USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 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 13 ASN : amide:sc= -0.696 K(o=-0.47,f=-4) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -172:sc= 0.223 (180deg=-0.316) USER MOD Set 2.1: A 12 CYS SG : rot 136:sc= -2.17! USER MOD Set 2.2: A 15 CYS SG : rot -35:sc= -4.27! USER MOD Set 2.3: A 26 CYS SG : rot 25:sc= -2.66! USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -4.78! C(o=-4.8!,f=-9.4!) USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= -0.0114 (180deg=-0.203) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 156:sc= -0.0082 (180deg=-0.856) USER MOD Single : A 29 CYS SG : rot 130:sc= -0.18 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 4.438 4.745 -0.305 1.00 21.45 N ATOM 128 CA ASP A 9 3.559 3.689 0.213 1.00 51.31 C ATOM 129 C ASP A 9 3.858 3.337 1.685 1.00 61.11 C ATOM 130 O ASP A 9 4.703 3.966 2.341 1.00 50.12 O ATOM 131 CB ASP A 9 3.677 2.431 -0.704 1.00 73.21 C ATOM 132 CG ASP A 9 5.090 1.864 -0.849 1.00 70.14 C ATOM 133 OD1 ASP A 9 5.519 1.060 0.004 1.00 53.21 O ATOM 134 OD2 ASP A 9 5.767 2.225 -1.825 1.00 22.00 O ATOM 0 HA ASP A 9 2.534 4.061 0.196 1.00 51.31 H new ATOM 0 HB2 ASP A 9 3.028 1.650 -0.308 1.00 73.21 H new ATOM 0 HB3 ASP A 9 3.301 2.686 -1.695 1.00 73.21 H new ATOM 139 N TRP A 10 3.143 2.321 2.185 1.00 10.41 N ATOM 140 CA TRP A 10 3.299 1.781 3.545 1.00 63.15 C ATOM 141 C TRP A 10 3.957 0.396 3.483 1.00 53.50 C ATOM 142 O TRP A 10 3.857 -0.314 2.480 1.00 53.21 O ATOM 143 CB TRP A 10 1.933 1.746 4.288 1.00 72.31 C ATOM 144 CG TRP A 10 0.803 1.061 3.564 1.00 33.32 C ATOM 145 CD1 TRP A 10 -0.128 1.638 2.747 1.00 1.24 C ATOM 146 CD2 TRP A 10 0.481 -0.334 3.611 1.00 70.42 C ATOM 147 NE1 TRP A 10 -1.029 0.693 2.323 1.00 41.15 N ATOM 148 CE2 TRP A 10 -0.665 -0.528 2.831 1.00 22.33 C ATOM 149 CE3 TRP A 10 1.063 -1.430 4.239 1.00 64.13 C ATOM 150 CZ2 TRP A 10 -1.249 -1.774 2.673 1.00 62.15 C ATOM 151 CZ3 TRP A 10 0.489 -2.669 4.079 1.00 11.24 C ATOM 152 CH2 TRP A 10 -0.658 -2.833 3.300 1.00 23.33 C ATOM 0 H TRP A 10 2.424 1.840 1.645 1.00 10.41 H new ATOM 0 HA TRP A 10 3.953 2.438 4.118 1.00 63.15 H new ATOM 0 HB2 TRP A 10 2.077 1.249 5.248 1.00 72.31 H new ATOM 0 HB3 TRP A 10 1.632 2.772 4.502 1.00 72.31 H new ATOM 0 HD1 TRP A 10 -0.152 2.683 2.475 1.00 1.24 H new ATOM 0 HE1 TRP A 10 -1.838 0.870 1.727 1.00 41.15 H new ATOM 0 HE3 TRP A 10 1.951 -1.310 4.842 1.00 64.13 H new ATOM 0 HZ2 TRP A 10 -2.139 -1.903 2.076 1.00 62.15 H new ATOM 0 HZ3 TRP A 10 0.931 -3.527 4.563 1.00 11.24 H new ATOM 0 HH2 TRP A 10 -1.087 -3.818 3.191 1.00 23.33 H new ATOM 163 N LEU A 11 4.637 0.038 4.572 1.00 34.24 N ATOM 164 CA LEU A 11 5.399 -1.212 4.685 1.00 31.22 C ATOM 165 C LEU A 11 4.688 -2.108 5.716 1.00 35.23 C ATOM 166 O LEU A 11 4.384 -1.646 6.816 1.00 54.22 O ATOM 167 CB LEU A 11 6.885 -0.893 5.102 1.00 5.24 C ATOM 168 CG LEU A 11 8.013 -1.807 4.494 1.00 44.12 C ATOM 169 CD1 LEU A 11 7.873 -3.288 4.918 1.00 42.41 C ATOM 170 CD2 LEU A 11 8.060 -1.666 2.948 1.00 4.44 C ATOM 0 H LEU A 11 4.677 0.613 5.413 1.00 34.24 H new ATOM 0 HA LEU A 11 5.441 -1.737 3.731 1.00 31.22 H new ATOM 0 HB2 LEU A 11 7.100 0.139 4.825 1.00 5.24 H new ATOM 0 HB3 LEU A 11 6.951 -0.952 6.188 1.00 5.24 H new ATOM 0 HG LEU A 11 8.961 -1.458 4.903 1.00 44.12 H new ATOM 0 HD11 LEU A 11 8.677 -3.872 4.470 1.00 42.41 H new ATOM 0 HD12 LEU A 11 7.932 -3.363 6.004 1.00 42.41 H new ATOM 0 HD13 LEU A 11 6.912 -3.674 4.579 1.00 42.41 H new ATOM 0 HD21 LEU A 11 8.846 -2.306 2.548 1.00 4.44 H new ATOM 0 HD22 LEU A 11 7.100 -1.964 2.526 1.00 4.44 H new ATOM 0 HD23 LEU A 11 8.267 -0.629 2.683 1.00 4.44 H new ATOM 182 N CYS A 12 4.403 -3.362 5.341 1.00 40.24 N ATOM 183 CA CYS A 12 3.767 -4.345 6.236 1.00 12.53 C ATOM 184 C CYS A 12 4.692 -4.705 7.420 1.00 50.50 C ATOM 185 O CYS A 12 5.924 -4.608 7.310 1.00 51.51 O ATOM 186 CB CYS A 12 3.414 -5.630 5.463 1.00 15.41 C ATOM 187 SG CYS A 12 2.636 -6.906 6.486 1.00 64.41 S ATOM 0 H CYS A 12 4.606 -3.726 4.410 1.00 40.24 H new ATOM 0 HA CYS A 12 2.856 -3.890 6.626 1.00 12.53 H new ATOM 0 HB2 CYS A 12 2.743 -5.377 4.642 1.00 15.41 H new ATOM 0 HB3 CYS A 12 4.322 -6.037 5.019 1.00 15.41 H new ATOM 0 HG CYS A 12 1.627 -7.420 5.847 1.00 64.41 H new ATOM 192 N ASN A 13 4.088 -5.117 8.550 1.00 12.12 N ATOM 193 CA ASN A 13 4.829 -5.643 9.720 1.00 14.22 C ATOM 194 C ASN A 13 4.791 -7.188 9.720 1.00 21.13 C ATOM 195 O ASN A 13 5.647 -7.839 10.329 1.00 21.42 O ATOM 196 CB ASN A 13 4.263 -5.072 11.060 1.00 61.41 C ATOM 197 CG ASN A 13 2.754 -5.292 11.262 1.00 2.45 C ATOM 198 OD1 ASN A 13 2.310 -6.346 11.724 1.00 41.13 O ATOM 199 ND2 ASN A 13 1.963 -4.280 10.956 1.00 12.45 N ATOM 0 H ASN A 13 3.077 -5.096 8.681 1.00 12.12 H new ATOM 0 HA ASN A 13 5.866 -5.317 9.641 1.00 14.22 H new ATOM 0 HB2 ASN A 13 4.798 -5.532 11.891 1.00 61.41 H new ATOM 0 HB3 ASN A 13 4.470 -4.003 11.100 1.00 61.41 H new ATOM 0 HD21 ASN A 13 0.956 -4.358 11.100 1.00 12.45 H new ATOM 0 HD22 ASN A 13 2.359 -3.420 10.575 1.00 12.45 H new ATOM 206 N LYS A 14 3.795 -7.767 9.015 1.00 62.32 N ATOM 207 CA LYS A 14 3.557 -9.225 8.981 1.00 24.43 C ATOM 208 C LYS A 14 4.370 -9.897 7.861 1.00 54.51 C ATOM 209 O LYS A 14 5.332 -10.624 8.157 1.00 63.34 O ATOM 210 CB LYS A 14 2.036 -9.524 8.853 1.00 42.22 C ATOM 211 CG LYS A 14 1.194 -8.709 9.856 1.00 3.11 C ATOM 212 CD LYS A 14 -0.182 -9.312 10.166 1.00 14.52 C ATOM 213 CE LYS A 14 -0.957 -8.459 11.187 1.00 13.21 C ATOM 214 NZ LYS A 14 -0.152 -8.139 12.404 1.00 22.12 N ATOM 0 H LYS A 14 3.132 -7.234 8.452 1.00 62.32 H new ATOM 0 HA LYS A 14 3.902 -9.653 9.922 1.00 24.43 H new ATOM 0 HB2 LYS A 14 1.708 -9.299 7.838 1.00 42.22 H new ATOM 0 HB3 LYS A 14 1.862 -10.588 9.015 1.00 42.22 H new ATOM 0 HG2 LYS A 14 1.753 -8.613 10.787 1.00 3.11 H new ATOM 0 HG3 LYS A 14 1.055 -7.702 9.462 1.00 3.11 H new ATOM 0 HD2 LYS A 14 -0.760 -9.393 9.246 1.00 14.52 H new ATOM 0 HD3 LYS A 14 -0.058 -10.323 10.555 1.00 14.52 H new ATOM 0 HE2 LYS A 14 -1.274 -7.530 10.712 1.00 13.21 H new ATOM 0 HE3 LYS A 14 -1.862 -8.989 11.484 1.00 13.21 H new ATOM 0 HZ1 LYS A 14 -0.761 -7.682 13.113 1.00 22.12 H new ATOM 0 HZ2 LYS A 14 0.242 -9.016 12.800 1.00 22.12 H new ATOM 0 HZ3 LYS A 14 0.624 -7.495 12.148 1.00 22.12 H new ATOM 228 N CYS A 15 4.005 -9.653 6.571 1.00 23.32 N ATOM 229 CA CYS A 15 4.764 -10.213 5.439 1.00 2.24 C ATOM 230 C CYS A 15 6.009 -9.356 5.151 1.00 2.24 C ATOM 231 O CYS A 15 7.022 -9.861 4.653 1.00 73.25 O ATOM 232 CB CYS A 15 3.880 -10.285 4.196 1.00 50.53 C ATOM 233 SG CYS A 15 3.197 -8.688 3.684 1.00 60.02 S ATOM 0 H CYS A 15 3.204 -9.082 6.302 1.00 23.32 H new ATOM 0 HA CYS A 15 5.086 -11.220 5.703 1.00 2.24 H new ATOM 0 HB2 CYS A 15 4.461 -10.701 3.373 1.00 50.53 H new ATOM 0 HB3 CYS A 15 3.058 -10.976 4.387 1.00 50.53 H new ATOM 0 HG CYS A 15 2.941 -7.968 4.736 1.00 60.02 H new ATOM 238 N GLY A 16 5.900 -8.055 5.471 1.00 4.02 N ATOM 239 CA GLY A 16 6.977 -7.094 5.260 1.00 50.44 C ATOM 240 C GLY A 16 7.167 -6.745 3.795 1.00 21.14 C ATOM 241 O GLY A 16 8.298 -6.725 3.299 1.00 70.33 O ATOM 0 H GLY A 16 5.060 -7.648 5.883 1.00 4.02 H new ATOM 0 HA2 GLY A 16 6.763 -6.185 5.822 1.00 50.44 H new ATOM 0 HA3 GLY A 16 7.907 -7.502 5.656 1.00 50.44 H new ATOM 245 N VAL A 17 6.045 -6.482 3.091 1.00 50.43 N ATOM 246 CA VAL A 17 6.061 -6.158 1.650 1.00 50.52 C ATOM 247 C VAL A 17 5.834 -4.662 1.392 1.00 40.32 C ATOM 248 O VAL A 17 5.433 -3.904 2.284 1.00 61.11 O ATOM 249 CB VAL A 17 5.013 -7.001 0.832 1.00 75.12 C ATOM 250 CG1 VAL A 17 5.293 -8.508 0.979 1.00 24.43 C ATOM 251 CG2 VAL A 17 3.556 -6.643 1.212 1.00 12.01 C ATOM 0 H VAL A 17 5.111 -6.488 3.502 1.00 50.43 H new ATOM 0 HA VAL A 17 7.059 -6.424 1.302 1.00 50.52 H new ATOM 0 HB VAL A 17 5.128 -6.742 -0.221 1.00 75.12 H new ATOM 0 HG11 VAL A 17 4.557 -9.072 0.406 1.00 24.43 H new ATOM 0 HG12 VAL A 17 6.292 -8.731 0.605 1.00 24.43 H new ATOM 0 HG13 VAL A 17 5.228 -8.789 2.030 1.00 24.43 H new ATOM 0 HG21 VAL A 17 2.867 -7.249 0.623 1.00 12.01 H new ATOM 0 HG22 VAL A 17 3.398 -6.840 2.272 1.00 12.01 H new ATOM 0 HG23 VAL A 17 3.376 -5.587 1.009 1.00 12.01 H new ATOM 261 N GLN A 18 6.120 -4.276 0.147 1.00 5.00 N ATOM 262 CA GLN A 18 5.914 -2.934 -0.395 1.00 14.15 C ATOM 263 C GLN A 18 4.666 -2.963 -1.292 1.00 0.23 C ATOM 264 O GLN A 18 4.633 -3.736 -2.259 1.00 22.23 O ATOM 265 CB GLN A 18 7.163 -2.572 -1.234 1.00 31.14 C ATOM 266 CG GLN A 18 7.164 -1.191 -1.890 1.00 41.42 C ATOM 267 CD GLN A 18 8.358 -1.016 -2.827 1.00 50.23 C ATOM 268 OE1 GLN A 18 8.280 -1.284 -4.026 1.00 53.54 O ATOM 269 NE2 GLN A 18 9.490 -0.602 -2.277 1.00 14.05 N ATOM 0 H GLN A 18 6.518 -4.918 -0.539 1.00 5.00 H new ATOM 0 HA GLN A 18 5.771 -2.198 0.396 1.00 14.15 H new ATOM 0 HB2 GLN A 18 8.040 -2.645 -0.591 1.00 31.14 H new ATOM 0 HB3 GLN A 18 7.278 -3.322 -2.016 1.00 31.14 H new ATOM 0 HG2 GLN A 18 6.238 -1.052 -2.449 1.00 41.42 H new ATOM 0 HG3 GLN A 18 7.190 -0.421 -1.119 1.00 41.42 H new ATOM 0 HE21 GLN A 18 9.524 -0.387 -1.280 1.00 14.05 H new ATOM 0 HE22 GLN A 18 10.327 -0.498 -2.850 1.00 14.05 H new ATOM 278 N ASN A 19 3.646 -2.155 -0.977 1.00 35.22 N ATOM 279 CA ASN A 19 2.441 -2.020 -1.826 1.00 23.23 C ATOM 280 C ASN A 19 2.621 -0.824 -2.789 1.00 51.12 C ATOM 281 O ASN A 19 3.713 -0.262 -2.878 1.00 70.02 O ATOM 282 CB ASN A 19 1.168 -1.856 -0.950 1.00 10.31 C ATOM 283 CG ASN A 19 1.111 -0.531 -0.192 1.00 42.10 C ATOM 284 OD1 ASN A 19 2.080 -0.092 0.406 1.00 71.53 O ATOM 285 ND2 ASN A 19 -0.016 0.140 -0.245 1.00 3.31 N ATOM 0 H ASN A 19 3.626 -1.578 -0.136 1.00 35.22 H new ATOM 0 HA ASN A 19 2.313 -2.926 -2.418 1.00 23.23 H new ATOM 0 HB2 ASN A 19 0.287 -1.939 -1.586 1.00 10.31 H new ATOM 0 HB3 ASN A 19 1.122 -2.676 -0.234 1.00 10.31 H new ATOM 0 HD21 ASN A 19 -0.093 1.045 0.219 1.00 3.31 H new ATOM 0 HD22 ASN A 19 -0.815 -0.244 -0.750 1.00 3.31 H new ATOM 292 N PHE A 20 1.552 -0.443 -3.520 1.00 32.33 N ATOM 293 CA PHE A 20 1.563 0.733 -4.420 1.00 33.12 C ATOM 294 C PHE A 20 0.780 1.917 -3.782 1.00 23.00 C ATOM 295 O PHE A 20 0.079 2.659 -4.468 1.00 62.43 O ATOM 296 CB PHE A 20 1.023 0.352 -5.840 1.00 13.31 C ATOM 297 CG PHE A 20 1.186 1.476 -6.881 1.00 43.33 C ATOM 298 CD1 PHE A 20 2.454 1.988 -7.176 1.00 10.53 C ATOM 299 CD2 PHE A 20 0.079 2.059 -7.508 1.00 33.24 C ATOM 300 CE1 PHE A 20 2.607 3.034 -8.077 1.00 4.15 C ATOM 301 CE2 PHE A 20 0.238 3.107 -8.404 1.00 13.33 C ATOM 302 CZ PHE A 20 1.500 3.591 -8.688 1.00 53.20 C ATOM 0 H PHE A 20 0.660 -0.938 -3.504 1.00 32.33 H new ATOM 0 HA PHE A 20 2.592 1.066 -4.554 1.00 33.12 H new ATOM 0 HB2 PHE A 20 1.546 -0.537 -6.192 1.00 13.31 H new ATOM 0 HB3 PHE A 20 -0.032 0.091 -5.761 1.00 13.31 H new ATOM 0 HD1 PHE A 20 3.325 1.565 -6.697 1.00 10.53 H new ATOM 0 HD2 PHE A 20 -0.912 1.689 -7.292 1.00 33.24 H new ATOM 0 HE1 PHE A 20 3.593 3.413 -8.300 1.00 4.15 H new ATOM 0 HE2 PHE A 20 -0.627 3.545 -8.880 1.00 13.33 H new ATOM 0 HZ PHE A 20 1.622 4.405 -9.388 1.00 53.20 H new ATOM 312 N LYS A 21 0.932 2.076 -2.454 1.00 33.31 N ATOM 313 CA LYS A 21 0.275 3.114 -1.633 1.00 23.22 C ATOM 314 C LYS A 21 -1.266 2.981 -1.594 1.00 64.41 C ATOM 315 O LYS A 21 -1.831 2.641 -0.542 1.00 2.22 O ATOM 316 CB LYS A 21 0.725 4.541 -2.057 1.00 33.35 C ATOM 317 CG LYS A 21 0.361 5.613 -1.021 1.00 13.44 C ATOM 318 CD LYS A 21 0.871 7.022 -1.395 1.00 3.14 C ATOM 319 CE LYS A 21 0.311 8.108 -0.462 1.00 23.24 C ATOM 320 NZ LYS A 21 -1.169 8.252 -0.583 1.00 73.23 N ATOM 0 H LYS A 21 1.536 1.466 -1.903 1.00 33.31 H new ATOM 0 HA LYS A 21 0.609 2.949 -0.609 1.00 23.22 H new ATOM 0 HB2 LYS A 21 1.804 4.545 -2.213 1.00 33.35 H new ATOM 0 HB3 LYS A 21 0.264 4.794 -3.012 1.00 33.35 H new ATOM 0 HG2 LYS A 21 -0.723 5.645 -0.907 1.00 13.44 H new ATOM 0 HG3 LYS A 21 0.775 5.329 -0.054 1.00 13.44 H new ATOM 0 HD2 LYS A 21 1.960 7.035 -1.353 1.00 3.14 H new ATOM 0 HD3 LYS A 21 0.589 7.248 -2.423 1.00 3.14 H new ATOM 0 HE2 LYS A 21 0.567 7.865 0.569 1.00 23.24 H new ATOM 0 HE3 LYS A 21 0.786 9.062 -0.692 1.00 23.24 H new ATOM 0 HZ1 LYS A 21 -1.470 9.136 -0.126 1.00 73.23 H new ATOM 0 HZ2 LYS A 21 -1.435 8.274 -1.588 1.00 73.23 H new ATOM 0 HZ3 LYS A 21 -1.635 7.446 -0.119 1.00 73.23 H new ATOM 334 N ARG A 22 -1.920 3.258 -2.752 1.00 3.41 N ATOM 335 CA ARG A 22 -3.376 3.088 -2.981 1.00 53.53 C ATOM 336 C ARG A 22 -3.919 1.747 -2.448 1.00 5.51 C ATOM 337 O ARG A 22 -5.063 1.692 -1.973 1.00 52.34 O ATOM 338 CB ARG A 22 -3.703 3.212 -4.510 1.00 64.33 C ATOM 339 CG ARG A 22 -4.085 4.624 -4.995 1.00 53.41 C ATOM 340 CD ARG A 22 -5.391 5.131 -4.354 1.00 53.22 C ATOM 341 NE ARG A 22 -5.863 6.382 -4.973 1.00 35.54 N ATOM 342 CZ ARG A 22 -7.017 7.002 -4.684 1.00 44.35 C ATOM 343 NH1 ARG A 22 -7.852 6.524 -3.758 1.00 71.52 N ATOM 344 NH2 ARG A 22 -7.337 8.109 -5.338 1.00 20.12 N ATOM 0 H ARG A 22 -1.434 3.616 -3.574 1.00 3.41 H new ATOM 0 HA ARG A 22 -3.871 3.883 -2.423 1.00 53.53 H new ATOM 0 HB2 ARG A 22 -2.836 2.874 -5.078 1.00 64.33 H new ATOM 0 HB3 ARG A 22 -4.522 2.532 -4.745 1.00 64.33 H new ATOM 0 HG2 ARG A 22 -3.276 5.317 -4.762 1.00 53.41 H new ATOM 0 HG3 ARG A 22 -4.195 4.616 -6.079 1.00 53.41 H new ATOM 0 HD2 ARG A 22 -6.162 4.366 -4.450 1.00 53.22 H new ATOM 0 HD3 ARG A 22 -5.232 5.292 -3.288 1.00 53.22 H new ATOM 0 HE ARG A 22 -5.264 6.811 -5.678 1.00 35.54 H new ATOM 0 HH11 ARG A 22 -7.618 5.669 -3.253 1.00 71.52 H new ATOM 0 HH12 ARG A 22 -8.724 7.013 -3.556 1.00 71.52 H new ATOM 0 HH21 ARG A 22 -6.709 8.480 -6.051 1.00 20.12 H new ATOM 0 HH22 ARG A 22 -8.211 8.591 -5.128 1.00 20.12 H new ATOM 358 N ARG A 23 -3.088 0.684 -2.558 1.00 72.05 N ATOM 359 CA ARG A 23 -3.400 -0.648 -2.025 1.00 25.41 C ATOM 360 C ARG A 23 -3.649 -0.531 -0.515 1.00 34.54 C ATOM 361 O ARG A 23 -2.717 -0.329 0.255 1.00 54.34 O ATOM 362 CB ARG A 23 -2.247 -1.642 -2.324 1.00 51.34 C ATOM 363 CG ARG A 23 -1.977 -1.926 -3.821 1.00 65.02 C ATOM 364 CD ARG A 23 -3.047 -2.811 -4.500 1.00 24.53 C ATOM 365 NE ARG A 23 -4.336 -2.124 -4.688 1.00 51.52 N ATOM 366 CZ ARG A 23 -5.431 -2.692 -5.226 1.00 15.33 C ATOM 367 NH1 ARG A 23 -5.416 -3.962 -5.641 1.00 31.30 N ATOM 368 NH2 ARG A 23 -6.555 -1.990 -5.316 1.00 60.14 N ATOM 0 H ARG A 23 -2.181 0.734 -3.022 1.00 72.05 H new ATOM 0 HA ARG A 23 -4.297 -1.035 -2.509 1.00 25.41 H new ATOM 0 HB2 ARG A 23 -1.332 -1.254 -1.876 1.00 51.34 H new ATOM 0 HB3 ARG A 23 -2.469 -2.587 -1.828 1.00 51.34 H new ATOM 0 HG2 ARG A 23 -1.915 -0.977 -4.354 1.00 65.02 H new ATOM 0 HG3 ARG A 23 -1.006 -2.411 -3.918 1.00 65.02 H new ATOM 0 HD2 ARG A 23 -2.674 -3.141 -5.470 1.00 24.53 H new ATOM 0 HD3 ARG A 23 -3.204 -3.706 -3.898 1.00 24.53 H new ATOM 0 HE ARG A 23 -4.403 -1.151 -4.390 1.00 51.52 H new ATOM 0 HH11 ARG A 23 -4.565 -4.517 -5.552 1.00 31.30 H new ATOM 0 HH12 ARG A 23 -6.255 -4.376 -6.046 1.00 31.30 H new ATOM 0 HH21 ARG A 23 -6.584 -1.028 -4.979 1.00 60.14 H new ATOM 0 HH22 ARG A 23 -7.389 -2.413 -5.722 1.00 60.14 H new ATOM 382 N GLU A 24 -4.930 -0.570 -0.142 1.00 34.15 N ATOM 383 CA GLU A 24 -5.379 -0.308 1.236 1.00 42.34 C ATOM 384 C GLU A 24 -5.057 -1.516 2.143 1.00 2.32 C ATOM 385 O GLU A 24 -4.953 -1.384 3.366 1.00 15.12 O ATOM 386 CB GLU A 24 -6.898 0.038 1.211 1.00 54.33 C ATOM 387 CG GLU A 24 -7.438 0.774 2.459 1.00 54.41 C ATOM 388 CD GLU A 24 -8.888 1.263 2.276 1.00 43.30 C ATOM 389 OE1 GLU A 24 -9.823 0.469 2.490 1.00 30.50 O ATOM 390 OE2 GLU A 24 -9.090 2.439 1.899 1.00 41.22 O ATOM 0 H GLU A 24 -5.691 -0.785 -0.786 1.00 34.15 H new ATOM 0 HA GLU A 24 -4.846 0.544 1.657 1.00 42.34 H new ATOM 0 HB2 GLU A 24 -7.097 0.654 0.334 1.00 54.33 H new ATOM 0 HB3 GLU A 24 -7.461 -0.887 1.085 1.00 54.33 H new ATOM 0 HG2 GLU A 24 -7.389 0.107 3.320 1.00 54.41 H new ATOM 0 HG3 GLU A 24 -6.796 1.627 2.680 1.00 54.41 H new ATOM 397 N LYS A 25 -4.893 -2.692 1.510 1.00 21.31 N ATOM 398 CA LYS A 25 -4.458 -3.941 2.161 1.00 54.23 C ATOM 399 C LYS A 25 -3.258 -4.512 1.377 1.00 61.33 C ATOM 400 O LYS A 25 -3.090 -4.190 0.189 1.00 42.22 O ATOM 401 CB LYS A 25 -5.624 -4.973 2.190 1.00 74.04 C ATOM 402 CG LYS A 25 -6.936 -4.429 2.807 1.00 15.04 C ATOM 403 CD LYS A 25 -8.079 -5.477 2.847 1.00 51.31 C ATOM 404 CE LYS A 25 -7.808 -6.622 3.831 1.00 74.25 C ATOM 405 NZ LYS A 25 -8.862 -7.675 3.758 1.00 50.23 N ATOM 0 H LYS A 25 -5.063 -2.803 0.510 1.00 21.31 H new ATOM 0 HA LYS A 25 -4.164 -3.736 3.190 1.00 54.23 H new ATOM 0 HB2 LYS A 25 -5.825 -5.306 1.172 1.00 74.04 H new ATOM 0 HB3 LYS A 25 -5.305 -5.849 2.755 1.00 74.04 H new ATOM 0 HG2 LYS A 25 -6.736 -4.082 3.821 1.00 15.04 H new ATOM 0 HG3 LYS A 25 -7.267 -3.563 2.233 1.00 15.04 H new ATOM 0 HD2 LYS A 25 -9.010 -4.981 3.123 1.00 51.31 H new ATOM 0 HD3 LYS A 25 -8.221 -5.890 1.848 1.00 51.31 H new ATOM 0 HE2 LYS A 25 -6.836 -7.065 3.615 1.00 74.25 H new ATOM 0 HE3 LYS A 25 -7.759 -6.226 4.845 1.00 74.25 H new ATOM 0 HZ1 LYS A 25 -8.644 -8.432 4.437 1.00 50.23 H new ATOM 0 HZ2 LYS A 25 -9.786 -7.258 3.989 1.00 50.23 H new ATOM 0 HZ3 LYS A 25 -8.891 -8.071 2.797 1.00 50.23 H new ATOM 419 N CYS A 26 -2.413 -5.332 2.052 1.00 60.44 N ATOM 420 CA CYS A 26 -1.295 -6.045 1.395 1.00 20.42 C ATOM 421 C CYS A 26 -1.828 -6.991 0.311 1.00 25.13 C ATOM 422 O CYS A 26 -2.750 -7.766 0.559 1.00 3.54 O ATOM 423 CB CYS A 26 -0.432 -6.836 2.415 1.00 70.12 C ATOM 424 SG CYS A 26 0.837 -5.836 3.240 1.00 1.31 S ATOM 0 H CYS A 26 -2.488 -5.514 3.053 1.00 60.44 H new ATOM 0 HA CYS A 26 -0.656 -5.292 0.934 1.00 20.42 H new ATOM 0 HB2 CYS A 26 -1.087 -7.269 3.171 1.00 70.12 H new ATOM 0 HB3 CYS A 26 0.052 -7.666 1.900 1.00 70.12 H new ATOM 0 HG CYS A 26 0.475 -4.587 3.238 1.00 1.31 H new ATOM 429 N PHE A 27 -1.188 -6.939 -0.862 1.00 22.33 N ATOM 430 CA PHE A 27 -1.601 -7.676 -2.075 1.00 0.43 C ATOM 431 C PHE A 27 -1.544 -9.218 -1.914 1.00 61.40 C ATOM 432 O PHE A 27 -2.128 -9.947 -2.722 1.00 1.03 O ATOM 433 CB PHE A 27 -0.733 -7.203 -3.279 1.00 41.32 C ATOM 434 CG PHE A 27 0.794 -7.380 -3.143 1.00 1.33 C ATOM 435 CD1 PHE A 27 1.573 -6.412 -2.502 1.00 73.15 C ATOM 436 CD2 PHE A 27 1.444 -8.501 -3.668 1.00 31.04 C ATOM 437 CE1 PHE A 27 2.943 -6.559 -2.396 1.00 14.21 C ATOM 438 CE2 PHE A 27 2.816 -8.643 -3.560 1.00 41.34 C ATOM 439 CZ PHE A 27 3.564 -7.676 -2.919 1.00 62.34 C ATOM 0 H PHE A 27 -0.351 -6.374 -1.004 1.00 22.33 H new ATOM 0 HA PHE A 27 -2.651 -7.446 -2.257 1.00 0.43 H new ATOM 0 HB2 PHE A 27 -1.060 -7.743 -4.168 1.00 41.32 H new ATOM 0 HB3 PHE A 27 -0.939 -6.147 -3.453 1.00 41.32 H new ATOM 0 HD1 PHE A 27 1.097 -5.537 -2.084 1.00 73.15 H new ATOM 0 HD2 PHE A 27 0.867 -9.267 -4.165 1.00 31.04 H new ATOM 0 HE1 PHE A 27 3.530 -5.798 -1.903 1.00 14.21 H new ATOM 0 HE2 PHE A 27 3.303 -9.512 -3.978 1.00 41.34 H new ATOM 0 HZ PHE A 27 4.634 -7.793 -2.827 1.00 62.34 H new ATOM 449 N LYS A 28 -0.858 -9.701 -0.866 1.00 22.33 N ATOM 450 CA LYS A 28 -0.590 -11.141 -0.673 1.00 13.30 C ATOM 451 C LYS A 28 -0.913 -11.600 0.764 1.00 5.21 C ATOM 452 O LYS A 28 -1.497 -12.677 0.960 1.00 5.22 O ATOM 453 CB LYS A 28 0.887 -11.421 -1.082 1.00 23.35 C ATOM 454 CG LYS A 28 1.962 -10.504 -0.416 1.00 62.04 C ATOM 455 CD LYS A 28 2.553 -11.077 0.888 1.00 31.35 C ATOM 456 CE LYS A 28 3.348 -12.379 0.663 1.00 75.24 C ATOM 457 NZ LYS A 28 3.936 -12.905 1.924 1.00 2.40 N ATOM 0 H LYS A 28 -0.473 -9.109 -0.129 1.00 22.33 H new ATOM 0 HA LYS A 28 -1.250 -11.730 -1.310 1.00 13.30 H new ATOM 0 HB2 LYS A 28 1.121 -12.458 -0.840 1.00 23.35 H new ATOM 0 HB3 LYS A 28 0.970 -11.320 -2.164 1.00 23.35 H new ATOM 0 HG2 LYS A 28 2.771 -10.335 -1.126 1.00 62.04 H new ATOM 0 HG3 LYS A 28 1.516 -9.532 -0.205 1.00 62.04 H new ATOM 0 HD2 LYS A 28 3.206 -10.332 1.343 1.00 31.35 H new ATOM 0 HD3 LYS A 28 1.745 -11.268 1.595 1.00 31.35 H new ATOM 0 HE2 LYS A 28 2.691 -13.133 0.229 1.00 75.24 H new ATOM 0 HE3 LYS A 28 4.144 -12.196 -0.058 1.00 75.24 H new ATOM 0 HZ1 LYS A 28 4.097 -13.928 1.832 1.00 2.40 H new ATOM 0 HZ2 LYS A 28 4.841 -12.428 2.110 1.00 2.40 H new ATOM 0 HZ3 LYS A 28 3.282 -12.727 2.713 1.00 2.40 H new ATOM 471 N CYS A 29 -0.514 -10.795 1.765 1.00 13.24 N ATOM 472 CA CYS A 29 -0.751 -11.090 3.180 1.00 11.21 C ATOM 473 C CYS A 29 -2.169 -10.697 3.604 1.00 5.11 C ATOM 474 O CYS A 29 -2.840 -11.444 4.333 1.00 71.20 O ATOM 475 CB CYS A 29 0.306 -10.347 3.994 1.00 63.23 C ATOM 476 SG CYS A 29 0.176 -10.534 5.796 1.00 54.51 S ATOM 0 H CYS A 29 -0.016 -9.919 1.609 1.00 13.24 H new ATOM 0 HA CYS A 29 -0.669 -12.162 3.357 1.00 11.21 H new ATOM 0 HB2 CYS A 29 1.291 -10.693 3.680 1.00 63.23 H new ATOM 0 HB3 CYS A 29 0.248 -9.286 3.751 1.00 63.23 H new ATOM 0 HG CYS A 29 1.334 -10.871 6.282 1.00 54.51 H new ATOM 481 N GLY A 30 -2.622 -9.524 3.131 1.00 24.32 N ATOM 482 CA GLY A 30 -3.968 -9.030 3.408 1.00 64.40 C ATOM 483 C GLY A 30 -4.093 -8.270 4.717 1.00 13.32 C ATOM 484 O GLY A 30 -5.211 -8.110 5.227 1.00 25.44 O ATOM 0 H GLY A 30 -2.064 -8.899 2.549 1.00 24.32 H new ATOM 0 HA2 GLY A 30 -4.280 -8.379 2.591 1.00 64.40 H new ATOM 0 HA3 GLY A 30 -4.657 -9.874 3.423 1.00 64.40 H new ATOM 488 N VAL A 31 -2.961 -7.805 5.283 1.00 11.23 N ATOM 489 CA VAL A 31 -2.995 -6.906 6.452 1.00 3.34 C ATOM 490 C VAL A 31 -3.574 -5.534 6.020 1.00 74.30 C ATOM 491 O VAL A 31 -3.143 -4.980 5.003 1.00 15.25 O ATOM 492 CB VAL A 31 -1.577 -6.722 7.133 1.00 31.23 C ATOM 493 CG1 VAL A 31 -0.546 -6.094 6.182 1.00 31.52 C ATOM 494 CG2 VAL A 31 -1.681 -5.908 8.452 1.00 52.22 C ATOM 0 H VAL A 31 -2.023 -8.034 4.954 1.00 11.23 H new ATOM 0 HA VAL A 31 -3.635 -7.366 7.205 1.00 3.34 H new ATOM 0 HB VAL A 31 -1.220 -7.722 7.378 1.00 31.23 H new ATOM 0 HG11 VAL A 31 0.409 -5.990 6.698 1.00 31.52 H new ATOM 0 HG12 VAL A 31 -0.419 -6.734 5.309 1.00 31.52 H new ATOM 0 HG13 VAL A 31 -0.896 -5.112 5.864 1.00 31.52 H new ATOM 0 HG21 VAL A 31 -0.690 -5.801 8.893 1.00 52.22 H new ATOM 0 HG22 VAL A 31 -2.092 -4.921 8.239 1.00 52.22 H new ATOM 0 HG23 VAL A 31 -2.334 -6.430 9.151 1.00 52.22 H new ATOM 504 N PRO A 32 -4.613 -4.997 6.732 1.00 1.42 N ATOM 505 CA PRO A 32 -5.073 -3.619 6.504 1.00 24.02 C ATOM 506 C PRO A 32 -3.964 -2.614 6.881 1.00 14.40 C ATOM 507 O PRO A 32 -3.200 -2.861 7.823 1.00 71.00 O ATOM 508 CB PRO A 32 -6.324 -3.492 7.428 1.00 21.31 C ATOM 509 CG PRO A 32 -6.139 -4.549 8.477 1.00 62.21 C ATOM 510 CD PRO A 32 -5.425 -5.688 7.783 1.00 71.11 C ATOM 0 HA PRO A 32 -5.314 -3.404 5.463 1.00 24.02 H new ATOM 0 HB2 PRO A 32 -6.386 -2.499 7.874 1.00 21.31 H new ATOM 0 HB3 PRO A 32 -7.246 -3.648 6.868 1.00 21.31 H new ATOM 0 HG2 PRO A 32 -5.553 -4.172 9.315 1.00 62.21 H new ATOM 0 HG3 PRO A 32 -7.098 -4.874 8.879 1.00 62.21 H new ATOM 0 HD2 PRO A 32 -4.795 -6.248 8.474 1.00 71.11 H new ATOM 0 HD3 PRO A 32 -6.128 -6.397 7.346 1.00 71.11 H new ATOM 518 N LYS A 33 -3.881 -1.507 6.127 1.00 21.43 N ATOM 519 CA LYS A 33 -2.950 -0.387 6.403 1.00 43.22 C ATOM 520 C LYS A 33 -3.137 0.147 7.837 1.00 62.43 C ATOM 521 O LYS A 33 -2.173 0.571 8.495 1.00 51.22 O ATOM 522 CB LYS A 33 -3.185 0.762 5.390 1.00 33.13 C ATOM 523 CG LYS A 33 -2.312 2.016 5.625 1.00 4.54 C ATOM 524 CD LYS A 33 -2.680 3.167 4.669 1.00 21.12 C ATOM 525 CE LYS A 33 -4.095 3.723 4.914 1.00 21.41 C ATOM 526 NZ LYS A 33 -4.512 4.674 3.844 1.00 21.34 N ATOM 0 H LYS A 33 -4.460 -1.357 5.301 1.00 21.43 H new ATOM 0 HA LYS A 33 -1.932 -0.762 6.301 1.00 43.22 H new ATOM 0 HB2 LYS A 33 -2.995 0.387 4.384 1.00 33.13 H new ATOM 0 HB3 LYS A 33 -4.235 1.054 5.429 1.00 33.13 H new ATOM 0 HG2 LYS A 33 -2.429 2.350 6.656 1.00 4.54 H new ATOM 0 HG3 LYS A 33 -1.262 1.756 5.491 1.00 4.54 H new ATOM 0 HD2 LYS A 33 -1.954 3.972 4.783 1.00 21.12 H new ATOM 0 HD3 LYS A 33 -2.607 2.815 3.640 1.00 21.12 H new ATOM 0 HE2 LYS A 33 -4.806 2.898 4.963 1.00 21.41 H new ATOM 0 HE3 LYS A 33 -4.125 4.228 5.880 1.00 21.41 H new ATOM 0 HZ1 LYS A 33 -5.470 5.025 4.046 1.00 21.34 H new ATOM 0 HZ2 LYS A 33 -3.849 5.474 3.813 1.00 21.34 H new ATOM 0 HZ3 LYS A 33 -4.509 4.186 2.925 1.00 21.34 H new ATOM 540 N SER A 34 -4.394 0.064 8.304 1.00 71.20 N ATOM 541 CA SER A 34 -4.801 0.469 9.648 1.00 73.31 C ATOM 542 C SER A 34 -4.013 -0.315 10.731 1.00 73.10 C ATOM 543 O SER A 34 -3.713 0.214 11.789 1.00 5.01 O ATOM 544 CB SER A 34 -6.322 0.239 9.807 1.00 11.42 C ATOM 545 OG SER A 34 -6.832 0.825 10.993 1.00 73.45 O ATOM 0 H SER A 34 -5.166 -0.294 7.742 1.00 71.20 H new ATOM 0 HA SER A 34 -4.577 1.527 9.783 1.00 73.31 H new ATOM 0 HB2 SER A 34 -6.843 0.656 8.945 1.00 11.42 H new ATOM 0 HB3 SER A 34 -6.527 -0.832 9.816 1.00 11.42 H new ATOM 0 HG SER A 34 -7.796 0.657 11.053 1.00 73.45 H new ATOM 551 N GLU A 35 -3.665 -1.575 10.419 1.00 51.32 N ATOM 552 CA GLU A 35 -2.890 -2.469 11.310 1.00 35.43 C ATOM 553 C GLU A 35 -1.406 -2.566 10.866 1.00 21.15 C ATOM 554 O GLU A 35 -0.541 -2.956 11.652 1.00 64.32 O ATOM 555 CB GLU A 35 -3.572 -3.856 11.294 1.00 3.13 C ATOM 556 CG GLU A 35 -2.931 -4.930 12.199 1.00 63.41 C ATOM 557 CD GLU A 35 -3.741 -6.227 12.227 1.00 42.40 C ATOM 558 OE1 GLU A 35 -3.845 -6.887 11.177 1.00 42.45 O ATOM 559 OE2 GLU A 35 -4.290 -6.593 13.287 1.00 32.32 O ATOM 0 H GLU A 35 -3.915 -2.011 9.531 1.00 51.32 H new ATOM 0 HA GLU A 35 -2.881 -2.067 12.323 1.00 35.43 H new ATOM 0 HB2 GLU A 35 -4.613 -3.731 11.591 1.00 3.13 H new ATOM 0 HB3 GLU A 35 -3.575 -4.227 10.269 1.00 3.13 H new ATOM 0 HG2 GLU A 35 -1.922 -5.143 11.847 1.00 63.41 H new ATOM 0 HG3 GLU A 35 -2.840 -4.540 13.213 1.00 63.41 H new ATOM 566 N ALA A 36 -1.127 -2.172 9.606 1.00 1.40 N ATOM 567 CA ALA A 36 0.234 -2.210 9.013 1.00 42.40 C ATOM 568 C ALA A 36 1.117 -1.061 9.526 1.00 73.45 C ATOM 569 O ALA A 36 0.787 -0.431 10.541 1.00 0.52 O ATOM 570 CB ALA A 36 0.129 -2.171 7.485 1.00 55.11 C ATOM 0 H ALA A 36 -1.838 -1.817 8.967 1.00 1.40 H new ATOM 0 HA ALA A 36 0.712 -3.140 9.321 1.00 42.40 H new ATOM 0 HB1 ALA A 36 1.128 -2.199 7.051 1.00 55.11 H new ATOM 0 HB2 ALA A 36 -0.442 -3.032 7.137 1.00 55.11 H new ATOM 0 HB3 ALA A 36 -0.374 -1.254 7.178 1.00 55.11 H new