USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 53 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 11 CYS SG : rot 57:sc=-0.00479 USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 0.358 USER MOD Single : A 19 ASN : amide:sc= 1.2 K(o=1.2,f=-4.7!) USER MOD Single : A 20 CYS SG : rot 54:sc= 0.0871 USER MOD Single : A 23 CYS SG : rot 180:sc= -0.0208 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -17.174 11.687 -3.416 1.00 25.00 N ATOM 113 CA PRO A 9 -16.549 11.820 -4.741 1.00 25.00 C ATOM 114 C PRO A 9 -16.392 10.416 -5.312 1.00 25.00 C ATOM 115 O PRO A 9 -16.014 9.498 -4.594 1.00 25.00 O ATOM 116 CB PRO A 9 -15.193 12.462 -4.429 1.00 25.00 C ATOM 117 CG PRO A 9 -15.401 13.155 -3.128 1.00 25.00 C ATOM 118 CD PRO A 9 -16.298 12.238 -2.360 1.00 25.00 C ATOM 0 HA PRO A 9 -17.109 12.410 -5.467 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -14.405 11.712 -4.358 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -14.896 13.163 -5.209 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -14.457 13.316 -2.608 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -15.859 14.134 -3.268 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.737 11.455 -1.849 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -16.867 12.771 -1.598 1.00 25.00 H new ATOM 126 N GLY A 10 -16.770 10.224 -6.565 1.00 25.00 N ATOM 127 CA GLY A 10 -16.716 8.895 -7.156 1.00 25.00 C ATOM 128 C GLY A 10 -17.944 8.029 -6.907 1.00 25.00 C ATOM 129 O GLY A 10 -18.093 7.006 -7.563 1.00 25.00 O ATOM 0 H GLY A 10 -17.113 10.958 -7.185 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.575 8.998 -8.232 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -15.840 8.376 -6.767 1.00 25.00 H new ATOM 133 N CYS A 11 -18.845 8.424 -6.011 1.00 25.00 N ATOM 134 CA CYS A 11 -20.094 7.672 -5.819 1.00 25.00 C ATOM 135 C CYS A 11 -21.248 8.446 -6.450 1.00 25.00 C ATOM 136 O CYS A 11 -21.984 7.902 -7.273 1.00 25.00 O ATOM 137 CB CYS A 11 -20.369 7.342 -4.336 1.00 25.00 C ATOM 138 SG CYS A 11 -20.835 8.727 -3.219 1.00 25.00 S ATOM 0 H CYS A 11 -18.743 9.244 -5.414 1.00 25.00 H new ATOM 0 HA CYS A 11 -19.992 6.708 -6.318 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.167 6.601 -4.301 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -19.476 6.869 -3.927 1.00 25.00 H new ATOM 0 HG CYS A 11 -21.891 9.325 -3.686 1.00 25.00 H new ATOM 143 N THR A 12 -21.342 9.730 -6.130 1.00 25.00 N ATOM 144 CA THR A 12 -22.340 10.634 -6.713 1.00 25.00 C ATOM 145 C THR A 12 -21.829 12.059 -6.543 1.00 25.00 C ATOM 146 O THR A 12 -21.460 12.742 -7.504 1.00 25.00 O ATOM 147 CB THR A 12 -23.724 10.552 -5.987 1.00 25.00 C ATOM 148 OG1 THR A 12 -23.528 10.153 -4.624 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.655 9.551 -6.649 1.00 25.00 C ATOM 0 H THR A 12 -20.726 10.182 -5.454 1.00 25.00 H new ATOM 0 HA THR A 12 -22.481 10.348 -7.755 1.00 25.00 H new ATOM 0 HB THR A 12 -24.180 11.540 -6.044 1.00 25.00 H new ATOM 0 HG1 THR A 12 -24.395 10.103 -4.170 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.604 9.527 -6.113 1.00 25.00 H new ATOM 0 HG22 THR A 12 -24.830 9.846 -7.683 1.00 25.00 H new ATOM 0 HG23 THR A 12 -24.200 8.561 -6.627 1.00 25.00 H new ATOM 181 N GLY A 15 -25.775 17.669 -4.948 1.00 25.00 N ATOM 182 CA GLY A 15 -25.721 19.121 -5.015 1.00 25.00 C ATOM 183 C GLY A 15 -26.015 19.823 -3.704 1.00 25.00 C ATOM 184 O GLY A 15 -26.138 19.189 -2.657 1.00 25.00 O ATOM 0 HA2 GLY A 15 -24.730 19.419 -5.358 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -26.435 19.464 -5.764 1.00 25.00 H new ATOM 188 N GLY A 16 -26.119 21.143 -3.763 1.00 25.00 N ATOM 189 CA GLY A 16 -26.308 21.949 -2.564 1.00 25.00 C ATOM 190 C GLY A 16 -25.056 22.755 -2.274 1.00 25.00 C ATOM 191 O GLY A 16 -24.719 23.015 -1.121 1.00 25.00 O ATOM 0 H GLY A 16 -26.076 21.680 -4.629 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -27.158 22.618 -2.697 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -26.539 21.304 -1.716 1.00 25.00 H new ATOM 195 N GLY A 17 -24.352 23.136 -3.330 1.00 25.00 N ATOM 196 CA GLY A 17 -23.126 23.901 -3.181 1.00 25.00 C ATOM 197 C GLY A 17 -21.973 23.028 -2.730 1.00 25.00 C ATOM 198 O GLY A 17 -21.776 21.920 -3.242 1.00 25.00 O ATOM 0 H GLY A 17 -24.609 22.928 -4.295 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -22.875 24.374 -4.130 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -23.282 24.701 -2.457 1.00 25.00 H new ATOM 211 N ASN A 19 -20.734 20.564 -0.942 1.00 25.00 N ATOM 212 CA ASN A 19 -21.129 19.278 -0.355 1.00 25.00 C ATOM 213 C ASN A 19 -20.013 18.224 -0.480 1.00 25.00 C ATOM 214 O ASN A 19 -18.954 18.489 -1.060 1.00 25.00 O ATOM 215 CB ASN A 19 -22.403 18.790 -1.068 1.00 25.00 C ATOM 216 CG ASN A 19 -23.339 18.029 -0.151 1.00 25.00 C ATOM 217 OD1 ASN A 19 -22.951 17.562 0.912 1.00 25.00 O ATOM 218 ND2 ASN A 19 -24.568 17.907 -0.552 1.00 25.00 N ATOM 0 HA ASN A 19 -21.316 19.419 0.709 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -22.930 19.648 -1.486 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -22.122 18.150 -1.904 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -25.246 17.409 0.025 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -24.856 18.309 -1.444 1.00 25.00 H new ATOM 225 N CYS A 20 -20.300 17.040 0.050 1.00 25.00 N ATOM 226 CA CYS A 20 -19.471 15.823 -0.020 1.00 25.00 C ATOM 227 C CYS A 20 -18.009 15.908 -0.490 1.00 25.00 C ATOM 228 O CYS A 20 -17.654 15.423 -1.567 1.00 25.00 O ATOM 229 CB CYS A 20 -20.199 14.800 -0.897 1.00 25.00 C ATOM 230 SG CYS A 20 -20.641 15.408 -2.564 1.00 25.00 S ATOM 0 H CYS A 20 -21.163 16.886 0.571 1.00 25.00 H new ATOM 0 HA CYS A 20 -19.361 15.554 1.030 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -19.569 13.916 -1.002 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -21.109 14.484 -0.386 1.00 25.00 H new ATOM 0 HG CYS A 20 -19.577 15.865 -3.155 1.00 25.00 H new ATOM 244 N PHE A 22 -15.955 18.309 -1.396 1.00 25.00 N ATOM 245 CA PHE A 22 -15.566 19.367 -2.350 1.00 25.00 C ATOM 246 C PHE A 22 -15.401 20.703 -1.623 1.00 25.00 C ATOM 247 O PHE A 22 -14.598 21.544 -2.025 1.00 25.00 O ATOM 248 CB PHE A 22 -16.589 19.474 -3.482 1.00 25.00 C ATOM 249 CG PHE A 22 -16.638 18.247 -4.357 1.00 25.00 C ATOM 250 CD1 PHE A 22 -15.684 18.065 -5.378 1.00 25.00 C ATOM 251 CD2 PHE A 22 -17.623 17.260 -4.161 1.00 25.00 C ATOM 252 CE1 PHE A 22 -15.702 16.900 -6.191 1.00 25.00 C ATOM 253 CE2 PHE A 22 -17.652 16.092 -4.967 1.00 25.00 C ATOM 254 CZ PHE A 22 -16.686 15.911 -5.979 1.00 25.00 C ATOM 0 HA PHE A 22 -14.606 19.103 -2.794 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -17.577 19.647 -3.055 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -16.351 20.342 -4.097 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -14.930 18.820 -5.545 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -18.365 17.393 -3.388 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -14.964 16.772 -6.969 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -18.413 15.343 -4.806 1.00 25.00 H new ATOM 0 HZ PHE A 22 -16.699 15.020 -6.589 1.00 25.00 H new ATOM 264 N CYS A 23 -16.107 20.857 -0.510 1.00 25.00 N ATOM 265 CA CYS A 23 -15.931 22.012 0.383 1.00 25.00 C ATOM 266 C CYS A 23 -16.000 21.496 1.816 1.00 25.00 C ATOM 267 O CYS A 23 -16.717 22.020 2.670 1.00 25.00 O ATOM 268 CB CYS A 23 -17.026 23.061 0.177 1.00 25.00 C ATOM 269 SG CYS A 23 -17.294 23.590 -1.552 1.00 25.00 S ATOM 0 H CYS A 23 -16.815 20.194 -0.196 1.00 25.00 H new ATOM 0 HA CYS A 23 -14.974 22.488 0.168 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -17.963 22.664 0.566 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -16.780 23.940 0.773 1.00 25.00 H new ATOM 0 HG CYS A 23 -18.245 24.476 -1.592 1.00 25.00 H new