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 Set 1.1: A 9 MET CE :methyl -161:sc= -0.0835 (180deg=-0.747) USER MOD Set 1.2: A 12 CYS SG : rot -156:sc= -1.09! USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0928 USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.825 6.237 -2.196 1.00 0.00 N ATOM 39 CA ILE A 5 13.986 6.562 -1.037 1.00 0.00 C ATOM 40 C ILE A 5 13.055 5.412 -0.655 1.00 0.00 C ATOM 41 O ILE A 5 12.747 5.225 0.522 1.00 0.00 O ATOM 42 CB ILE A 5 13.142 7.815 -1.277 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.060 9.010 -1.556 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.303 8.094 -0.027 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.718 9.459 -0.255 1.00 0.00 C ATOM 0 HA ILE A 5 14.680 6.744 -0.216 1.00 0.00 H new ATOM 0 HB ILE A 5 12.488 7.660 -2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.822 8.735 -2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.486 9.830 -1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.697 8.986 -0.187 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.651 7.243 0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.963 8.252 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.371 10.309 -0.452 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.949 9.751 0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.305 8.639 0.158 1.00 0.00 H new ATOM 57 N PRO A 6 12.598 4.648 -1.606 1.00 0.00 N ATOM 58 CA PRO A 6 11.687 3.513 -1.335 1.00 0.00 C ATOM 59 C PRO A 6 12.422 2.343 -0.707 1.00 0.00 C ATOM 60 O PRO A 6 12.435 1.243 -1.252 1.00 0.00 O ATOM 61 CB PRO A 6 11.128 3.132 -2.702 1.00 0.00 C ATOM 62 CG PRO A 6 12.058 3.713 -3.718 1.00 0.00 C ATOM 63 CD PRO A 6 12.905 4.777 -3.031 1.00 0.00 C ATOM 0 HA PRO A 6 10.905 3.784 -0.625 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.066 2.049 -2.808 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.119 3.523 -2.831 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.694 2.935 -4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.495 4.149 -4.544 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.967 4.619 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.660 5.774 -3.398 1.00 0.00 H new ATOM 80 N LEU A 8 15.514 2.183 -0.461 1.00 0.00 N ATOM 81 CA LEU A 8 16.863 2.146 -0.998 1.00 0.00 C ATOM 82 C LEU A 8 17.803 2.676 0.064 1.00 0.00 C ATOM 83 O LEU A 8 18.957 2.265 0.162 1.00 0.00 O ATOM 84 CB LEU A 8 16.965 2.988 -2.272 1.00 0.00 C ATOM 85 CG LEU A 8 15.801 2.632 -3.199 1.00 0.00 C ATOM 86 CD1 LEU A 8 16.077 3.155 -4.611 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.622 1.113 -3.246 1.00 0.00 C ATOM 0 HA LEU A 8 17.130 1.123 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.938 4.049 -2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.915 2.801 -2.772 1.00 0.00 H new ATOM 0 HG LEU A 8 14.891 3.094 -2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.243 2.897 -5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.193 4.238 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.992 2.702 -4.994 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.792 0.865 -3.907 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.535 0.650 -3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.411 0.740 -2.244 1.00 0.00 H new ATOM 99 N MET A 9 17.278 3.592 0.870 1.00 0.00 N ATOM 100 CA MET A 9 18.044 4.183 1.952 1.00 0.00 C ATOM 101 C MET A 9 18.332 3.121 3.015 1.00 0.00 C ATOM 102 O MET A 9 19.429 3.066 3.575 1.00 0.00 O ATOM 103 CB MET A 9 17.247 5.332 2.573 1.00 0.00 C ATOM 104 CG MET A 9 16.786 6.278 1.464 1.00 0.00 C ATOM 105 SD MET A 9 16.208 7.830 2.197 1.00 0.00 S ATOM 106 CE MET A 9 14.781 7.150 3.080 1.00 0.00 C ATOM 0 H MET A 9 16.322 3.940 0.791 1.00 0.00 H new ATOM 0 HA MET A 9 18.987 4.567 1.563 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.386 4.942 3.116 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.862 5.870 3.294 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.606 6.473 0.773 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.986 5.816 0.886 1.00 0.00 H new ATOM 0 HE1 MET A 9 14.088 7.954 3.325 1.00 0.00 H new ATOM 0 HE2 MET A 9 14.278 6.417 2.449 1.00 0.00 H new ATOM 0 HE3 MET A 9 15.117 6.669 3.998 1.00 0.00 H new ATOM 128 N GLY A 11 15.546 2.205 5.288 1.00 0.00 N ATOM 129 CA GLY A 11 14.639 2.496 6.370 1.00 0.00 C ATOM 130 C GLY A 11 13.297 2.973 5.829 1.00 0.00 C ATOM 131 O GLY A 11 12.986 4.164 5.875 1.00 0.00 O ATOM 0 HA2 GLY A 11 14.495 1.605 6.981 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.069 3.260 7.017 1.00 0.00 H new ATOM 135 N CYS A 12 12.513 2.037 5.301 1.00 0.00 N ATOM 136 CA CYS A 12 11.210 2.374 4.736 1.00 0.00 C ATOM 137 C CYS A 12 10.253 1.190 4.806 1.00 0.00 C ATOM 138 O CYS A 12 10.426 0.275 5.612 1.00 0.00 O ATOM 139 CB CYS A 12 11.370 2.793 3.274 1.00 0.00 C ATOM 140 SG CYS A 12 13.045 3.416 2.999 1.00 0.00 S ATOM 0 H CYS A 12 12.754 1.047 5.253 1.00 0.00 H new ATOM 0 HA CYS A 12 10.797 3.195 5.321 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.175 1.944 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.640 3.563 3.024 1.00 0.00 H new ATOM 0 HG CYS A 12 13.047 4.219 1.977 1.00 0.00 H new ATOM 145 N GLY A 13 9.248 1.219 3.938 1.00 0.00 N ATOM 146 CA GLY A 13 8.255 0.151 3.877 1.00 0.00 C ATOM 147 C GLY A 13 8.237 -0.466 2.493 1.00 0.00 C ATOM 148 O GLY A 13 7.415 -1.331 2.189 1.00 0.00 O ATOM 0 H GLY A 13 9.099 1.971 3.266 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.484 -0.612 4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.269 0.547 4.120 1.00 0.00 H new ATOM 152 N TRP A 14 9.157 -0.012 1.659 1.00 0.00 N ATOM 153 CA TRP A 14 9.257 -0.514 0.304 1.00 0.00 C ATOM 154 C TRP A 14 9.170 -2.037 0.302 1.00 0.00 C ATOM 155 O TRP A 14 9.011 -2.658 1.353 1.00 0.00 O ATOM 156 CB TRP A 14 10.587 -0.063 -0.295 1.00 0.00 C ATOM 157 CG TRP A 14 11.695 -0.898 0.267 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.681 -1.468 1.489 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.973 -1.258 -0.339 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.864 -2.161 1.675 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.694 -2.060 0.577 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.569 -0.971 -1.578 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.961 -2.560 0.272 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.844 -1.471 -1.888 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.538 -2.264 -0.965 1.00 0.00 C ATOM 0 H TRP A 14 9.844 0.703 1.898 1.00 0.00 H new ATOM 0 HA TRP A 14 8.435 -0.121 -0.294 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.560 -0.158 -1.381 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.761 0.990 -0.071 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.877 -1.395 2.206 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.095 -2.683 2.521 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.043 -0.361 -2.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.491 -3.171 0.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.292 -1.243 -2.844 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.518 -2.646 -1.210 1.00 0.00 H new ATOM 176 N LEU A 15 9.265 -2.629 -0.881 1.00 0.00 N ATOM 177 CA LEU A 15 9.190 -4.081 -1.013 1.00 0.00 C ATOM 178 C LEU A 15 9.706 -4.775 0.248 1.00 0.00 C ATOM 179 O LEU A 15 9.196 -5.825 0.638 1.00 0.00 O ATOM 180 CB LEU A 15 10.016 -4.532 -2.218 1.00 0.00 C ATOM 181 CG LEU A 15 11.405 -3.896 -2.140 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.374 -4.657 -3.044 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.315 -2.438 -2.593 1.00 0.00 C ATOM 0 H LEU A 15 9.394 -2.130 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 15 8.145 -4.357 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.100 -5.619 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.520 -4.240 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 15 11.769 -3.939 -1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.362 -4.200 -2.985 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.435 -5.696 -2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.018 -4.619 -4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.302 -1.979 -2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.951 -2.398 -3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.628 -1.897 -1.943 1.00 0.00 H new ATOM 206 N GLY A 17 11.052 -3.186 3.881 1.00 0.00 N ATOM 207 CA GLY A 17 10.416 -2.580 5.046 1.00 0.00 C ATOM 208 C GLY A 17 11.386 -2.485 6.219 1.00 0.00 C ATOM 209 O GLY A 17 11.495 -1.442 6.862 1.00 0.00 O ATOM 0 HA2 GLY A 17 10.054 -1.585 4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.547 -3.170 5.337 1.00 0.00 H new ATOM 213 N LEU A 18 12.088 -3.579 6.494 1.00 0.00 N ATOM 214 CA LEU A 18 13.046 -3.599 7.597 1.00 0.00 C ATOM 215 C LEU A 18 14.472 -3.450 7.071 1.00 0.00 C ATOM 216 O LEU A 18 15.433 -3.454 7.841 1.00 0.00 O ATOM 217 CB LEU A 18 12.919 -4.907 8.381 1.00 0.00 C ATOM 218 CG LEU A 18 11.504 -5.026 8.954 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.368 -6.341 9.724 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.235 -3.853 9.900 1.00 0.00 C ATOM 0 H LEU A 18 12.015 -4.455 5.976 1.00 0.00 H new ATOM 0 HA LEU A 18 12.826 -2.761 8.259 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.131 -5.755 7.730 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.652 -4.932 9.187 1.00 0.00 H new ATOM 0 HG LEU A 18 10.783 -5.009 8.137 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.360 -6.422 10.130 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.557 -7.178 9.051 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.091 -6.361 10.540 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.228 -3.938 10.308 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.959 -3.869 10.715 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.327 -2.915 9.352 1.00 0.00 H new ATOM 232 N CYS A 19 14.598 -3.325 5.755 1.00 0.00 N ATOM 233 CA CYS A 19 15.906 -3.180 5.122 1.00 0.00 C ATOM 234 C CYS A 19 16.761 -4.415 5.370 1.00 0.00 C ATOM 235 O CYS A 19 17.438 -4.525 6.393 1.00 0.00 O ATOM 236 CB CYS A 19 16.629 -1.936 5.650 1.00 0.00 C ATOM 237 SG CYS A 19 17.937 -1.467 4.484 1.00 0.00 S ATOM 0 H CYS A 19 13.812 -3.321 5.105 1.00 0.00 H new ATOM 0 HA CYS A 19 15.749 -3.067 4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.923 -1.115 5.773 1.00 0.00 H new ATOM 0 HB3 CYS A 19 17.056 -2.138 6.632 1.00 0.00 H new ATOM 0 HG CYS A 19 18.553 -0.411 4.925 1.00 0.00 H new ATOM 242 N VAL A 20 16.720 -5.340 4.422 1.00 0.00 N ATOM 243 CA VAL A 20 17.488 -6.572 4.527 1.00 0.00 C ATOM 244 C VAL A 20 18.591 -6.612 3.474 1.00 0.00 C ATOM 245 O VAL A 20 19.357 -7.575 3.403 1.00 0.00 O ATOM 246 CB VAL A 20 16.555 -7.770 4.350 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.793 -8.017 5.654 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.555 -7.467 3.231 1.00 0.00 C ATOM 0 H VAL A 20 16.163 -5.261 3.571 1.00 0.00 H new ATOM 0 HA VAL A 20 17.953 -6.613 5.512 1.00 0.00 H new ATOM 0 HB VAL A 20 17.138 -8.655 4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.127 -8.871 5.530 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.502 -8.223 6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.207 -7.133 5.906 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.887 -8.318 3.100 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.972 -6.584 3.494 1.00 0.00 H new ATOM 0 HG23 VAL A 20 16.094 -7.282 2.302 1.00 0.00 H new ATOM 258 N ARG A 21 18.662 -5.564 2.658 1.00 0.00 N ATOM 259 CA ARG A 21 19.673 -5.481 1.605 1.00 0.00 C ATOM 260 C ARG A 21 20.855 -6.398 1.912 1.00 0.00 C ATOM 261 O ARG A 21 21.305 -7.075 1.004 1.00 0.00 O ATOM 262 CB ARG A 21 20.171 -4.040 1.471 1.00 0.00 C ATOM 263 CG ARG A 21 20.811 -3.603 2.790 1.00 0.00 C ATOM 264 CD ARG A 21 21.416 -2.208 2.634 1.00 0.00 C ATOM 265 NE ARG A 21 20.369 -1.226 2.374 1.00 0.00 N ATOM 266 CZ ARG A 21 20.670 0.041 2.116 1.00 0.00 C ATOM 267 NH1 ARG A 21 21.917 0.428 2.099 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 19.719 0.900 1.881 1.00 0.00 N ATOM 269 OXT ARG A 21 21.290 -6.410 3.052 1.00 0.00 O ATOM 0 H ARG A 21 18.034 -4.762 2.704 1.00 0.00 H new ATOM 0 HA ARG A 21 19.215 -5.800 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 21 20.896 -3.967 0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 21 19.342 -3.378 1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 21 20.064 -3.599 3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 21 21.584 -4.314 3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 21 21.961 -1.938 3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 21 22.136 -2.206 1.816 1.00 0.00 H new ATOM 0 HE ARG A 21 19.392 -1.517 2.391 1.00 0.00 H new ATOM 0 HH11 ARG A 21 22.662 -0.244 2.284 1.00 0.00 H new ATOM 0 HH12 ARG A 21 22.146 1.402 1.901 1.00 0.00 H new ATOM 0 HH21 ARG A 21 18.745 0.599 1.895 1.00 0.00 H new ATOM 0 HH22 ARG A 21 19.949 1.874 1.683 1.00 0.00 H new