USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 98 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 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.355 X(o=-0.36,f=-0.38) USER MOD Single : A 20 SER OG : rot 23:sc= 0.00751 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 27 HIS : no HE2:sc= -2.73 K(o=-2.7,f=-4!) USER MOD Single : A 28 HIS : no HD1:sc= -0.894 K(o=-0.89,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 7.410 -10.671 -8.588 1.00 0.41 N ATOM 127 CA GLY A 12 8.239 -9.696 -9.273 1.00 21.21 C ATOM 128 C GLY A 12 7.613 -9.209 -10.565 1.00 5.54 C ATOM 129 O GLY A 12 8.276 -8.564 -11.377 1.00 54.10 O ATOM 0 HA2 GLY A 12 8.414 -8.845 -8.614 1.00 21.21 H new ATOM 0 HA3 GLY A 12 9.212 -10.138 -9.488 1.00 21.21 H new ATOM 133 N GLU A 13 6.335 -9.518 -10.755 1.00 72.41 N ATOM 134 CA GLU A 13 5.621 -9.109 -11.959 1.00 45.21 C ATOM 135 C GLU A 13 4.431 -8.221 -11.610 1.00 54.44 C ATOM 136 O GLU A 13 4.283 -7.781 -10.470 1.00 13.52 O ATOM 137 CB GLU A 13 5.145 -10.336 -12.739 1.00 22.11 C ATOM 138 CG GLU A 13 6.217 -11.398 -12.917 1.00 4.11 C ATOM 139 CD GLU A 13 7.377 -10.919 -13.768 1.00 61.04 C ATOM 140 OE1 GLU A 13 7.136 -10.149 -14.722 1.00 31.34 O ATOM 141 OE2 GLU A 13 8.526 -11.314 -13.481 1.00 24.32 O ATOM 0 H GLU A 13 5.772 -10.050 -10.091 1.00 72.41 H new ATOM 0 HA GLU A 13 6.309 -8.537 -12.582 1.00 45.21 H new ATOM 0 HB2 GLU A 13 4.292 -10.776 -12.222 1.00 22.11 H new ATOM 0 HB3 GLU A 13 4.794 -10.018 -13.721 1.00 22.11 H new ATOM 0 HG2 GLU A 13 6.590 -11.700 -11.938 1.00 4.11 H new ATOM 0 HG3 GLU A 13 5.775 -12.282 -13.377 1.00 4.11 H new ATOM 148 N CYS A 14 3.584 -7.960 -12.601 1.00 30.51 N ATOM 149 CA CYS A 14 2.406 -7.124 -12.401 1.00 64.44 C ATOM 150 C CYS A 14 1.270 -7.556 -13.324 1.00 20.44 C ATOM 151 O CYS A 14 1.297 -7.293 -14.526 1.00 42.12 O ATOM 152 CB CYS A 14 2.750 -5.655 -12.652 1.00 3.35 C ATOM 153 SG CYS A 14 1.753 -4.482 -11.677 1.00 44.35 S ATOM 0 H CYS A 14 3.692 -8.316 -13.551 1.00 30.51 H new ATOM 0 HA CYS A 14 2.077 -7.243 -11.368 1.00 64.44 H new ATOM 0 HB2 CYS A 14 3.804 -5.496 -12.425 1.00 3.35 H new ATOM 0 HB3 CYS A 14 2.615 -5.437 -13.711 1.00 3.35 H new ATOM 0 HG CYS A 14 2.118 -3.266 -11.956 1.00 44.35 H new ATOM 158 N CYS A 15 0.272 -8.221 -12.752 1.00 33.32 N ATOM 159 CA CYS A 15 -0.875 -8.691 -13.521 1.00 4.44 C ATOM 160 C CYS A 15 -2.027 -7.693 -13.443 1.00 21.23 C ATOM 161 O CYS A 15 -2.627 -7.502 -12.385 1.00 31.35 O ATOM 162 CB CYS A 15 -1.333 -10.058 -13.009 1.00 13.51 C ATOM 163 SG CYS A 15 -2.290 -11.023 -14.222 1.00 12.31 S ATOM 0 H CYS A 15 0.234 -8.447 -11.758 1.00 33.32 H new ATOM 0 HA CYS A 15 -0.569 -8.785 -14.563 1.00 4.44 H new ATOM 0 HB2 CYS A 15 -0.457 -10.635 -12.711 1.00 13.51 H new ATOM 0 HB3 CYS A 15 -1.939 -9.915 -12.115 1.00 13.51 H new ATOM 168 N CYS A 16 -2.331 -7.060 -14.570 1.00 41.45 N ATOM 169 CA CYS A 16 -3.410 -6.082 -14.632 1.00 14.22 C ATOM 170 C CYS A 16 -4.651 -6.681 -15.289 1.00 24.04 C ATOM 171 O CYS A 16 -4.556 -7.634 -16.061 1.00 51.25 O ATOM 172 CB CYS A 16 -2.959 -4.841 -15.405 1.00 55.00 C ATOM 173 SG CYS A 16 -1.365 -4.157 -14.849 1.00 33.01 S ATOM 0 H CYS A 16 -1.845 -7.207 -15.454 1.00 41.45 H new ATOM 0 HA CYS A 16 -3.664 -5.794 -13.612 1.00 14.22 H new ATOM 0 HB2 CYS A 16 -2.885 -5.092 -16.463 1.00 55.00 H new ATOM 0 HB3 CYS A 16 -3.725 -4.071 -15.313 1.00 55.00 H new ATOM 0 HG CYS A 16 -1.068 -3.112 -15.564 1.00 33.01 H new ATOM 178 N GLU A 17 -5.812 -6.115 -14.975 1.00 2.11 N ATOM 179 CA GLU A 17 -7.070 -6.594 -15.534 1.00 53.14 C ATOM 180 C GLU A 17 -7.039 -6.552 -17.059 1.00 65.35 C ATOM 181 O GLU A 17 -6.228 -5.855 -17.670 1.00 23.31 O ATOM 182 CB GLU A 17 -8.238 -5.753 -15.015 1.00 11.15 C ATOM 183 CG GLU A 17 -8.905 -6.335 -13.780 1.00 75.40 C ATOM 184 CD GLU A 17 -9.936 -5.400 -13.177 1.00 45.15 C ATOM 185 OE1 GLU A 17 -10.152 -5.466 -11.949 1.00 62.35 O ATOM 186 OE2 GLU A 17 -10.525 -4.601 -13.935 1.00 13.11 O ATOM 0 H GLU A 17 -5.907 -5.325 -14.337 1.00 2.11 H new ATOM 0 HA GLU A 17 -7.207 -7.628 -15.218 1.00 53.14 H new ATOM 0 HB2 GLU A 17 -7.879 -4.750 -14.785 1.00 11.15 H new ATOM 0 HB3 GLU A 17 -8.981 -5.652 -15.806 1.00 11.15 H new ATOM 0 HG2 GLU A 17 -9.385 -7.278 -14.041 1.00 75.40 H new ATOM 0 HG3 GLU A 17 -8.144 -6.561 -13.033 1.00 75.40 H new ATOM 193 N PRO A 18 -7.942 -7.317 -17.691 1.00 3.03 N ATOM 194 CA PRO A 18 -8.911 -8.151 -16.975 1.00 35.23 C ATOM 195 C PRO A 18 -8.253 -9.335 -16.275 1.00 62.34 C ATOM 196 O PRO A 18 -8.879 -10.015 -15.463 1.00 4.42 O ATOM 197 CB PRO A 18 -9.848 -8.638 -18.084 1.00 25.24 C ATOM 198 CG PRO A 18 -9.023 -8.589 -19.324 1.00 33.53 C ATOM 199 CD PRO A 18 -8.086 -7.427 -19.152 1.00 45.42 C ATOM 0 HA PRO A 18 -9.417 -7.599 -16.183 1.00 35.23 H new ATOM 0 HB2 PRO A 18 -10.205 -9.649 -17.885 1.00 25.24 H new ATOM 0 HB3 PRO A 18 -10.728 -8.000 -18.168 1.00 25.24 H new ATOM 0 HG2 PRO A 18 -8.471 -9.518 -19.462 1.00 33.53 H new ATOM 0 HG3 PRO A 18 -9.651 -8.457 -20.205 1.00 33.53 H new ATOM 0 HD2 PRO A 18 -7.127 -7.609 -19.638 1.00 45.42 H new ATOM 0 HD3 PRO A 18 -8.495 -6.514 -19.585 1.00 45.42 H new ATOM 207 N ASN A 19 -6.986 -9.576 -16.597 1.00 21.53 N ATOM 208 CA ASN A 19 -6.242 -10.679 -15.999 1.00 33.44 C ATOM 209 C ASN A 19 -6.315 -10.622 -14.476 1.00 2.22 C ATOM 210 O ASN A 19 -6.838 -9.665 -13.905 1.00 34.33 O ATOM 211 CB ASN A 19 -4.782 -10.643 -16.453 1.00 3.44 C ATOM 212 CG ASN A 19 -4.641 -10.292 -17.921 1.00 74.34 C ATOM 213 OD1 ASN A 19 -5.274 -10.906 -18.781 1.00 33.14 O ATOM 214 ND2 ASN A 19 -3.808 -9.301 -18.216 1.00 54.10 N ATOM 0 H ASN A 19 -6.453 -9.023 -17.268 1.00 21.53 H new ATOM 0 HA ASN A 19 -6.695 -11.613 -16.332 1.00 33.44 H new ATOM 0 HB2 ASN A 19 -4.236 -9.914 -15.854 1.00 3.44 H new ATOM 0 HB3 ASN A 19 -4.323 -11.614 -16.269 1.00 3.44 H new ATOM 0 HD21 ASN A 19 -3.672 -9.021 -19.187 1.00 54.10 H new ATOM 0 HD22 ASN A 19 -3.304 -8.820 -17.471 1.00 54.10 H new ATOM 221 N SER A 20 -5.785 -11.652 -13.824 1.00 70.12 N ATOM 222 CA SER A 20 -5.792 -11.721 -12.368 1.00 12.24 C ATOM 223 C SER A 20 -4.493 -12.327 -11.846 1.00 31.30 C ATOM 224 O SER A 20 -3.876 -13.164 -12.506 1.00 3.21 O ATOM 225 CB SER A 20 -6.985 -12.546 -11.881 1.00 11.22 C ATOM 226 OG SER A 20 -8.156 -11.752 -11.801 1.00 1.51 O ATOM 0 H SER A 20 -5.345 -12.450 -14.282 1.00 70.12 H new ATOM 0 HA SER A 20 -5.880 -10.706 -11.982 1.00 12.24 H new ATOM 0 HB2 SER A 20 -7.154 -13.382 -12.560 1.00 11.22 H new ATOM 0 HB3 SER A 20 -6.762 -12.970 -10.902 1.00 11.22 H new ATOM 0 HG SER A 20 -8.066 -10.976 -12.392 1.00 1.51 H new ATOM 232 N CYS A 21 -4.084 -11.899 -10.656 1.00 64.45 N ATOM 233 CA CYS A 21 -2.858 -12.398 -10.044 1.00 72.11 C ATOM 234 C CYS A 21 -3.165 -13.495 -9.029 1.00 21.41 C ATOM 235 O CYS A 21 -3.423 -13.217 -7.858 1.00 4.35 O ATOM 236 CB CYS A 21 -2.102 -11.256 -9.364 1.00 3.43 C ATOM 237 SG CYS A 21 -0.458 -11.724 -8.732 1.00 74.02 S ATOM 0 H CYS A 21 -4.584 -11.208 -10.096 1.00 64.45 H new ATOM 0 HA CYS A 21 -2.233 -12.820 -10.831 1.00 72.11 H new ATOM 0 HB2 CYS A 21 -1.987 -10.437 -10.074 1.00 3.43 H new ATOM 0 HB3 CYS A 21 -2.703 -10.878 -8.537 1.00 3.43 H new ATOM 0 HG CYS A 21 0.103 -10.691 -8.176 1.00 74.02 H new ATOM 242 N ILE A 22 -3.135 -14.742 -9.487 1.00 22.43 N ATOM 243 CA ILE A 22 -3.408 -15.881 -8.619 1.00 31.02 C ATOM 244 C ILE A 22 -2.342 -16.960 -8.776 1.00 75.42 C ATOM 245 O ILE A 22 -1.688 -17.054 -9.815 1.00 32.41 O ATOM 246 CB ILE A 22 -4.790 -16.494 -8.912 1.00 54.50 C ATOM 247 CG1 ILE A 22 -5.835 -15.389 -9.089 1.00 24.23 C ATOM 248 CG2 ILE A 22 -5.198 -17.441 -7.794 1.00 22.22 C ATOM 249 CD1 ILE A 22 -6.141 -14.637 -7.812 1.00 62.43 C ATOM 0 H ILE A 22 -2.924 -14.989 -10.454 1.00 22.43 H new ATOM 0 HA ILE A 22 -3.395 -15.507 -7.595 1.00 31.02 H new ATOM 0 HB ILE A 22 -4.729 -17.063 -9.839 1.00 54.50 H new ATOM 0 HG12 ILE A 22 -5.482 -14.683 -9.841 1.00 24.23 H new ATOM 0 HG13 ILE A 22 -6.756 -15.829 -9.472 1.00 24.23 H new ATOM 0 HG21 ILE A 22 -6.177 -17.866 -8.016 1.00 22.22 H new ATOM 0 HG22 ILE A 22 -4.465 -18.243 -7.711 1.00 22.22 H new ATOM 0 HG23 ILE A 22 -5.245 -16.894 -6.853 1.00 22.22 H new ATOM 0 HD11 ILE A 22 -6.889 -13.870 -8.012 1.00 62.43 H new ATOM 0 HD12 ILE A 22 -6.524 -15.331 -7.064 1.00 62.43 H new ATOM 0 HD13 ILE A 22 -5.231 -14.168 -7.439 1.00 62.43 H new ATOM 261 N ASP A 23 -2.175 -17.774 -7.740 1.00 2.04 N ATOM 262 CA ASP A 23 -1.191 -18.850 -7.763 1.00 44.22 C ATOM 263 C ASP A 23 0.202 -18.306 -8.067 1.00 51.30 C ATOM 264 O ASP A 23 1.076 -19.035 -8.534 1.00 1.33 O ATOM 265 CB ASP A 23 -1.579 -19.902 -8.803 1.00 64.11 C ATOM 266 CG ASP A 23 -0.854 -21.217 -8.594 1.00 34.53 C ATOM 267 OD1 ASP A 23 -0.918 -21.757 -7.469 1.00 51.24 O ATOM 268 OD2 ASP A 23 -0.223 -21.707 -9.554 1.00 33.21 O ATOM 0 H ASP A 23 -2.709 -17.709 -6.873 1.00 2.04 H new ATOM 0 HA ASP A 23 -1.173 -19.314 -6.777 1.00 44.22 H new ATOM 0 HB2 ASP A 23 -2.655 -20.072 -8.759 1.00 64.11 H new ATOM 0 HB3 ASP A 23 -1.357 -19.522 -9.800 1.00 64.11 H new ATOM 273 N GLY A 24 0.400 -17.018 -7.800 1.00 23.44 N ATOM 274 CA GLY A 24 1.688 -16.398 -8.052 1.00 32.21 C ATOM 275 C GLY A 24 1.940 -16.166 -9.528 1.00 64.44 C ATOM 276 O GLY A 24 3.025 -15.735 -9.921 1.00 22.40 O ATOM 0 H GLY A 24 -0.308 -16.394 -7.414 1.00 23.44 H new ATOM 0 HA2 GLY A 24 1.739 -15.446 -7.524 1.00 32.21 H new ATOM 0 HA3 GLY A 24 2.478 -17.030 -7.647 1.00 32.21 H new ATOM 280 N THR A 25 0.937 -16.455 -10.351 1.00 53.54 N ATOM 281 CA THR A 25 1.056 -16.278 -11.793 1.00 52.11 C ATOM 282 C THR A 25 -0.054 -15.382 -12.331 1.00 33.31 C ATOM 283 O THR A 25 -1.000 -15.050 -11.615 1.00 63.21 O ATOM 284 CB THR A 25 1.012 -17.630 -12.530 1.00 53.33 C ATOM 285 OG1 THR A 25 1.382 -17.452 -13.902 1.00 52.11 O ATOM 286 CG2 THR A 25 -0.377 -18.245 -12.450 1.00 54.31 C ATOM 0 H THR A 25 0.033 -16.813 -10.043 1.00 53.54 H new ATOM 0 HA THR A 25 2.021 -15.805 -11.975 1.00 52.11 H new ATOM 0 HB THR A 25 1.719 -18.305 -12.048 1.00 53.33 H new ATOM 0 HG1 THR A 25 1.353 -18.316 -14.363 1.00 52.11 H new ATOM 0 HG21 THR A 25 -0.384 -19.199 -12.977 1.00 54.31 H new ATOM 0 HG22 THR A 25 -0.644 -18.406 -11.406 1.00 54.31 H new ATOM 0 HG23 THR A 25 -1.100 -17.571 -12.910 1.00 54.31 H new ATOM 294 N CYS A 26 0.066 -14.994 -13.596 1.00 75.31 N ATOM 295 CA CYS A 26 -0.928 -14.137 -14.231 1.00 11.21 C ATOM 296 C CYS A 26 -2.016 -14.970 -14.903 1.00 44.11 C ATOM 297 O CYS A 26 -1.827 -15.484 -16.006 1.00 44.11 O ATOM 298 CB CYS A 26 -0.261 -13.223 -15.261 1.00 24.14 C ATOM 299 SG CYS A 26 -1.226 -11.734 -15.670 1.00 14.20 S ATOM 0 H CYS A 26 0.842 -15.260 -14.202 1.00 75.31 H new ATOM 0 HA CYS A 26 -1.390 -13.525 -13.457 1.00 11.21 H new ATOM 0 HB2 CYS A 26 0.714 -12.918 -14.882 1.00 24.14 H new ATOM 0 HB3 CYS A 26 -0.085 -13.791 -16.175 1.00 24.14 H new ATOM 304 N HIS A 27 -3.155 -15.099 -14.231 1.00 11.22 N ATOM 305 CA HIS A 27 -4.274 -15.869 -14.763 1.00 1.40 C ATOM 306 C HIS A 27 -5.051 -15.056 -15.794 1.00 44.15 C ATOM 307 O HIS A 27 -5.888 -14.225 -15.442 1.00 52.32 O ATOM 308 CB HIS A 27 -5.206 -16.302 -13.631 1.00 60.43 C ATOM 309 CG HIS A 27 -4.633 -17.380 -12.763 1.00 41.01 C ATOM 310 ND1 HIS A 27 -5.249 -18.598 -12.570 1.00 35.13 N ATOM 311 CD2 HIS A 27 -3.492 -17.418 -12.036 1.00 42.11 C ATOM 312 CE1 HIS A 27 -4.513 -19.338 -11.760 1.00 33.00 C ATOM 313 NE2 HIS A 27 -3.441 -18.645 -11.422 1.00 62.11 N ATOM 0 H HIS A 27 -3.328 -14.680 -13.317 1.00 11.22 H new ATOM 0 HA HIS A 27 -3.873 -16.756 -15.253 1.00 1.40 H new ATOM 0 HB2 HIS A 27 -5.441 -15.435 -13.013 1.00 60.43 H new ATOM 0 HB3 HIS A 27 -6.145 -16.652 -14.059 1.00 60.43 H new ATOM 0 HD1 HIS A 27 -6.135 -18.883 -12.987 1.00 35.13 H new ATOM 0 HD2 HIS A 27 -2.758 -16.630 -11.954 1.00 42.11 H new ATOM 0 HE1 HIS A 27 -4.748 -20.339 -11.430 1.00 33.00 H new ATOM 321 N HIS A 28 -4.767 -15.301 -17.070 1.00 3.03 N ATOM 322 CA HIS A 28 -5.439 -14.592 -18.153 1.00 3.44 C ATOM 323 C HIS A 28 -6.954 -14.686 -18.006 1.00 34.23 C ATOM 324 O HIS A 28 -7.461 -15.468 -17.202 1.00 12.11 O ATOM 325 CB HIS A 28 -5.009 -15.159 -19.506 1.00 15.10 C ATOM 326 CG HIS A 28 -5.379 -16.598 -19.697 1.00 3.14 C ATOM 327 ND1 HIS A 28 -5.182 -17.275 -20.882 1.00 11.33 N ATOM 328 CD2 HIS A 28 -5.934 -17.490 -18.843 1.00 40.13 C ATOM 329 CE1 HIS A 28 -5.602 -18.520 -20.750 1.00 31.22 C ATOM 330 NE2 HIS A 28 -6.063 -18.677 -19.522 1.00 4.22 N ATOM 0 H HIS A 28 -4.076 -15.985 -17.379 1.00 3.03 H new ATOM 0 HA HIS A 28 -5.152 -13.542 -18.100 1.00 3.44 H new ATOM 0 HB2 HIS A 28 -5.464 -14.567 -20.300 1.00 15.10 H new ATOM 0 HB3 HIS A 28 -3.929 -15.053 -19.608 1.00 15.10 H new ATOM 0 HD2 HIS A 28 -6.222 -17.303 -17.819 1.00 40.13 H new ATOM 0 HE1 HIS A 28 -5.573 -19.281 -21.516 1.00 31.22 H new ATOM 0 HE2 HIS A 28 -6.452 -19.539 -19.140 1.00 4.22 H new ATOM 338 N GLU A 29 -7.671 -13.884 -18.787 1.00 32.21 N ATOM 339 CA GLU A 29 -9.129 -13.877 -18.741 1.00 64.35 C ATOM 340 C GLU A 29 -9.716 -13.803 -20.148 1.00 35.23 C ATOM 341 O GLU A 29 -9.098 -13.260 -21.063 1.00 22.11 O ATOM 342 CB GLU A 29 -9.629 -12.698 -17.905 1.00 34.23 C ATOM 343 CG GLU A 29 -9.534 -12.931 -16.406 1.00 64.03 C ATOM 344 CD GLU A 29 -10.615 -12.203 -15.632 1.00 52.44 C ATOM 345 OE1 GLU A 29 -10.791 -12.504 -14.433 1.00 42.11 O ATOM 346 OE2 GLU A 29 -11.286 -11.332 -16.225 1.00 62.13 O ATOM 0 H GLU A 29 -7.267 -13.231 -19.459 1.00 32.21 H new ATOM 0 HA GLU A 29 -9.458 -14.807 -18.277 1.00 64.35 H new ATOM 0 HB2 GLU A 29 -9.052 -11.810 -18.163 1.00 34.23 H new ATOM 0 HB3 GLU A 29 -10.667 -12.492 -18.167 1.00 34.23 H new ATOM 0 HG2 GLU A 29 -9.605 -14.000 -16.203 1.00 64.03 H new ATOM 0 HG3 GLU A 29 -8.556 -12.603 -16.053 1.00 64.03 H new