H new ATOM 0 HA LYS A 28 -1.549 -12.005 -1.450 1.00 13.21 H new ATOM 0 HB2 LYS A 28 0.630 -13.049 -0.853 1.00 1.14 H new ATOM 0 HB3 LYS A 28 0.692 -12.009 -2.263 1.00 1.14 H new ATOM 0 HG2 LYS A 28 2.682 -11.442 -1.224 1.00 73.05 H new ATOM 0 HG3 LYS A 28 1.627 -10.196 -0.590 1.00 73.05 H new ATOM 0 HD2 LYS A 28 3.135 -11.203 1.143 1.00 60.34 H new ATOM 0 HD3 LYS A 28 1.435 -11.317 1.552 1.00 60.34 H new ATOM 0 HE2 LYS A 28 1.439 -13.711 0.709 1.00 33.44 H new ATOM 0 HE3 LYS A 28 3.165 -13.578 0.434 1.00 33.44 H new ATOM 0 HZ1 LYS A 28 2.591 -14.630 2.563 1.00 41.03 H new ATOM 0 HZ2 LYS A 28 3.529 -13.230 2.768 1.00 41.03 H new ATOM 0 HZ3 LYS A 28 1.861 -13.187 3.080 1.00 41.03 H new ATOM 471 N CYS A 29 -0.700 -10.951 1.579 1.00 22.21 N ATOM 472 CA CYS A 29 -0.886 -11.156 3.020 1.00 42.13 C ATOM 473 C CYS A 29 -2.261 -10.681 3.494 1.00 73.53 C ATOM 474 O CYS A 29 -2.844 -11.256 4.420 1.00 35.31 O ATOM 475 CB CYS A 29 0.244 -10.399 3.731 1.00 75.34 C ATOM 476 SG CYS A 29 0.114 -10.256 5.539 1.00 15.12 S ATOM 0 H CYS A 29 -0.099 -10.156 1.360 1.00 22.21 H new ATOM 0 HA CYS A 29 -0.846 -12.219 3.256 1.00 42.13 H new ATOM 0 HB2 CYS A 29 1.187 -10.893 3.495 1.00 75.34 H new ATOM 0 HB3 CYS A 29 0.297 -9.394 3.312 1.00 75.34 H new ATOM 0 HG CYS A 29 1.235 -10.623 6.085 1.00 15.12 H new ATOM 481 N GLY A 30 -2.765 -9.627 2.834 1.00 4.45 N ATOM 482 CA GLY A 30 -4.043 -9.018 3.173 1.00 1.42 C ATOM 483 C GLY A 30 -4.003 -8.213 4.464 1.00 32.31 C ATOM 484 O GLY A 30 -5.063 -7.958 5.054 1.00 1.24 O ATOM 0 H GLY A 30 -2.291 -9.179 2.050 1.00 4.45 H new ATOM 0 HA2 GLY A 30 -4.355 -8.367 2.357 1.00 1.42 H new ATOM 0 HA3 GLY A 30 -4.797 -9.800 3.264 1.00 1.42 H new ATOM 488 N VAL A 31 -2.785 -7.811 4.921 1.00 3.34 N ATOM 489 CA VAL A 31 -2.643 -6.946 6.108 1.00 52.33 C ATOM 490 C VAL A 31 -3.205 -5.549 5.805 1.00 44.34 C ATOM 491 O VAL A 31 -2.844 -4.946 4.787 1.00 64.20 O ATOM 492 CB VAL A 31 -1.168 -6.821 6.669 1.00 2.25 C ATOM 493 CG1 VAL A 31 -0.144 -6.449 5.586 1.00 44.14 C ATOM 494 CG2 VAL A 31 -1.105 -5.796 7.834 1.00 61.20 C ATOM 0 H VAL A 31 -1.901 -8.073 4.485 1.00 3.34 H new ATOM 0 HA VAL A 31 -3.215 -7.436 6.896 1.00 52.33 H new ATOM 0 HB VAL A 31 -0.898 -7.810 7.040 1.00 2.25 H new ATOM 0 HG11 VAL A 31 0.848 -6.378 6.032 1.00 44.14 H new ATOM 0 HG12 VAL A 31 -0.139 -7.215 4.811 1.00 44.14 H new ATOM 0 HG13 VAL A 31 -0.413 -5.489 5.145 1.00 44.14 H new ATOM 0 HG21 VAL A 31 -0.082 -5.727 8.203 1.00 61.20 H new ATOM 0 HG22 VAL A 31 -1.428 -4.818 7.476 1.00 61.20 H new ATOM 0 HG23 VAL A 31 -1.761 -6.122 8.641 1.00 61.20 H new ATOM 504 N PRO A 32 -4.157 -5.046 6.649 1.00 74.50 N ATOM 505 CA PRO A 32 -4.615 -3.647 6.587 1.00 13.31 C ATOM 506 C PRO A 32 -3.452 -2.641 6.699 1.00 11.20 C ATOM 507 O PRO A 32 -2.553 -2.805 7.534 1.00 74.51 O ATOM 508 CB PRO A 32 -5.585 -3.541 7.789 1.00 52.41 C ATOM 509 CG PRO A 32 -6.095 -4.937 7.959 1.00 32.01 C ATOM 510 CD PRO A 32 -4.900 -5.810 7.695 1.00 1.11 C ATOM 0 HA PRO A 32 -5.084 -3.403 5.634 1.00 13.31 H new ATOM 0 HB2 PRO A 32 -5.074 -3.190 8.686 1.00 52.41 H new ATOM 0 HB3 PRO A 32 -6.396 -2.840 7.589 1.00 52.41 H new ATOM 0 HG2 PRO A 32 -6.489 -5.096 8.963 1.00 32.01 H new ATOM 0 HG3 PRO A 32 -6.905 -5.151 7.262 1.00 32.01 H new ATOM 0 HD2 PRO A 32 -4.299 -5.956 8.593 1.00 1.11 H new ATOM 0 HD3 PRO A 32 -5.192 -6.799 7.343 1.00 1.11 H new ATOM 518 N LYS A 33 -3.493 -1.625 5.825 1.00 64.24 N ATOM 519 CA LYS A 33 -2.531 -0.508 5.769 1.00 73.11 C ATOM 520 C LYS A 33 -2.271 0.111 7.168 1.00 24.35 C ATOM 521 O LYS A 33 -1.154 0.534 7.470 1.00 11.42 O ATOM 522 CB LYS A 33 -3.101 0.577 4.813 1.00 3.10 C ATOM 523 CG LYS A 33 -2.190 1.801 4.587 1.00 61.11 C ATOM 524 CD LYS A 33 -2.896 2.955 3.842 1.00 41.00 C ATOM 525 CE LYS A 33 -4.054 3.570 4.654 1.00 21.22 C ATOM 526 NZ LYS A 33 -4.745 4.658 3.909 1.00 53.24 N ATOM 0 H LYS A 33 -4.220 -1.553 5.113 1.00 64.24 H new ATOM 0 HA LYS A 33 -1.577 -0.889 5.405 1.00 73.11 H new ATOM 0 HB2 LYS A 33 -3.307 0.115 3.848 1.00 3.10 H new ATOM 0 HB3 LYS A 33 -4.055 0.923 5.211 1.00 3.10 H new ATOM 0 HG2 LYS A 33 -1.834 2.164 5.551 1.00 61.11 H new ATOM 0 HG3 LYS A 33 -1.313 1.493 4.018 1.00 61.11 H new ATOM 0 HD2 LYS A 33 -2.167 3.732 3.611 1.00 41.00 H new ATOM 0 HD3 LYS A 33 -3.281 2.586 2.891 1.00 41.00 H new ATOM 0 HE2 LYS A 33 -4.773 2.791 4.906 1.00 21.22 H new ATOM 0 HE3 LYS A 33 -3.668 3.964 5.594 1.00 21.22 H new ATOM 0 HZ1 LYS A 33 -5.516 5.043 4.492 1.00 53.24 H new ATOM 0 HZ2 LYS A 33 -4.066 5.415 3.690 1.00 53.24 H new ATOM 0 HZ3 LYS A 33 -5.137 4.278 3.024 1.00 53.24 H new ATOM 540 N SER A 34 -3.321 0.112 8.007 1.00 75.34 N ATOM 541 CA SER A 34 -3.311 0.688 9.358 1.00 54.22 C ATOM 542 C SER A 34 -2.276 0.004 10.276 1.00 75.34 C ATOM 543 O SER A 34 -1.634 0.670 11.107 1.00 3.32 O ATOM 544 CB SER A 34 -4.723 0.554 9.963 1.00 42.12 C ATOM 545 OG SER A 34 -5.187 -0.790 9.857 1.00 23.14 O ATOM 0 H SER A 34 -4.221 -0.298 7.756 1.00 75.34 H new ATOM 0 HA SER A 34 -3.025 1.737 9.281 1.00 54.22 H new ATOM 0 HB2 SER A 34 -4.707 0.858 11.010 1.00 42.12 H new ATOM 0 HB3 SER A 34 -5.411 1.224 9.447 1.00 42.12 H new ATOM 0 HG SER A 34 -6.083 -0.858 10.247 1.00 23.14 H new ATOM 551 N GLU A 35 -2.149 -1.336 10.145 1.00 3.14 N ATOM 552 CA GLU A 35 -1.218 -2.129 10.980 1.00 13.31 C ATOM 553 C GLU A 35 0.238 -1.945 10.524 1.00 44.21 C ATOM 554 O GLU A 35 1.165 -2.126 11.322 1.00 41.11 O ATOM 555 CB GLU A 35 -1.593 -3.637 10.947 1.00 34.02 C ATOM 556 CG GLU A 35 -3.042 -3.952 11.364 1.00 11.53 C ATOM 557 CD GLU A 35 -3.269 -5.459 11.606 1.00 34.52 C ATOM 558 OE1 GLU A 35 -3.256 -6.241 10.634 1.00 5.40 O ATOM 559 OE2 GLU A 35 -3.414 -5.871 12.778 1.00 30.13 O ATOM 0 H GLU A 35 -2.678 -1.890 9.471 1.00 3.14 H new ATOM 0 HA GLU A 35 -1.308 -1.764 12.003 1.00 13.31 H new ATOM 0 HB2 GLU A 35 -1.430 -4.015 9.938 1.00 34.02 H new ATOM 0 HB3 GLU A 35 -0.914 -4.180 11.605 1.00 34.02 H new ATOM 0 HG2 GLU A 35 -3.284 -3.400 12.272 1.00 11.53 H new ATOM 0 HG3 GLU A 35 -3.724 -3.604 10.588 1.00 11.53 H new ATOM 566 N ALA A 36 0.417 -1.504 9.267 1.00 42.11 N ATOM 567 CA ALA A 36 1.738 -1.273 8.675 1.00 64.33 C ATOM 568 C ALA A 36 2.216 0.138 9.034 1.00 52.04 C ATOM 569 O ALA A 36 3.137 0.295 9.842 1.00 4.14 O ATOM 570 CB ALA A 36 1.688 -1.494 7.154 1.00 61.44 C ATOM 0 H ALA A 36 -0.356 -1.298 8.634 1.00 42.11 H new ATOM 0 HA ALA A 36 2.455 -1.987 9.080 1.00 64.33 H new ATOM 0 HB1 ALA A 36 2.676 -1.319 6.728 1.00 61.44 H new ATOM 0 HB2 ALA A 36 1.379 -2.518 6.945 1.00 61.44 H new ATOM 0 HB3 ALA A 36 0.973 -0.802 6.709 1.00 61.44 H new