USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 Single : A 9 MET CE :methyl 175:sc= -8.29! (180deg=-8.86!) USER MOD Single : A 12 CYS SG : rot -139:sc= -5.73! USER MOD Single : A 19 CYS SG : rot -53:sc= 0.384! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.682 5.988 -1.982 1.00 0.00 N ATOM 39 CA ILE A 5 14.193 6.670 -0.783 1.00 0.00 C ATOM 40 C ILE A 5 13.076 5.864 -0.117 1.00 0.00 C ATOM 41 O ILE A 5 13.015 5.767 1.109 1.00 0.00 O ATOM 42 CB ILE A 5 13.676 8.073 -1.127 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.823 9.089 -0.993 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.536 8.453 -0.178 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.913 9.611 0.445 1.00 0.00 C ATOM 0 HA ILE A 5 15.029 6.759 -0.089 1.00 0.00 H new ATOM 0 HB ILE A 5 13.304 8.079 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.766 8.621 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.662 9.921 -1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.173 9.450 -0.427 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.723 7.734 -0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.900 8.445 0.849 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.730 10.329 0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.976 10.098 0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.097 8.778 1.124 1.00 0.00 H new ATOM 57 N PRO A 6 12.195 5.303 -0.899 1.00 0.00 N ATOM 58 CA PRO A 6 11.048 4.501 -0.383 1.00 0.00 C ATOM 59 C PRO A 6 11.521 3.337 0.471 1.00 0.00 C ATOM 60 O PRO A 6 10.719 2.640 1.089 1.00 0.00 O ATOM 61 CB PRO A 6 10.344 3.996 -1.645 1.00 0.00 C ATOM 62 CG PRO A 6 10.794 4.903 -2.741 1.00 0.00 C ATOM 63 CD PRO A 6 12.196 5.366 -2.365 1.00 0.00 C ATOM 0 HA PRO A 6 10.393 5.090 0.259 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.612 2.961 -1.857 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.261 4.027 -1.529 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.800 4.382 -3.699 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.119 5.752 -2.845 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.961 4.719 -2.794 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.395 6.376 -2.723 1.00 0.00 H new ATOM 80 N LEU A 8 15.142 2.233 -0.461 1.00 0.00 N ATOM 81 CA LEU A 8 16.353 1.839 -1.163 1.00 0.00 C ATOM 82 C LEU A 8 17.559 2.366 -0.400 1.00 0.00 C ATOM 83 O LEU A 8 18.706 2.072 -0.734 1.00 0.00 O ATOM 84 CB LEU A 8 16.342 2.419 -2.581 1.00 0.00 C ATOM 85 CG LEU A 8 14.983 2.152 -3.234 1.00 0.00 C ATOM 86 CD1 LEU A 8 14.970 2.730 -4.649 1.00 0.00 C ATOM 87 CD2 LEU A 8 14.728 0.646 -3.301 1.00 0.00 C ATOM 0 HA LEU A 8 16.405 0.752 -1.227 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.537 3.491 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.137 1.969 -3.175 1.00 0.00 H new ATOM 0 HG LEU A 8 14.202 2.626 -2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.002 2.539 -5.111 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.145 3.805 -4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.754 2.259 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.760 0.461 -3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.511 0.170 -3.891 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.731 0.231 -2.293 1.00 0.00 H new ATOM 99 N MET A 9 17.274 3.153 0.633 1.00 0.00 N ATOM 100 CA MET A 9 18.321 3.735 1.463 1.00 0.00 C ATOM 101 C MET A 9 18.548 2.889 2.716 1.00 0.00 C ATOM 102 O MET A 9 19.686 2.674 3.132 1.00 0.00 O ATOM 103 CB MET A 9 17.945 5.163 1.884 1.00 0.00 C ATOM 104 CG MET A 9 16.484 5.460 1.536 1.00 0.00 C ATOM 105 SD MET A 9 16.031 7.074 2.217 1.00 0.00 S ATOM 106 CE MET A 9 17.140 8.070 1.192 1.00 0.00 C ATOM 0 H MET A 9 16.326 3.402 0.915 1.00 0.00 H new ATOM 0 HA MET A 9 19.237 3.761 0.873 1.00 0.00 H new ATOM 0 HB2 MET A 9 18.101 5.285 2.956 1.00 0.00 H new ATOM 0 HB3 MET A 9 18.597 5.879 1.383 1.00 0.00 H new ATOM 0 HG2 MET A 9 16.346 5.456 0.455 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.835 4.684 1.943 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.962 9.128 1.385 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.175 7.826 1.433 1.00 0.00 H new ATOM 0 HE3 MET A 9 16.953 7.857 0.140 1.00 0.00 H new ATOM 128 N GLY A 11 15.530 2.597 5.411 1.00 0.00 N ATOM 129 CA GLY A 11 14.700 3.231 6.414 1.00 0.00 C ATOM 130 C GLY A 11 13.290 3.478 5.886 1.00 0.00 C ATOM 131 O GLY A 11 12.831 4.618 5.824 1.00 0.00 O ATOM 0 HA2 GLY A 11 14.654 2.601 7.303 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.149 4.177 6.717 1.00 0.00 H new ATOM 135 N CYS A 12 12.608 2.399 5.507 1.00 0.00 N ATOM 136 CA CYS A 12 11.249 2.510 4.983 1.00 0.00 C ATOM 137 C CYS A 12 10.515 1.183 5.080 1.00 0.00 C ATOM 138 O CYS A 12 10.791 0.351 5.946 1.00 0.00 O ATOM 139 CB CYS A 12 11.273 2.913 3.512 1.00 0.00 C ATOM 140 SG CYS A 12 12.733 3.908 3.154 1.00 0.00 S ATOM 0 H CYS A 12 12.970 1.447 5.552 1.00 0.00 H new ATOM 0 HA CYS A 12 10.738 3.265 5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.270 2.022 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.373 3.477 3.269 1.00 0.00 H new ATOM 0 HG CYS A 12 12.407 4.888 2.365 1.00 0.00 H new ATOM 145 N GLY A 13 9.587 0.998 4.148 1.00 0.00 N ATOM 146 CA GLY A 13 8.802 -0.222 4.063 1.00 0.00 C ATOM 147 C GLY A 13 8.750 -0.683 2.617 1.00 0.00 C ATOM 148 O GLY A 13 8.122 -1.688 2.293 1.00 0.00 O ATOM 0 H GLY A 13 9.360 1.689 3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.244 -0.997 4.689 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.794 -0.047 4.438 1.00 0.00 H new ATOM 152 N TRP A 14 9.426 0.081 1.761 1.00 0.00 N ATOM 153 CA TRP A 14 9.488 -0.203 0.331 1.00 0.00 C ATOM 154 C TRP A 14 9.013 -1.622 0.009 1.00 0.00 C ATOM 155 O TRP A 14 7.832 -1.940 0.152 1.00 0.00 O ATOM 156 CB TRP A 14 10.928 0.005 -0.165 1.00 0.00 C ATOM 157 CG TRP A 14 11.882 -0.844 0.623 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.591 -1.472 1.784 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.268 -1.179 0.319 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.709 -2.159 2.217 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.768 -2.010 1.349 1.00 0.00 C ATOM 162 CE3 TRP A 14 14.133 -0.841 -0.736 1.00 0.00 C ATOM 163 CZ2 TRP A 14 15.077 -2.489 1.332 1.00 0.00 C ATOM 164 CZ3 TRP A 14 15.453 -1.323 -0.756 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.923 -2.145 0.276 1.00 0.00 C ATOM 0 H TRP A 14 9.945 0.913 2.040 1.00 0.00 H new ATOM 0 HA TRP A 14 8.816 0.484 -0.183 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.995 -0.248 -1.223 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.203 1.055 -0.071 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.638 -1.442 2.291 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.746 -2.709 3.075 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.781 -0.207 -1.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.434 -3.122 2.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 16.109 -1.058 -1.572 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.938 -2.512 0.255 1.00 0.00 H new ATOM 176 N LEU A 15 9.932 -2.459 -0.454 1.00 0.00 N ATOM 177 CA LEU A 15 9.602 -3.828 -0.816 1.00 0.00 C ATOM 178 C LEU A 15 10.076 -4.785 0.274 1.00 0.00 C ATOM 179 O LEU A 15 9.493 -5.849 0.482 1.00 0.00 O ATOM 180 CB LEU A 15 10.287 -4.177 -2.139 1.00 0.00 C ATOM 181 CG LEU A 15 11.563 -3.342 -2.282 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.509 -4.016 -3.271 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.212 -1.933 -2.782 1.00 0.00 C ATOM 0 H LEU A 15 10.913 -2.212 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 15 8.522 -3.923 -0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.528 -5.240 -2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.614 -3.980 -2.974 1.00 0.00 H new ATOM 0 HG LEU A 15 12.050 -3.265 -1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.416 -3.420 -3.371 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.767 -5.011 -2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.021 -4.100 -4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.124 -1.345 -2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.718 -2.003 -3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.544 -1.450 -2.069 1.00 0.00 H new ATOM 206 N GLY A 17 10.670 -3.849 3.745 1.00 0.00 N ATOM 207 CA GLY A 17 9.841 -3.630 4.922 1.00 0.00 C ATOM 208 C GLY A 17 10.690 -3.282 6.141 1.00 0.00 C ATOM 209 O GLY A 17 10.503 -2.235 6.760 1.00 0.00 O ATOM 0 HA2 GLY A 17 9.134 -2.824 4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.255 -4.525 5.128 1.00 0.00 H new ATOM 213 N LEU A 18 11.618 -4.170 6.484 1.00 0.00 N ATOM 214 CA LEU A 18 12.485 -3.949 7.638 1.00 0.00 C ATOM 215 C LEU A 18 13.821 -3.345 7.213 1.00 0.00 C ATOM 216 O LEU A 18 14.709 -3.145 8.042 1.00 0.00 O ATOM 217 CB LEU A 18 12.726 -5.272 8.368 1.00 0.00 C ATOM 218 CG LEU A 18 11.519 -5.594 9.249 1.00 0.00 C ATOM 219 CD1 LEU A 18 10.276 -5.756 8.372 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.777 -6.893 10.014 1.00 0.00 C ATOM 0 H LEU A 18 11.789 -5.043 5.985 1.00 0.00 H new ATOM 0 HA LEU A 18 11.988 -3.247 8.308 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.888 -6.073 7.647 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.627 -5.205 8.977 1.00 0.00 H new ATOM 0 HG LEU A 18 11.360 -4.781 9.958 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.415 -5.986 9.000 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.091 -4.830 7.828 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.435 -6.568 7.663 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.916 -7.122 10.642 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.937 -7.706 9.306 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.662 -6.777 10.640 1.00 0.00 H new ATOM 232 N CYS A 19 13.961 -3.061 5.922 1.00 0.00 N ATOM 233 CA CYS A 19 15.197 -2.482 5.405 1.00 0.00 C ATOM 234 C CYS A 19 16.336 -3.490 5.498 1.00 0.00 C ATOM 235 O CYS A 19 17.301 -3.284 6.234 1.00 0.00 O ATOM 236 CB CYS A 19 15.559 -1.224 6.195 1.00 0.00 C ATOM 237 SG CYS A 19 17.267 -0.742 5.824 1.00 0.00 S ATOM 0 H CYS A 19 13.240 -3.221 5.219 1.00 0.00 H new ATOM 0 HA CYS A 19 15.043 -2.218 4.359 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.878 -0.413 5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.447 -1.409 7.263 1.00 0.00 H new ATOM 0 HG CYS A 19 18.055 -1.759 6.010 1.00 0.00 H new ATOM 242 N VAL A 20 16.216 -4.577 4.746 1.00 0.00 N ATOM 243 CA VAL A 20 17.242 -5.612 4.749 1.00 0.00 C ATOM 244 C VAL A 20 18.560 -5.069 4.203 1.00 0.00 C ATOM 245 O VAL A 20 19.628 -5.353 4.743 1.00 0.00 O ATOM 246 CB VAL A 20 16.782 -6.800 3.902 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.867 -7.697 4.737 1.00 0.00 C ATOM 248 CG2 VAL A 20 16.012 -6.285 2.682 1.00 0.00 C ATOM 0 H VAL A 20 15.424 -4.764 4.130 1.00 0.00 H new ATOM 0 HA VAL A 20 17.401 -5.938 5.777 1.00 0.00 H new ATOM 0 HB VAL A 20 17.650 -7.371 3.573 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.539 -8.544 4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.411 -8.061 5.608 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.998 -7.126 5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.683 -7.129 2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.144 -5.716 3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 20 16.661 -5.643 2.087 1.00 0.00 H new ATOM 258 N ARG A 21 18.477 -4.284 3.133 1.00 0.00 N ATOM 259 CA ARG A 21 19.674 -3.707 2.531 1.00 0.00 C ATOM 260 C ARG A 21 20.244 -2.610 3.423 1.00 0.00 C ATOM 261 O ARG A 21 20.394 -1.499 2.940 1.00 0.00 O ATOM 262 CB ARG A 21 19.345 -3.127 1.152 1.00 0.00 C ATOM 263 CG ARG A 21 19.058 -4.265 0.171 1.00 0.00 C ATOM 264 CD ARG A 21 18.704 -3.681 -1.198 1.00 0.00 C ATOM 265 NE ARG A 21 18.454 -4.752 -2.155 1.00 0.00 N ATOM 266 CZ ARG A 21 17.243 -5.285 -2.290 1.00 0.00 C ATOM 267 NH1 ARG A 21 16.256 -4.853 -1.554 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 17.043 -6.239 -3.157 1.00 0.00 N ATOM 269 OXT ARG A 21 20.523 -2.896 4.576 1.00 0.00 O ATOM 0 H ARG A 21 17.603 -4.035 2.669 1.00 0.00 H new ATOM 0 HA ARG A 21 20.417 -4.497 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 21 18.481 -2.466 1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 21 20.179 -2.524 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 21 19.929 -4.915 0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 21 18.236 -4.879 0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 21 17.822 -3.046 -1.113 1.00 0.00 H new ATOM 0 HD3 ARG A 21 19.518 -3.049 -1.553 1.00 0.00 H new ATOM 0 HE ARG A 21 19.221 -5.099 -2.731 1.00 0.00 H new ATOM 0 HH11 ARG A 21 16.414 -4.107 -0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.327 -5.261 -1.657 1.00 0.00 H new ATOM 0 HH21 ARG A 21 17.815 -6.576 -3.731 1.00 0.00 H new ATOM 0 HH22 ARG A 21 16.114 -6.648 -3.260 1.00 0.00 H new