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= -0.381 X(o=-0.38,f=-0.44) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 27 HIS : no HE2:sc= -2.84 K(o=-2.8,f=-4.3!) USER MOD Single : A 28 HIS : no HD1:sc= -0.498 X(o=-0.5,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 7.333 -10.388 -7.404 1.00 21.32 N ATOM 127 CA GLY A 12 8.289 -9.705 -8.255 1.00 64.12 C ATOM 128 C GLY A 12 7.731 -9.408 -9.632 1.00 54.25 C ATOM 129 O GLY A 12 8.475 -9.065 -10.550 1.00 42.30 O ATOM 0 HA2 GLY A 12 8.592 -8.772 -7.780 1.00 64.12 H new ATOM 0 HA3 GLY A 12 9.185 -10.318 -8.354 1.00 64.12 H new ATOM 133 N GLU A 13 6.416 -9.541 -9.778 1.00 31.34 N ATOM 134 CA GLU A 13 5.759 -9.287 -11.054 1.00 42.44 C ATOM 135 C GLU A 13 4.549 -8.376 -10.871 1.00 54.25 C ATOM 136 O GLU A 13 4.227 -7.968 -9.755 1.00 20.21 O ATOM 137 CB GLU A 13 5.327 -10.604 -11.703 1.00 10.45 C ATOM 138 CG GLU A 13 6.479 -11.557 -11.971 1.00 4.20 C ATOM 139 CD GLU A 13 7.429 -11.039 -13.034 1.00 22.24 C ATOM 140 OE1 GLU A 13 7.024 -10.982 -14.214 1.00 21.14 O ATOM 141 OE2 GLU A 13 8.577 -10.692 -12.686 1.00 10.52 O ATOM 0 H GLU A 13 5.785 -9.823 -9.028 1.00 31.34 H new ATOM 0 HA GLU A 13 6.473 -8.786 -11.708 1.00 42.44 H new ATOM 0 HB2 GLU A 13 4.602 -11.097 -11.056 1.00 10.45 H new ATOM 0 HB3 GLU A 13 4.820 -10.387 -12.643 1.00 10.45 H new ATOM 0 HG2 GLU A 13 7.031 -11.724 -11.046 1.00 4.20 H new ATOM 0 HG3 GLU A 13 6.082 -12.523 -12.283 1.00 4.20 H new ATOM 148 N CYS A 14 3.881 -8.060 -11.976 1.00 41.31 N ATOM 149 CA CYS A 14 2.707 -7.197 -11.940 1.00 52.41 C ATOM 150 C CYS A 14 1.713 -7.585 -13.031 1.00 35.14 C ATOM 151 O CYS A 14 2.018 -7.509 -14.221 1.00 24.11 O ATOM 152 CB CYS A 14 3.119 -5.733 -12.108 1.00 55.31 C ATOM 153 SG CYS A 14 2.034 -4.551 -11.243 1.00 63.44 S ATOM 0 H CYS A 14 4.133 -8.389 -12.908 1.00 41.31 H new ATOM 0 HA CYS A 14 2.224 -7.323 -10.971 1.00 52.41 H new ATOM 0 HB2 CYS A 14 4.138 -5.609 -11.742 1.00 55.31 H new ATOM 0 HB3 CYS A 14 3.130 -5.489 -13.170 1.00 55.31 H new ATOM 0 HG CYS A 14 2.464 -3.341 -11.442 1.00 63.44 H new ATOM 158 N CYS A 15 0.521 -8.001 -12.616 1.00 33.42 N ATOM 159 CA CYS A 15 -0.519 -8.402 -13.555 1.00 75.23 C ATOM 160 C CYS A 15 -1.609 -7.338 -13.647 1.00 42.45 C ATOM 161 O CYS A 15 -2.336 -7.093 -12.684 1.00 52.45 O ATOM 162 CB CYS A 15 -1.132 -9.739 -13.131 1.00 43.40 C ATOM 163 SG CYS A 15 -1.942 -10.649 -14.485 1.00 42.43 S ATOM 0 H CYS A 15 0.252 -8.069 -11.635 1.00 33.42 H new ATOM 0 HA CYS A 15 -0.061 -8.515 -14.538 1.00 75.23 H new ATOM 0 HB2 CYS A 15 -0.349 -10.366 -12.704 1.00 43.40 H new ATOM 0 HB3 CYS A 15 -1.862 -9.558 -12.342 1.00 43.40 H new ATOM 168 N CYS A 16 -1.716 -6.708 -14.813 1.00 3.24 N ATOM 169 CA CYS A 16 -2.715 -5.669 -15.032 1.00 71.44 C ATOM 170 C CYS A 16 -3.882 -6.204 -15.857 1.00 53.34 C ATOM 171 O CYS A 16 -3.729 -7.154 -16.624 1.00 33.34 O ATOM 172 CB CYS A 16 -2.085 -4.467 -15.739 1.00 32.34 C ATOM 173 SG CYS A 16 -0.506 -3.922 -15.012 1.00 53.52 S ATOM 0 H CYS A 16 -1.123 -6.899 -15.620 1.00 3.24 H new ATOM 0 HA CYS A 16 -3.094 -5.352 -14.060 1.00 71.44 H new ATOM 0 HB2 CYS A 16 -1.923 -4.719 -16.787 1.00 32.34 H new ATOM 0 HB3 CYS A 16 -2.789 -3.635 -15.717 1.00 32.34 H new ATOM 0 HG CYS A 16 -0.050 -2.903 -15.678 1.00 53.52 H new ATOM 178 N GLU A 17 -5.048 -5.585 -15.694 1.00 45.11 N ATOM 179 CA GLU A 17 -6.240 -5.999 -16.423 1.00 54.04 C ATOM 180 C GLU A 17 -6.001 -5.950 -17.930 1.00 34.22 C ATOM 181 O GLU A 17 -5.082 -5.292 -18.417 1.00 12.20 O ATOM 182 CB GLU A 17 -7.426 -5.105 -16.055 1.00 34.20 C ATOM 183 CG GLU A 17 -8.290 -5.669 -14.939 1.00 4.23 C ATOM 184 CD GLU A 17 -9.747 -5.272 -15.071 1.00 50.51 C ATOM 185 OE1 GLU A 17 -10.576 -5.792 -14.295 1.00 41.02 O ATOM 186 OE2 GLU A 17 -10.059 -4.441 -15.950 1.00 22.11 O ATOM 0 H GLU A 17 -5.191 -4.796 -15.064 1.00 45.11 H new ATOM 0 HA GLU A 17 -6.468 -7.027 -16.142 1.00 54.04 H new ATOM 0 HB2 GLU A 17 -7.053 -4.126 -15.755 1.00 34.20 H new ATOM 0 HB3 GLU A 17 -8.044 -4.953 -16.940 1.00 34.20 H new ATOM 0 HG2 GLU A 17 -8.212 -6.756 -14.939 1.00 4.23 H new ATOM 0 HG3 GLU A 17 -7.908 -5.322 -13.979 1.00 4.23 H new ATOM 193 N PRO A 18 -6.848 -6.664 -18.686 1.00 71.42 N ATOM 194 CA PRO A 18 -7.946 -7.452 -18.117 1.00 64.44 C ATOM 195 C PRO A 18 -7.447 -8.673 -17.351 1.00 4.52 C ATOM 196 O PRO A 18 -8.210 -9.326 -16.640 1.00 43.45 O ATOM 197 CB PRO A 18 -8.747 -7.885 -19.348 1.00 4.11 C ATOM 198 CG PRO A 18 -7.761 -7.871 -20.465 1.00 54.04 C ATOM 199 CD PRO A 18 -6.799 -6.758 -20.155 1.00 21.21 C ATOM 0 HA PRO A 18 -8.526 -6.879 -17.393 1.00 64.44 H new ATOM 0 HB2 PRO A 18 -9.177 -8.877 -19.212 1.00 4.11 H new ATOM 0 HB3 PRO A 18 -9.575 -7.203 -19.542 1.00 4.11 H new ATOM 0 HG2 PRO A 18 -7.242 -8.826 -20.539 1.00 54.04 H new ATOM 0 HG3 PRO A 18 -8.257 -7.703 -21.421 1.00 54.04 H new ATOM 0 HD2 PRO A 18 -5.794 -6.985 -20.510 1.00 21.21 H new ATOM 0 HD3 PRO A 18 -7.100 -5.823 -20.628 1.00 21.21 H new ATOM 207 N ASN A 19 -6.161 -8.974 -17.499 1.00 44.24 N ATOM 208 CA ASN A 19 -5.560 -10.116 -16.821 1.00 21.35 C ATOM 209 C ASN A 19 -5.853 -10.075 -15.324 1.00 24.22 C ATOM 210 O ASN A 19 -6.392 -9.093 -14.813 1.00 63.50 O ATOM 211 CB ASN A 19 -4.048 -10.139 -17.056 1.00 12.55 C ATOM 212 CG ASN A 19 -3.679 -9.774 -18.481 1.00 32.14 C ATOM 213 OD1 ASN A 19 -4.189 -10.361 -19.435 1.00 53.11 O ATOM 214 ND2 ASN A 19 -2.788 -8.801 -18.630 1.00 51.04 N ATOM 0 H ASN A 19 -5.515 -8.443 -18.083 1.00 44.24 H new ATOM 0 HA ASN A 19 -5.998 -11.024 -17.235 1.00 21.35 H new ATOM 0 HB2 ASN A 19 -3.566 -9.444 -16.369 1.00 12.55 H new ATOM 0 HB3 ASN A 19 -3.662 -11.132 -16.827 1.00 12.55 H new ATOM 0 HD21 ASN A 19 -2.500 -8.512 -19.565 1.00 51.04 H new ATOM 0 HD22 ASN A 19 -2.392 -8.342 -17.810 1.00 51.04 H new ATOM 221 N SER A 20 -5.493 -11.148 -14.626 1.00 42.13 N ATOM 222 CA SER A 20 -5.719 -11.236 -13.189 1.00 34.25 C ATOM 223 C SER A 20 -4.534 -11.898 -12.491 1.00 53.54 C ATOM 224 O SER A 20 -3.854 -12.747 -13.068 1.00 53.33 O ATOM 225 CB SER A 20 -6.999 -12.023 -12.900 1.00 33.10 C ATOM 226 OG SER A 20 -8.141 -11.188 -12.982 1.00 0.43 O ATOM 0 H SER A 20 -5.044 -11.968 -15.033 1.00 42.13 H new ATOM 0 HA SER A 20 -5.827 -10.223 -12.801 1.00 34.25 H new ATOM 0 HB2 SER A 20 -7.093 -12.844 -13.611 1.00 33.10 H new ATOM 0 HB3 SER A 20 -6.940 -12.467 -11.906 1.00 33.10 H new ATOM 0 HG SER A 20 -8.946 -11.715 -12.795 1.00 0.43 H new ATOM 232 N CYS A 21 -4.293 -11.502 -11.246 1.00 44.11 N ATOM 233 CA CYS A 21 -3.190 -12.054 -10.468 1.00 52.01 C ATOM 234 C CYS A 21 -3.683 -13.150 -9.528 1.00 34.11 C ATOM 235 O CYS A 21 -4.100 -12.875 -8.402 1.00 63.21 O ATOM 236 CB CYS A 21 -2.502 -10.949 -9.664 1.00 40.04 C ATOM 237 SG CYS A 21 -0.967 -11.477 -8.838 1.00 3.11 S ATOM 0 H CYS A 21 -4.847 -10.801 -10.754 1.00 44.11 H new ATOM 0 HA CYS A 21 -2.471 -12.490 -11.162 1.00 52.01 H new ATOM 0 HB2 CYS A 21 -2.276 -10.117 -10.330 1.00 40.04 H new ATOM 0 HB3 CYS A 21 -3.197 -10.575 -8.912 1.00 40.04 H new ATOM 0 HG CYS A 21 -0.458 -10.474 -8.186 1.00 3.11 H new ATOM 242 N ILE A 22 -3.633 -14.392 -9.998 1.00 40.10 N ATOM 243 CA ILE A 22 -4.073 -15.529 -9.199 1.00 41.03 C ATOM 244 C ILE A 22 -3.034 -16.645 -9.213 1.00 72.32 C ATOM 245 O ILE A 22 -2.236 -16.753 -10.144 1.00 44.50 O ATOM 246 CB ILE A 22 -5.416 -16.087 -9.706 1.00 12.43 C ATOM 247 CG1 ILE A 22 -6.383 -14.943 -10.018 1.00 40.41 C ATOM 248 CG2 ILE A 22 -6.019 -17.031 -8.677 1.00 14.03 C ATOM 249 CD1 ILE A 22 -6.852 -14.195 -8.790 1.00 4.15 C ATOM 0 H ILE A 22 -3.292 -14.636 -10.928 1.00 40.10 H new ATOM 0 HA ILE A 22 -4.201 -15.167 -8.179 1.00 41.03 H new ATOM 0 HB ILE A 22 -5.237 -16.647 -10.624 1.00 12.43 H new ATOM 0 HG12 ILE A 22 -5.897 -14.242 -10.696 1.00 40.41 H new ATOM 0 HG13 ILE A 22 -7.250 -15.344 -10.542 1.00 40.41 H new ATOM 0 HG21 ILE A 22 -6.968 -17.417 -9.050 1.00 14.03 H new ATOM 0 HG22 ILE A 22 -5.334 -17.860 -8.499 1.00 14.03 H new ATOM 0 HG23 ILE A 22 -6.188 -16.493 -7.744 1.00 14.03 H new ATOM 0 HD11 ILE A 22 -7.534 -13.399 -9.088 1.00 4.15 H new ATOM 0 HD12 ILE A 22 -7.367 -14.883 -8.120 1.00 4.15 H new ATOM 0 HD13 ILE A 22 -5.993 -13.764 -8.276 1.00 4.15 H new ATOM 261 N ASP A 23 -3.052 -17.475 -8.176 1.00 71.32 N ATOM 262 CA ASP A 23 -2.114 -18.586 -8.070 1.00 24.41 C ATOM 263 C ASP A 23 -0.673 -18.091 -8.153 1.00 52.02 C ATOM 264 O ASP A 23 0.235 -18.847 -8.494 1.00 24.32 O ATOM 265 CB ASP A 23 -2.378 -19.612 -9.173 1.00 22.40 C ATOM 266 CG ASP A 23 -1.727 -20.951 -8.886 1.00 63.25 C ATOM 267 OD1 ASP A 23 -1.867 -21.448 -7.749 1.00 62.32 O ATOM 268 OD2 ASP A 23 -1.078 -21.502 -9.800 1.00 23.43 O ATOM 0 H ASP A 23 -3.706 -17.399 -7.397 1.00 71.32 H new ATOM 0 HA ASP A 23 -2.261 -19.061 -7.100 1.00 24.41 H new ATOM 0 HB2 ASP A 23 -3.453 -19.751 -9.286 1.00 22.40 H new ATOM 0 HB3 ASP A 23 -2.005 -19.226 -10.121 1.00 22.40 H new ATOM 273 N GLY A 24 -0.473 -16.814 -7.841 1.00 24.24 N ATOM 274 CA GLY A 24 0.859 -16.239 -7.888 1.00 20.33 C ATOM 275 C GLY A 24 1.338 -16.001 -9.306 1.00 30.20 C ATOM 276 O GLY A 24 2.483 -15.605 -9.525 1.00 41.40 O ATOM 0 H GLY A 24 -1.209 -16.168 -7.557 1.00 24.24 H new ATOM 0 HA2 GLY A 24 0.863 -15.295 -7.343 1.00 20.33 H new ATOM 0 HA3 GLY A 24 1.557 -16.904 -7.379 1.00 20.33 H new ATOM 280 N THR A 25 0.460 -16.245 -10.274 1.00 62.23 N ATOM 281 CA THR A 25 0.800 -16.058 -11.679 1.00 42.11 C ATOM 282 C THR A 25 -0.184 -15.115 -12.362 1.00 72.40 C ATOM 283 O THR A 25 -1.214 -14.756 -11.790 1.00 41.13 O ATOM 284 CB THR A 25 0.819 -17.399 -12.436 1.00 72.23 C ATOM 285 OG1 THR A 25 1.398 -17.221 -13.734 1.00 23.44 O ATOM 286 CG2 THR A 25 -0.588 -17.961 -12.576 1.00 61.13 C ATOM 0 H THR A 25 -0.492 -16.573 -10.110 1.00 62.23 H new ATOM 0 HA THR A 25 1.798 -15.620 -11.707 1.00 42.11 H new ATOM 0 HB THR A 25 1.421 -18.105 -11.864 1.00 72.23 H new ATOM 0 HG1 THR A 25 1.408 -18.079 -14.208 1.00 23.44 H new ATOM 0 HG21 THR A 25 -0.550 -18.908 -13.114 1.00 61.13 H new ATOM 0 HG22 THR A 25 -1.015 -18.123 -11.586 1.00 61.13 H new ATOM 0 HG23 THR A 25 -1.208 -17.255 -13.128 1.00 61.13 H new ATOM 294 N CYS A 26 0.138 -14.718 -13.589 1.00 32.44 N ATOM 295 CA CYS A 26 -0.718 -13.817 -14.351 1.00 32.43 C ATOM 296 C CYS A 26 -1.722 -14.602 -15.191 1.00 13.44 C ATOM 297 O CYS A 26 -1.389 -15.112 -16.260 1.00 63.34 O ATOM 298 CB CYS A 26 0.128 -12.919 -15.255 1.00 22.12 C ATOM 299 SG CYS A 26 -0.710 -11.388 -15.776 1.00 5.44 S ATOM 0 H CYS A 26 0.986 -15.007 -14.077 1.00 32.44 H new ATOM 0 HA CYS A 26 -1.269 -13.195 -13.645 1.00 32.43 H new ATOM 0 HB2 CYS A 26 1.047 -12.657 -14.731 1.00 22.12 H new ATOM 0 HB3 CYS A 26 0.416 -13.483 -16.142 1.00 22.12 H new ATOM 304 N HIS A 27 -2.954 -14.693 -14.698 1.00 43.24 N ATOM 305 CA HIS A 27 -4.007 -15.414 -15.404 1.00 14.23 C ATOM 306 C HIS A 27 -4.591 -14.561 -16.526 1.00 75.42 C ATOM 307 O HIS A 27 -5.446 -13.706 -16.290 1.00 62.42 O ATOM 308 CB HIS A 27 -5.113 -15.824 -14.431 1.00 13.34 C ATOM 309 CG HIS A 27 -4.714 -16.929 -13.501 1.00 53.45 C ATOM 310 ND1 HIS A 27 -5.397 -18.124 -13.416 1.00 51.41 N ATOM 311 CD2 HIS A 27 -3.695 -17.015 -12.615 1.00 63.45 C ATOM 312 CE1 HIS A 27 -4.816 -18.897 -12.517 1.00 2.15 C ATOM 313 NE2 HIS A 27 -3.780 -18.248 -12.016 1.00 61.02 N ATOM 0 H HIS A 27 -3.247 -14.277 -13.814 1.00 43.24 H new ATOM 0 HA HIS A 27 -3.569 -16.310 -15.843 1.00 14.23 H new ATOM 0 HB2 HIS A 27 -5.409 -14.955 -13.843 1.00 13.34 H new ATOM 0 HB3 HIS A 27 -5.988 -16.137 -15.000 1.00 13.34 H new ATOM 0 HD1 HIS A 27 -6.222 -18.372 -13.962 1.00 51.41 H new ATOM 0 HD2 HIS A 27 -2.953 -16.256 -12.416 1.00 63.45 H new ATOM 0 HE1 HIS A 27 -5.134 -19.891 -12.239 1.00 2.15 H new ATOM 321 N HIS A 28 -4.125 -14.800 -17.748 1.00 4.42 N ATOM 322 CA HIS A 28 -4.601 -14.053 -18.907 1.00 62.41 C ATOM 323 C HIS A 28 -6.125 -14.076 -18.980 1.00 24.43 C ATOM 324 O HIS A 28 -6.777 -14.846 -18.275 1.00 4.22 O ATOM 325 CB HIS A 28 -4.009 -14.633 -20.192 1.00 24.41 C ATOM 326 CG HIS A 28 -4.087 -16.127 -20.266 1.00 62.33 C ATOM 327 ND1 HIS A 28 -3.112 -16.904 -20.856 1.00 42.53 N ATOM 328 CD2 HIS A 28 -5.031 -16.988 -19.819 1.00 11.30 C ATOM 329 CE1 HIS A 28 -3.454 -18.177 -20.770 1.00 42.43 C ATOM 330 NE2 HIS A 28 -4.614 -18.255 -20.145 1.00 14.04 N ATOM 0 H HIS A 28 -3.419 -15.505 -17.961 1.00 4.42 H new ATOM 0 HA HIS A 28 -4.275 -13.018 -18.800 1.00 62.41 H new ATOM 0 HB2 HIS A 28 -4.532 -14.207 -21.048 1.00 24.41 H new ATOM 0 HB3 HIS A 28 -2.966 -14.327 -20.272 1.00 24.41 H new ATOM 0 HD2 HIS A 28 -5.943 -16.727 -19.302 1.00 11.30 H new ATOM 0 HE1 HIS A 28 -2.882 -19.012 -21.147 1.00 42.43 H new ATOM 0 HE2 HIS A 28 -5.119 -19.117 -19.938 1.00 14.04 H new ATOM 338 N GLU A 29 -6.684 -13.228 -19.836 1.00 15.50 N ATOM 339 CA GLU A 29 -8.132 -13.150 -19.998 1.00 64.53 C ATOM 340 C GLU A 29 -8.500 -12.817 -21.441 1.00 73.41 C ATOM 341 O GLU A 29 -8.007 -11.844 -22.010 1.00 52.50 O ATOM 342 CB GLU A 29 -8.718 -12.098 -19.055 1.00 24.24 C ATOM 343 CG GLU A 29 -9.038 -12.634 -17.669 1.00 51.23 C ATOM 344 CD GLU A 29 -10.022 -13.787 -17.703 1.00 54.21 C ATOM 345 OE1 GLU A 29 -9.947 -14.656 -16.810 1.00 34.43 O ATOM 346 OE2 GLU A 29 -10.867 -13.820 -18.622 1.00 50.11 O ATOM 0 H GLU A 29 -6.158 -12.585 -20.428 1.00 15.50 H new ATOM 0 HA GLU A 29 -8.553 -14.124 -19.749 1.00 64.53 H new ATOM 0 HB2 GLU A 29 -8.013 -11.272 -18.962 1.00 24.24 H new ATOM 0 HB3 GLU A 29 -9.628 -11.692 -19.497 1.00 24.24 H new ATOM 0 HG2 GLU A 29 -8.116 -12.962 -17.188 1.00 51.23 H new ATOM 0 HG3 GLU A 29 -9.447 -11.830 -17.058 1.00 51.23 H new