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= -0.452 X(o=-0.45,f=-0.44) USER MOD Single : A 20 SER OG : rot 101:sc= 0.115 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 27 HIS : no HE2:sc= -2.9 K(o=-2.9,f=-4.1!) USER MOD Single : A 28 HIS : no HD1:sc= -0.915 K(o=-0.91,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 7.298 -10.650 -7.936 1.00 14.41 N ATOM 127 CA GLY A 12 8.170 -9.688 -8.583 1.00 43.42 C ATOM 128 C GLY A 12 7.616 -9.201 -9.908 1.00 21.44 C ATOM 129 O GLY A 12 8.316 -8.541 -10.675 1.00 34.11 O ATOM 0 HA2 GLY A 12 8.320 -8.836 -7.920 1.00 43.42 H new ATOM 0 HA3 GLY A 12 9.148 -10.141 -8.746 1.00 43.42 H new ATOM 133 N GLU A 13 6.356 -9.530 -10.177 1.00 4.03 N ATOM 134 CA GLU A 13 5.711 -9.124 -11.419 1.00 55.34 C ATOM 135 C GLU A 13 4.504 -8.232 -11.139 1.00 61.23 C ATOM 136 O GLU A 13 4.296 -7.787 -10.010 1.00 53.44 O ATOM 137 CB GLU A 13 5.275 -10.353 -12.219 1.00 62.24 C ATOM 138 CG GLU A 13 6.352 -11.419 -12.331 1.00 70.40 C ATOM 139 CD GLU A 13 5.849 -12.690 -12.988 1.00 40.03 C ATOM 140 OE1 GLU A 13 5.923 -13.759 -12.348 1.00 30.31 O ATOM 141 OE2 GLU A 13 5.381 -12.614 -14.144 1.00 30.22 O ATOM 0 H GLU A 13 5.763 -10.076 -9.552 1.00 4.03 H new ATOM 0 HA GLU A 13 6.434 -8.556 -12.005 1.00 55.34 H new ATOM 0 HB2 GLU A 13 4.393 -10.788 -11.749 1.00 62.24 H new ATOM 0 HB3 GLU A 13 4.981 -10.039 -13.220 1.00 62.24 H new ATOM 0 HG2 GLU A 13 7.190 -11.025 -12.906 1.00 70.40 H new ATOM 0 HG3 GLU A 13 6.730 -11.654 -11.336 1.00 70.40 H new ATOM 148 N CYS A 14 3.712 -7.976 -12.175 1.00 44.52 N ATOM 149 CA CYS A 14 2.527 -7.137 -12.043 1.00 43.12 C ATOM 150 C CYS A 14 1.447 -7.563 -13.033 1.00 53.30 C ATOM 151 O CYS A 14 1.586 -7.372 -14.242 1.00 22.44 O ATOM 152 CB CYS A 14 2.889 -5.667 -12.267 1.00 62.44 C ATOM 153 SG CYS A 14 1.831 -4.494 -11.361 1.00 34.31 S ATOM 0 H CYS A 14 3.870 -8.338 -13.116 1.00 44.52 H new ATOM 0 HA CYS A 14 2.137 -7.258 -11.032 1.00 43.12 H new ATOM 0 HB2 CYS A 14 3.926 -5.510 -11.969 1.00 62.44 H new ATOM 0 HB3 CYS A 14 2.827 -5.447 -13.333 1.00 62.44 H new ATOM 0 HG CYS A 14 2.217 -3.278 -11.613 1.00 34.31 H new ATOM 158 N CYS A 15 0.369 -8.140 -12.512 1.00 1.32 N ATOM 159 CA CYS A 15 -0.736 -8.593 -13.348 1.00 20.13 C ATOM 160 C CYS A 15 -1.879 -7.583 -13.333 1.00 14.41 C ATOM 161 O CYS A 15 -2.496 -7.341 -12.295 1.00 2.03 O ATOM 162 CB CYS A 15 -1.239 -9.956 -12.869 1.00 32.32 C ATOM 163 SG CYS A 15 -2.041 -10.951 -14.167 1.00 53.12 S ATOM 0 H CYS A 15 0.237 -8.305 -11.514 1.00 1.32 H new ATOM 0 HA CYS A 15 -0.371 -8.686 -14.371 1.00 20.13 H new ATOM 0 HB2 CYS A 15 -0.399 -10.519 -12.462 1.00 32.32 H new ATOM 0 HB3 CYS A 15 -1.946 -9.804 -12.054 1.00 32.32 H new ATOM 168 N CYS A 16 -2.157 -6.995 -14.492 1.00 34.20 N ATOM 169 CA CYS A 16 -3.226 -6.011 -14.614 1.00 43.11 C ATOM 170 C CYS A 16 -4.407 -6.584 -15.392 1.00 43.35 C ATOM 171 O CYS A 16 -4.239 -7.471 -16.229 1.00 15.34 O ATOM 172 CB CYS A 16 -2.708 -4.749 -15.307 1.00 11.20 C ATOM 173 SG CYS A 16 -1.132 -4.127 -14.639 1.00 25.24 S ATOM 0 H CYS A 16 -1.656 -7.183 -15.361 1.00 34.20 H new ATOM 0 HA CYS A 16 -3.566 -5.754 -13.611 1.00 43.11 H new ATOM 0 HB2 CYS A 16 -2.583 -4.956 -16.370 1.00 11.20 H new ATOM 0 HB3 CYS A 16 -3.461 -3.965 -15.221 1.00 11.20 H new ATOM 0 HG CYS A 16 -0.775 -3.060 -15.291 1.00 25.24 H new ATOM 178 N GLU A 17 -5.600 -6.069 -15.111 1.00 23.14 N ATOM 179 CA GLU A 17 -6.808 -6.530 -15.784 1.00 71.10 C ATOM 180 C GLU A 17 -6.650 -6.452 -17.300 1.00 1.42 C ATOM 181 O GLU A 17 -5.821 -5.709 -17.825 1.00 44.41 O ATOM 182 CB GLU A 17 -8.014 -5.698 -15.342 1.00 42.24 C ATOM 183 CG GLU A 17 -7.723 -4.210 -15.244 1.00 51.34 C ATOM 184 CD GLU A 17 -8.978 -3.363 -15.336 1.00 3.11 C ATOM 185 OE1 GLU A 17 -8.853 -2.121 -15.380 1.00 65.02 O ATOM 186 OE2 GLU A 17 -10.084 -3.941 -15.363 1.00 21.41 O ATOM 0 H GLU A 17 -5.755 -5.333 -14.422 1.00 23.14 H new ATOM 0 HA GLU A 17 -6.973 -7.571 -15.507 1.00 71.10 H new ATOM 0 HB2 GLU A 17 -8.831 -5.854 -16.047 1.00 42.24 H new ATOM 0 HB3 GLU A 17 -8.357 -6.057 -14.372 1.00 42.24 H new ATOM 0 HG2 GLU A 17 -7.218 -4.004 -14.300 1.00 51.34 H new ATOM 0 HG3 GLU A 17 -7.037 -3.924 -16.041 1.00 51.34 H new ATOM 193 N PRO A 18 -7.464 -7.237 -18.021 1.00 22.14 N ATOM 194 CA PRO A 18 -8.454 -8.126 -17.406 1.00 74.14 C ATOM 195 C PRO A 18 -7.808 -9.299 -16.677 1.00 44.21 C ATOM 196 O PRO A 18 -8.468 -10.014 -15.925 1.00 3.25 O ATOM 197 CB PRO A 18 -9.272 -8.624 -18.600 1.00 75.43 C ATOM 198 CG PRO A 18 -8.350 -8.514 -19.765 1.00 4.35 C ATOM 199 CD PRO A 18 -7.479 -7.318 -19.491 1.00 33.31 C ATOM 0 HA PRO A 18 -9.047 -7.613 -16.648 1.00 74.14 H new ATOM 0 HB2 PRO A 18 -9.602 -9.652 -18.452 1.00 75.43 H new ATOM 0 HB3 PRO A 18 -10.167 -8.020 -18.746 1.00 75.43 H new ATOM 0 HG2 PRO A 18 -7.750 -9.417 -19.875 1.00 4.35 H new ATOM 0 HG3 PRO A 18 -8.907 -8.387 -20.693 1.00 4.35 H new ATOM 0 HD2 PRO A 18 -6.476 -7.450 -19.896 1.00 33.31 H new ATOM 0 HD3 PRO A 18 -7.887 -6.412 -19.939 1.00 33.31 H new ATOM 207 N ASN A 19 -6.512 -9.490 -16.905 1.00 53.23 N ATOM 208 CA ASN A 19 -5.776 -10.577 -16.269 1.00 53.45 C ATOM 209 C ASN A 19 -5.973 -10.555 -14.757 1.00 14.13 C ATOM 210 O ASN A 19 -6.558 -9.620 -14.210 1.00 1.31 O ATOM 211 CB ASN A 19 -4.286 -10.475 -16.602 1.00 55.35 C ATOM 212 CG ASN A 19 -4.042 -10.102 -18.052 1.00 12.51 C ATOM 213 OD1 ASN A 19 -4.573 -10.734 -18.965 1.00 51.22 O ATOM 214 ND2 ASN A 19 -3.235 -9.070 -18.269 1.00 42.21 N ATOM 0 H ASN A 19 -5.950 -8.906 -17.525 1.00 53.23 H new ATOM 0 HA ASN A 19 -6.164 -11.520 -16.655 1.00 53.45 H new ATOM 0 HB2 ASN A 19 -3.822 -9.730 -15.955 1.00 55.35 H new ATOM 0 HB3 ASN A 19 -3.803 -11.428 -16.389 1.00 55.35 H new ATOM 0 HD21 ASN A 19 -3.033 -8.772 -19.223 1.00 42.21 H new ATOM 0 HD22 ASN A 19 -2.817 -8.575 -17.481 1.00 42.21 H new ATOM 221 N SER A 20 -5.481 -11.592 -14.086 1.00 41.34 N ATOM 222 CA SER A 20 -5.605 -11.694 -12.637 1.00 53.31 C ATOM 223 C SER A 20 -4.346 -12.299 -12.025 1.00 23.00 C ATOM 224 O SER A 20 -3.664 -13.110 -12.653 1.00 3.50 O ATOM 225 CB SER A 20 -6.824 -12.541 -12.267 1.00 61.51 C ATOM 226 OG SER A 20 -8.008 -11.763 -12.276 1.00 32.33 O ATOM 0 H SER A 20 -4.993 -12.373 -14.523 1.00 41.34 H new ATOM 0 HA SER A 20 -5.735 -10.689 -12.236 1.00 53.31 H new ATOM 0 HB2 SER A 20 -6.923 -13.368 -12.970 1.00 61.51 H new ATOM 0 HB3 SER A 20 -6.680 -12.979 -11.279 1.00 61.51 H new ATOM 0 HG SER A 20 -8.498 -11.923 -13.110 1.00 32.33 H new ATOM 232 N CYS A 21 -4.043 -11.899 -10.794 1.00 63.44 N ATOM 233 CA CYS A 21 -2.866 -12.400 -10.095 1.00 64.43 C ATOM 234 C CYS A 21 -3.243 -13.517 -9.126 1.00 1.22 C ATOM 235 O CYS A 21 -3.589 -13.260 -7.972 1.00 61.22 O ATOM 236 CB CYS A 21 -2.174 -11.265 -9.338 1.00 54.44 C ATOM 237 SG CYS A 21 -0.569 -11.725 -8.612 1.00 5.34 S ATOM 0 H CYS A 21 -4.597 -11.229 -10.260 1.00 63.44 H new ATOM 0 HA CYS A 21 -2.178 -12.804 -10.838 1.00 64.43 H new ATOM 0 HB2 CYS A 21 -2.026 -10.426 -10.018 1.00 54.44 H new ATOM 0 HB3 CYS A 21 -2.834 -10.918 -8.543 1.00 54.44 H new ATOM 0 HG CYS A 21 -0.062 -10.699 -7.995 1.00 5.34 H new ATOM 242 N ILE A 22 -3.173 -14.755 -9.602 1.00 72.13 N ATOM 243 CA ILE A 22 -3.506 -15.910 -8.778 1.00 21.22 C ATOM 244 C ILE A 22 -2.414 -16.972 -8.853 1.00 71.22 C ATOM 245 O ILE A 22 -1.669 -17.043 -9.831 1.00 1.34 O ATOM 246 CB ILE A 22 -4.847 -16.538 -9.202 1.00 42.54 C ATOM 247 CG1 ILE A 22 -5.890 -15.446 -9.450 1.00 0.25 C ATOM 248 CG2 ILE A 22 -5.334 -17.513 -8.142 1.00 34.40 C ATOM 249 CD1 ILE A 22 -6.324 -14.729 -8.190 1.00 51.24 C ATOM 0 H ILE A 22 -2.889 -14.984 -10.554 1.00 72.13 H new ATOM 0 HA ILE A 22 -3.591 -15.551 -7.752 1.00 21.22 H new ATOM 0 HB ILE A 22 -4.697 -17.088 -10.131 1.00 42.54 H new ATOM 0 HG12 ILE A 22 -5.482 -14.718 -10.151 1.00 0.25 H new ATOM 0 HG13 ILE A 22 -6.764 -15.891 -9.925 1.00 0.25 H new ATOM 0 HG21 ILE A 22 -6.283 -17.948 -8.456 1.00 34.40 H new ATOM 0 HG22 ILE A 22 -4.597 -18.305 -8.010 1.00 34.40 H new ATOM 0 HG23 ILE A 22 -5.472 -16.985 -7.198 1.00 34.40 H new ATOM 0 HD11 ILE A 22 -7.064 -13.969 -8.440 1.00 51.24 H new ATOM 0 HD12 ILE A 22 -6.762 -15.446 -7.496 1.00 51.24 H new ATOM 0 HD13 ILE A 22 -5.460 -14.255 -7.725 1.00 51.24 H new ATOM 261 N ASP A 23 -2.327 -17.797 -7.816 1.00 23.32 N ATOM 262 CA ASP A 23 -1.328 -18.859 -7.765 1.00 42.41 C ATOM 263 C ASP A 23 0.078 -18.290 -7.933 1.00 31.32 C ATOM 264 O ASP A 23 1.004 -19.002 -8.319 1.00 42.21 O ATOM 265 CB ASP A 23 -1.603 -19.900 -8.851 1.00 53.32 C ATOM 266 CG ASP A 23 -0.937 -21.230 -8.561 1.00 5.15 C ATOM 267 OD1 ASP A 23 -0.760 -21.558 -7.368 1.00 54.32 O ATOM 268 OD2 ASP A 23 -0.592 -21.944 -9.525 1.00 44.53 O ATOM 0 H ASP A 23 -2.936 -17.751 -6.999 1.00 23.32 H new ATOM 0 HA ASP A 23 -1.393 -19.339 -6.788 1.00 42.41 H new ATOM 0 HB2 ASP A 23 -2.679 -20.048 -8.944 1.00 53.32 H new ATOM 0 HB3 ASP A 23 -1.250 -19.522 -9.810 1.00 53.32 H new ATOM 273 N GLY A 24 0.229 -17.002 -7.640 1.00 71.01 N ATOM 274 CA GLY A 24 1.524 -16.360 -7.766 1.00 1.41 C ATOM 275 C GLY A 24 1.897 -16.084 -9.209 1.00 51.10 C ATOM 276 O GLY A 24 2.993 -15.599 -9.494 1.00 73.42 O ATOM 0 H GLY A 24 -0.522 -16.392 -7.318 1.00 71.01 H new ATOM 0 HA2 GLY A 24 1.517 -15.422 -7.210 1.00 1.41 H new ATOM 0 HA3 GLY A 24 2.286 -16.994 -7.312 1.00 1.41 H new ATOM 280 N THR A 25 0.984 -16.394 -10.124 1.00 71.33 N ATOM 281 CA THR A 25 1.223 -16.180 -11.546 1.00 1.12 C ATOM 282 C THR A 25 0.146 -15.291 -12.157 1.00 1.44 C ATOM 283 O THR A 25 -0.865 -14.995 -11.519 1.00 3.24 O ATOM 284 CB THR A 25 1.269 -17.514 -12.315 1.00 52.42 C ATOM 285 OG1 THR A 25 1.755 -17.296 -13.644 1.00 65.12 O ATOM 286 CG2 THR A 25 -0.111 -18.152 -12.373 1.00 64.51 C ATOM 0 H THR A 25 0.072 -16.794 -9.905 1.00 71.33 H new ATOM 0 HA THR A 25 2.191 -15.686 -11.633 1.00 1.12 H new ATOM 0 HB THR A 25 1.943 -18.190 -11.788 1.00 52.42 H new ATOM 0 HG1 THR A 25 1.783 -18.149 -14.126 1.00 65.12 H new ATOM 0 HG21 THR A 25 -0.054 -19.093 -12.921 1.00 64.51 H new ATOM 0 HG22 THR A 25 -0.467 -18.343 -11.360 1.00 64.51 H new ATOM 0 HG23 THR A 25 -0.802 -17.478 -12.880 1.00 64.51 H new ATOM 294 N CYS A 26 0.368 -14.867 -13.396 1.00 61.14 N ATOM 295 CA CYS A 26 -0.584 -14.011 -14.095 1.00 25.35 C ATOM 296 C CYS A 26 -1.589 -14.846 -14.883 1.00 10.22 C ATOM 297 O CYS A 26 -1.292 -15.325 -15.977 1.00 62.34 O ATOM 298 CB CYS A 26 0.153 -13.056 -15.036 1.00 72.52 C ATOM 299 SG CYS A 26 -0.821 -11.596 -15.525 1.00 62.52 S ATOM 0 H CYS A 26 1.200 -15.102 -13.938 1.00 61.14 H new ATOM 0 HA CYS A 26 -1.127 -13.429 -13.350 1.00 25.35 H new ATOM 0 HB2 CYS A 26 1.071 -12.722 -14.552 1.00 72.52 H new ATOM 0 HB3 CYS A 26 0.446 -13.601 -15.933 1.00 72.52 H new ATOM 304 N HIS A 27 -2.781 -15.015 -14.319 1.00 3.24 N ATOM 305 CA HIS A 27 -3.831 -15.791 -14.969 1.00 12.55 C ATOM 306 C HIS A 27 -4.529 -14.965 -16.045 1.00 52.20 C ATOM 307 O HIS A 27 -5.397 -14.144 -15.747 1.00 35.01 O ATOM 308 CB HIS A 27 -4.852 -16.272 -13.937 1.00 3.33 C ATOM 309 CG HIS A 27 -4.330 -17.348 -13.035 1.00 41.20 C ATOM 310 ND1 HIS A 27 -4.932 -18.582 -12.910 1.00 23.12 N ATOM 311 CD2 HIS A 27 -3.255 -17.370 -12.213 1.00 1.11 C ATOM 312 CE1 HIS A 27 -4.250 -19.316 -12.048 1.00 75.33 C ATOM 313 NE2 HIS A 27 -3.228 -18.604 -11.611 1.00 43.11 N ATOM 0 H HIS A 27 -3.044 -14.625 -13.414 1.00 3.24 H new ATOM 0 HA HIS A 27 -3.369 -16.657 -15.443 1.00 12.55 H new ATOM 0 HB2 HIS A 27 -5.171 -15.424 -13.331 1.00 3.33 H new ATOM 0 HB3 HIS A 27 -5.735 -16.642 -14.457 1.00 3.33 H new ATOM 0 HD1 HIS A 27 -5.772 -18.882 -13.405 1.00 23.12 H new ATOM 0 HD2 HIS A 27 -2.550 -16.567 -12.059 1.00 1.11 H new ATOM 0 HE1 HIS A 27 -4.488 -20.327 -11.752 1.00 75.33 H new ATOM 321 N HIS A 28 -4.144 -15.187 -17.298 1.00 25.14 N ATOM 322 CA HIS A 28 -4.732 -14.463 -18.419 1.00 34.33 C ATOM 323 C HIS A 28 -6.255 -14.553 -18.384 1.00 31.22 C ATOM 324 O HIS A 28 -6.822 -15.340 -17.626 1.00 61.14 O ATOM 325 CB HIS A 28 -4.207 -15.018 -19.743 1.00 54.33 C ATOM 326 CG HIS A 28 -4.566 -16.453 -19.976 1.00 22.11 C ATOM 327 ND1 HIS A 28 -4.284 -17.118 -21.151 1.00 32.35 N ATOM 328 CD2 HIS A 28 -5.185 -17.352 -19.176 1.00 12.15 C ATOM 329 CE1 HIS A 28 -4.717 -18.364 -21.063 1.00 45.42 C ATOM 330 NE2 HIS A 28 -5.267 -18.531 -19.874 1.00 61.23 N ATOM 0 H HIS A 28 -3.427 -15.863 -17.562 1.00 25.14 H new ATOM 0 HA HIS A 28 -4.445 -13.415 -18.334 1.00 34.33 H new ATOM 0 HB2 HIS A 28 -4.601 -14.416 -20.562 1.00 54.33 H new ATOM 0 HB3 HIS A 28 -3.122 -14.915 -19.766 1.00 54.33 H new ATOM 0 HD2 HIS A 28 -5.547 -17.175 -18.174 1.00 12.15 H new ATOM 0 HE1 HIS A 28 -4.635 -19.117 -21.833 1.00 45.42 H new ATOM 0 HE2 HIS A 28 -5.685 -19.396 -19.530 1.00 61.23 H new ATOM 338 N GLU A 29 -6.910 -13.741 -19.208 1.00 32.51 N ATOM 339 CA GLU A 29 -8.367 -13.729 -19.269 1.00 31.40 C ATOM 340 C GLU A 29 -8.850 -13.405 -20.680 1.00 22.31 C ATOM 341 O GLU A 29 -8.083 -12.924 -21.515 1.00 34.45 O ATOM 342 CB GLU A 29 -8.933 -12.710 -18.278 1.00 22.01 C ATOM 343 CG GLU A 29 -8.949 -13.203 -16.841 1.00 1.33 C ATOM 344 CD GLU A 29 -10.066 -12.583 -16.024 1.00 74.21 C ATOM 345 OE1 GLU A 29 -9.802 -12.162 -14.879 1.00 21.22 O ATOM 346 OE2 GLU A 29 -11.206 -12.520 -16.531 1.00 41.45 O ATOM 0 H GLU A 29 -6.455 -13.084 -19.842 1.00 32.51 H new ATOM 0 HA GLU A 29 -8.724 -14.723 -19.001 1.00 31.40 H new ATOM 0 HB2 GLU A 29 -8.342 -11.796 -18.333 1.00 22.01 H new ATOM 0 HB3 GLU A 29 -9.949 -12.452 -18.576 1.00 22.01 H new ATOM 0 HG2 GLU A 29 -9.058 -14.288 -16.834 1.00 1.33 H new ATOM 0 HG3 GLU A 29 -7.992 -12.976 -16.372 1.00 1.33 H new