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 19 ASN : amide:sc= 0.36 X(o=0.75,f=1) USER MOD Set 1.2: A 20 CYS SG : rot -26:sc= 0.391 USER MOD Set 2.1: A 11 CYS SG : rot 180:sc= -0.0551 USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc=-0.00472 USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 9 -17.100 11.746 -3.316 1.00 25.00 N ATOM 113 CA PRO A 9 -16.543 12.023 -4.655 1.00 25.00 C ATOM 114 C PRO A 9 -16.167 10.678 -5.302 1.00 25.00 C ATOM 115 O PRO A 9 -15.268 9.978 -4.830 1.00 25.00 O ATOM 116 CB PRO A 9 -15.318 12.899 -4.349 1.00 25.00 C ATOM 117 CG PRO A 9 -15.636 13.507 -3.018 1.00 25.00 C ATOM 118 CD PRO A 9 -16.287 12.391 -2.266 1.00 25.00 C ATOM 0 HA PRO A 9 -17.217 12.522 -5.351 1.00 25.00 H new ATOM 0 HB2 PRO A 9 -14.403 12.308 -4.310 1.00 25.00 H new ATOM 0 HB3 PRO A 9 -15.172 13.663 -5.113 1.00 25.00 H new ATOM 0 HG2 PRO A 9 -14.736 13.859 -2.513 1.00 25.00 H new ATOM 0 HG3 PRO A 9 -16.302 14.364 -3.118 1.00 25.00 H new ATOM 0 HD2 PRO A 9 -15.555 11.706 -1.838 1.00 25.00 H new ATOM 0 HD3 PRO A 9 -16.900 12.757 -1.443 1.00 25.00 H new ATOM 126 N GLY A 10 -16.954 10.266 -6.289 1.00 25.00 N ATOM 127 CA GLY A 10 -16.840 8.936 -6.871 1.00 25.00 C ATOM 128 C GLY A 10 -18.125 8.119 -6.805 1.00 25.00 C ATOM 129 O GLY A 10 -18.359 7.276 -7.667 1.00 25.00 O ATOM 0 H GLY A 10 -17.685 10.842 -6.706 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -16.535 9.031 -7.913 1.00 25.00 H new ATOM 0 HA3 GLY A 10 -16.048 8.392 -6.356 1.00 25.00 H new ATOM 133 N CYS A 11 -18.980 8.368 -5.820 1.00 25.00 N ATOM 134 CA CYS A 11 -20.264 7.657 -5.745 1.00 25.00 C ATOM 135 C CYS A 11 -21.320 8.449 -6.519 1.00 25.00 C ATOM 136 O CYS A 11 -22.004 7.900 -7.385 1.00 25.00 O ATOM 137 CB CYS A 11 -20.715 7.394 -4.288 1.00 25.00 C ATOM 138 SG CYS A 11 -20.819 8.829 -3.139 1.00 25.00 S ATOM 0 H CYS A 11 -18.818 9.043 -5.072 1.00 25.00 H new ATOM 0 HA CYS A 11 -20.137 6.674 -6.199 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -21.697 6.923 -4.323 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -20.029 6.668 -3.853 1.00 25.00 H new ATOM 0 HG CYS A 11 -21.214 8.421 -1.970 1.00 25.00 H new ATOM 143 N THR A 12 -21.407 9.739 -6.230 1.00 25.00 N ATOM 144 CA THR A 12 -22.335 10.648 -6.914 1.00 25.00 C ATOM 145 C THR A 12 -21.866 12.070 -6.654 1.00 25.00 C ATOM 146 O THR A 12 -21.251 12.717 -7.508 1.00 25.00 O ATOM 147 CB THR A 12 -23.795 10.514 -6.378 1.00 25.00 C ATOM 148 OG1 THR A 12 -23.799 9.690 -5.209 1.00 25.00 O ATOM 149 CG2 THR A 12 -24.704 9.891 -7.412 1.00 25.00 C ATOM 0 H THR A 12 -20.838 10.192 -5.515 1.00 25.00 H new ATOM 0 HA THR A 12 -22.341 10.398 -7.975 1.00 25.00 H new ATOM 0 HB THR A 12 -24.162 11.514 -6.145 1.00 25.00 H new ATOM 0 HG1 THR A 12 -24.715 9.606 -4.871 1.00 25.00 H new ATOM 0 HG21 THR A 12 -25.713 9.811 -7.008 1.00 25.00 H new ATOM 0 HG22 THR A 12 -24.719 10.514 -8.306 1.00 25.00 H new ATOM 0 HG23 THR A 12 -24.336 8.897 -7.668 1.00 25.00 H new ATOM 181 N GLY A 15 -24.151 17.812 -8.682 1.00 25.00 N ATOM 182 CA GLY A 15 -24.609 17.686 -10.061 1.00 25.00 C ATOM 183 C GLY A 15 -23.761 18.480 -11.042 1.00 25.00 C ATOM 184 O GLY A 15 -23.693 18.142 -12.227 1.00 25.00 O ATOM 0 HA2 GLY A 15 -24.598 16.634 -10.347 1.00 25.00 H new ATOM 0 HA3 GLY A 15 -25.643 18.023 -10.127 1.00 25.00 H new ATOM 188 N GLY A 16 -23.105 19.525 -10.548 1.00 25.00 N ATOM 189 CA GLY A 16 -22.254 20.365 -11.388 1.00 25.00 C ATOM 190 C GLY A 16 -21.126 20.994 -10.591 1.00 25.00 C ATOM 191 O GLY A 16 -20.726 22.132 -10.837 1.00 25.00 O ATOM 0 H GLY A 16 -23.145 19.812 -9.570 1.00 25.00 H new ATOM 0 HA2 GLY A 16 -21.838 19.766 -12.198 1.00 25.00 H new ATOM 0 HA3 GLY A 16 -22.856 21.149 -11.848 1.00 25.00 H new ATOM 195 N GLY A 17 -20.642 20.263 -9.597 1.00 25.00 N ATOM 196 CA GLY A 17 -19.630 20.787 -8.686 1.00 25.00 C ATOM 197 C GLY A 17 -20.288 21.477 -7.501 1.00 25.00 C ATOM 198 O GLY A 17 -21.481 21.787 -7.546 1.00 25.00 O ATOM 0 H GLY A 17 -20.933 19.305 -9.399 1.00 25.00 H new ATOM 0 HA2 GLY A 17 -18.993 19.975 -8.334 1.00 25.00 H new ATOM 0 HA3 GLY A 17 -18.987 21.491 -9.213 1.00 25.00 H new ATOM 211 N ASN A 19 -20.707 20.728 -3.567 1.00 25.00 N ATOM 212 CA ASN A 19 -20.815 20.012 -2.282 1.00 25.00 C ATOM 213 C ASN A 19 -19.744 18.935 -2.018 1.00 25.00 C ATOM 214 O ASN A 19 -18.966 19.057 -1.072 1.00 25.00 O ATOM 215 CB ASN A 19 -22.221 19.407 -2.152 1.00 25.00 C ATOM 216 CG ASN A 19 -22.509 18.921 -0.754 1.00 25.00 C ATOM 217 OD1 ASN A 19 -22.156 17.816 -0.374 1.00 25.00 O ATOM 218 ND2 ASN A 19 -23.165 19.737 0.018 1.00 25.00 N ATOM 0 HA ASN A 19 -20.632 20.767 -1.517 1.00 25.00 H new ATOM 0 HB2 ASN A 19 -22.963 20.154 -2.434 1.00 25.00 H new ATOM 0 HB3 ASN A 19 -22.323 18.577 -2.851 1.00 25.00 H new ATOM 0 HD21 ASN A 19 -23.399 19.460 0.971 1.00 25.00 H new ATOM 0 HD22 ASN A 19 -23.446 20.654 -0.330 1.00 25.00 H new ATOM 225 N CYS A 20 -19.734 17.864 -2.797 1.00 25.00 N ATOM 226 CA CYS A 20 -18.830 16.738 -2.522 1.00 25.00 C ATOM 227 C CYS A 20 -17.503 16.845 -3.282 1.00 25.00 C ATOM 228 O CYS A 20 -17.375 16.376 -4.412 1.00 25.00 O ATOM 229 CB CYS A 20 -19.517 15.409 -2.857 1.00 25.00 C ATOM 230 SG CYS A 20 -21.324 15.472 -2.631 1.00 25.00 S ATOM 0 H CYS A 20 -20.330 17.743 -3.616 1.00 25.00 H new ATOM 0 HA CYS A 20 -18.597 16.775 -1.458 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -19.294 15.140 -3.889 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -19.104 14.622 -2.226 1.00 25.00 H new ATOM 0 HG CYS A 20 -21.620 16.384 -1.753 1.00 25.00 H new ATOM 244 N PHE A 22 -15.612 18.323 -5.382 1.00 25.00 N ATOM 245 CA PHE A 22 -15.562 19.135 -6.611 1.00 25.00 C ATOM 246 C PHE A 22 -16.019 20.523 -6.197 1.00 25.00 C ATOM 247 O PHE A 22 -17.051 20.632 -5.533 1.00 25.00 O ATOM 248 CB PHE A 22 -16.493 18.566 -7.680 1.00 25.00 C ATOM 249 CG PHE A 22 -16.120 17.184 -8.134 1.00 25.00 C ATOM 250 CD1 PHE A 22 -15.143 16.997 -9.127 1.00 25.00 C ATOM 251 CD2 PHE A 22 -16.751 16.052 -7.575 1.00 25.00 C ATOM 252 CE1 PHE A 22 -14.796 15.697 -9.563 1.00 25.00 C ATOM 253 CE2 PHE A 22 -16.413 14.750 -8.006 1.00 25.00 C ATOM 254 CZ PHE A 22 -15.436 14.577 -9.006 1.00 25.00 C ATOM 0 HA PHE A 22 -14.561 19.145 -7.042 1.00 25.00 H new ATOM 0 HB2 PHE A 22 -17.511 18.548 -7.290 1.00 25.00 H new ATOM 0 HB3 PHE A 22 -16.493 19.234 -8.541 1.00 25.00 H new ATOM 0 HD1 PHE A 22 -14.652 17.855 -9.562 1.00 25.00 H new ATOM 0 HD2 PHE A 22 -17.501 16.183 -6.809 1.00 25.00 H new ATOM 0 HE1 PHE A 22 -14.040 15.565 -10.323 1.00 25.00 H new ATOM 0 HE2 PHE A 22 -16.902 13.891 -7.571 1.00 25.00 H new ATOM 0 HZ PHE A 22 -15.179 13.584 -9.344 1.00 25.00 H new ATOM 264 N CYS A 23 -15.210 21.542 -6.493 1.00 25.00 N ATOM 265 CA CYS A 23 -15.316 22.905 -5.911 1.00 25.00 C ATOM 266 C CYS A 23 -14.914 22.820 -4.420 1.00 25.00 C ATOM 267 O CYS A 23 -13.864 23.323 -4.018 1.00 25.00 O ATOM 268 CB CYS A 23 -16.692 23.562 -6.167 1.00 25.00 C ATOM 269 SG CYS A 23 -17.618 24.093 -4.682 1.00 25.00 S ATOM 0 H CYS A 23 -14.442 21.453 -7.158 1.00 25.00 H new ATOM 0 HA CYS A 23 -14.625 23.582 -6.414 1.00 25.00 H new ATOM 0 HB2 CYS A 23 -16.543 24.431 -6.808 1.00 25.00 H new ATOM 0 HB3 CYS A 23 -17.310 22.858 -6.723 1.00 25.00 H new ATOM 0 HG CYS A 23 -18.747 24.626 -5.043 1.00 25.00 H new