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= -0.393 X(o=-0.39,f=-0.39) USER MOD Single : A 20 SER OG : rot 22:sc= 0.0127 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 27 HIS : no HE2:sc= -2.85 X(o=-2.9,f=-3.3) USER MOD Single : A 28 HIS : no HD1:sc= -0.886 K(o=-0.89,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 6.713 -10.911 -7.369 1.00 13.14 N ATOM 127 CA GLY A 12 7.693 -9.992 -7.919 1.00 35.45 C ATOM 128 C GLY A 12 7.289 -9.461 -9.279 1.00 52.53 C ATOM 129 O GLY A 12 8.089 -8.828 -9.967 1.00 63.25 O ATOM 0 HA2 GLY A 12 7.829 -9.157 -7.232 1.00 35.45 H new ATOM 0 HA3 GLY A 12 8.655 -10.498 -8.001 1.00 35.45 H new ATOM 133 N GLU A 13 6.044 -9.719 -9.669 1.00 2.34 N ATOM 134 CA GLU A 13 5.538 -9.263 -10.958 1.00 13.02 C ATOM 135 C GLU A 13 4.371 -8.297 -10.773 1.00 42.43 C ATOM 136 O GLU A 13 4.093 -7.846 -9.661 1.00 61.25 O ATOM 137 CB GLU A 13 5.096 -10.456 -11.808 1.00 62.10 C ATOM 138 CG GLU A 13 6.107 -11.590 -11.837 1.00 32.45 C ATOM 139 CD GLU A 13 5.616 -12.789 -12.625 1.00 21.33 C ATOM 140 OE1 GLU A 13 5.097 -13.738 -12.001 1.00 14.12 O ATOM 141 OE2 GLU A 13 5.752 -12.778 -13.866 1.00 72.12 O ATOM 0 H GLU A 13 5.368 -10.241 -9.111 1.00 2.34 H new ATOM 0 HA GLU A 13 6.344 -8.739 -11.471 1.00 13.02 H new ATOM 0 HB2 GLU A 13 4.149 -10.834 -11.423 1.00 62.10 H new ATOM 0 HB3 GLU A 13 4.913 -10.117 -12.828 1.00 62.10 H new ATOM 0 HG2 GLU A 13 7.039 -11.230 -12.273 1.00 32.45 H new ATOM 0 HG3 GLU A 13 6.331 -11.898 -10.816 1.00 32.45 H new ATOM 148 N CYS A 14 3.692 -7.982 -11.871 1.00 43.53 N ATOM 149 CA CYS A 14 2.557 -7.068 -11.833 1.00 74.21 C ATOM 150 C CYS A 14 1.542 -7.416 -12.918 1.00 60.25 C ATOM 151 O CYS A 14 1.801 -7.231 -14.108 1.00 54.31 O ATOM 152 CB CYS A 14 3.031 -5.624 -12.007 1.00 12.02 C ATOM 153 SG CYS A 14 1.963 -4.389 -11.199 1.00 51.44 S ATOM 0 H CYS A 14 3.908 -8.347 -12.799 1.00 43.53 H new ATOM 0 HA CYS A 14 2.074 -7.170 -10.861 1.00 74.21 H new ATOM 0 HB2 CYS A 14 4.041 -5.533 -11.606 1.00 12.02 H new ATOM 0 HB3 CYS A 14 3.089 -5.398 -13.072 1.00 12.02 H new ATOM 0 HG CYS A 14 2.447 -3.199 -11.400 1.00 51.44 H new ATOM 158 N CYS A 15 0.386 -7.921 -12.500 1.00 64.42 N ATOM 159 CA CYS A 15 -0.668 -8.296 -13.435 1.00 0.12 C ATOM 160 C CYS A 15 -1.744 -7.216 -13.502 1.00 42.24 C ATOM 161 O CYS A 15 -2.438 -6.952 -12.520 1.00 25.43 O ATOM 162 CB CYS A 15 -1.294 -9.630 -13.022 1.00 40.42 C ATOM 163 SG CYS A 15 -2.043 -10.557 -14.400 1.00 32.05 S ATOM 0 H CYS A 15 0.155 -8.080 -11.519 1.00 64.42 H new ATOM 0 HA CYS A 15 -0.222 -8.402 -14.424 1.00 0.12 H new ATOM 0 HB2 CYS A 15 -0.528 -10.249 -12.555 1.00 40.42 H new ATOM 0 HB3 CYS A 15 -2.057 -9.443 -12.267 1.00 40.42 H new ATOM 168 N CYS A 16 -1.877 -6.594 -14.669 1.00 10.41 N ATOM 169 CA CYS A 16 -2.867 -5.542 -14.867 1.00 33.04 C ATOM 170 C CYS A 16 -4.012 -6.032 -15.749 1.00 12.15 C ATOM 171 O CYS A 16 -3.831 -6.919 -16.582 1.00 4.31 O ATOM 172 CB CYS A 16 -2.215 -4.310 -15.497 1.00 3.03 C ATOM 173 SG CYS A 16 -0.663 -3.797 -14.692 1.00 13.45 S ATOM 0 H CYS A 16 -1.311 -6.801 -15.492 1.00 10.41 H new ATOM 0 HA CYS A 16 -3.272 -5.271 -13.892 1.00 33.04 H new ATOM 0 HB2 CYS A 16 -2.016 -4.515 -16.549 1.00 3.03 H new ATOM 0 HB3 CYS A 16 -2.921 -3.481 -15.462 1.00 3.03 H new ATOM 0 HG CYS A 16 -0.186 -2.749 -15.296 1.00 13.45 H new ATOM 178 N GLU A 17 -5.191 -5.447 -15.558 1.00 23.01 N ATOM 179 CA GLU A 17 -6.365 -5.825 -16.336 1.00 1.43 C ATOM 180 C GLU A 17 -6.077 -5.739 -17.832 1.00 22.51 C ATOM 181 O GLU A 17 -5.162 -5.045 -18.275 1.00 22.00 O ATOM 182 CB GLU A 17 -7.550 -4.924 -15.981 1.00 71.14 C ATOM 183 CG GLU A 17 -7.178 -3.458 -15.834 1.00 30.33 C ATOM 184 CD GLU A 17 -8.349 -2.530 -16.092 1.00 70.35 C ATOM 185 OE1 GLU A 17 -9.297 -2.529 -15.280 1.00 22.24 O ATOM 186 OE2 GLU A 17 -8.317 -1.805 -17.109 1.00 2.35 O ATOM 0 H GLU A 17 -5.358 -4.711 -14.872 1.00 23.01 H new ATOM 0 HA GLU A 17 -6.616 -6.857 -16.091 1.00 1.43 H new ATOM 0 HB2 GLU A 17 -8.313 -5.021 -16.753 1.00 71.14 H new ATOM 0 HB3 GLU A 17 -7.994 -5.273 -15.049 1.00 71.14 H new ATOM 0 HG2 GLU A 17 -6.796 -3.283 -14.828 1.00 30.33 H new ATOM 0 HG3 GLU A 17 -6.371 -3.220 -16.528 1.00 30.33 H new ATOM 193 N PRO A 18 -6.876 -6.463 -18.630 1.00 23.31 N ATOM 194 CA PRO A 18 -7.968 -7.294 -18.114 1.00 24.12 C ATOM 195 C PRO A 18 -7.458 -8.514 -17.353 1.00 53.23 C ATOM 196 O PRO A 18 -8.222 -9.193 -16.669 1.00 70.51 O ATOM 197 CB PRO A 18 -8.713 -7.726 -19.379 1.00 13.21 C ATOM 198 CG PRO A 18 -7.692 -7.661 -20.461 1.00 61.24 C ATOM 199 CD PRO A 18 -6.774 -6.527 -20.098 1.00 12.14 C ATOM 0 HA PRO A 18 -8.590 -6.753 -17.400 1.00 24.12 H new ATOM 0 HB2 PRO A 18 -9.117 -8.733 -19.276 1.00 13.21 H new ATOM 0 HB3 PRO A 18 -9.554 -7.065 -19.588 1.00 13.21 H new ATOM 0 HG2 PRO A 18 -7.142 -8.599 -20.535 1.00 61.24 H new ATOM 0 HG3 PRO A 18 -8.161 -7.489 -21.430 1.00 61.24 H new ATOM 0 HD2 PRO A 18 -5.751 -6.719 -20.422 1.00 12.14 H new ATOM 0 HD3 PRO A 18 -7.086 -5.592 -20.564 1.00 12.14 H new ATOM 207 N ASN A 19 -6.163 -8.785 -17.478 1.00 11.33 N ATOM 208 CA ASN A 19 -5.552 -9.923 -16.802 1.00 30.35 C ATOM 209 C ASN A 19 -5.875 -9.908 -15.311 1.00 34.14 C ATOM 210 O ASN A 19 -6.442 -8.943 -14.798 1.00 32.44 O ATOM 211 CB ASN A 19 -4.036 -9.911 -17.006 1.00 42.21 C ATOM 212 CG ASN A 19 -3.647 -9.537 -18.423 1.00 63.35 C ATOM 213 OD1 ASN A 19 -4.138 -10.122 -19.389 1.00 33.54 O ATOM 214 ND2 ASN A 19 -2.759 -8.558 -18.555 1.00 32.23 N ATOM 0 H ASN A 19 -5.517 -8.232 -18.041 1.00 11.33 H new ATOM 0 HA ASN A 19 -5.963 -10.834 -17.236 1.00 30.35 H new ATOM 0 HB2 ASN A 19 -3.584 -9.205 -16.310 1.00 42.21 H new ATOM 0 HB3 ASN A 19 -3.632 -10.895 -16.769 1.00 42.21 H new ATOM 0 HD21 ASN A 19 -2.459 -8.264 -19.484 1.00 32.23 H new ATOM 0 HD22 ASN A 19 -2.378 -8.100 -17.727 1.00 32.23 H new ATOM 221 N SER A 20 -5.510 -10.984 -14.621 1.00 13.15 N ATOM 222 CA SER A 20 -5.764 -11.096 -13.189 1.00 31.20 C ATOM 223 C SER A 20 -4.601 -11.788 -12.484 1.00 12.33 C ATOM 224 O SER A 20 -3.917 -12.629 -13.068 1.00 0.43 O ATOM 225 CB SER A 20 -7.060 -11.870 -12.938 1.00 40.24 C ATOM 226 OG SER A 20 -8.188 -11.017 -13.029 1.00 34.44 O ATOM 0 H SER A 20 -5.038 -11.790 -15.030 1.00 13.15 H new ATOM 0 HA SER A 20 -5.866 -10.089 -12.783 1.00 31.20 H new ATOM 0 HB2 SER A 20 -7.151 -12.678 -13.664 1.00 40.24 H new ATOM 0 HB3 SER A 20 -7.027 -12.331 -11.951 1.00 40.24 H new ATOM 0 HG SER A 20 -7.956 -10.223 -13.554 1.00 34.44 H new ATOM 232 N CYS A 21 -4.383 -11.427 -11.223 1.00 72.15 N ATOM 233 CA CYS A 21 -3.304 -12.011 -10.436 1.00 43.34 C ATOM 234 C CYS A 21 -3.831 -13.116 -9.525 1.00 43.34 C ATOM 235 O CYS A 21 -4.260 -12.855 -8.401 1.00 71.11 O ATOM 236 CB CYS A 21 -2.613 -10.932 -9.600 1.00 40.53 C ATOM 237 SG CYS A 21 -1.134 -11.514 -8.710 1.00 41.33 S ATOM 0 H CYS A 21 -4.940 -10.733 -10.725 1.00 72.15 H new ATOM 0 HA CYS A 21 -2.580 -12.447 -11.125 1.00 43.34 H new ATOM 0 HB2 CYS A 21 -2.329 -10.107 -10.254 1.00 40.53 H new ATOM 0 HB3 CYS A 21 -3.326 -10.535 -8.877 1.00 40.53 H new ATOM 0 HG CYS A 21 -0.619 -10.530 -8.034 1.00 41.33 H new ATOM 242 N ILE A 22 -3.794 -14.349 -10.019 1.00 14.13 N ATOM 243 CA ILE A 22 -4.267 -15.493 -9.249 1.00 63.21 C ATOM 244 C ILE A 22 -3.240 -16.620 -9.254 1.00 22.53 C ATOM 245 O ILE A 22 -2.421 -16.725 -10.168 1.00 13.35 O ATOM 246 CB ILE A 22 -5.602 -16.028 -9.798 1.00 73.42 C ATOM 247 CG1 ILE A 22 -6.553 -14.870 -10.106 1.00 40.25 C ATOM 248 CG2 ILE A 22 -6.236 -16.991 -8.805 1.00 0.43 C ATOM 249 CD1 ILE A 22 -7.052 -14.153 -8.872 1.00 2.44 C ATOM 0 H ILE A 22 -3.442 -14.581 -10.948 1.00 14.13 H new ATOM 0 HA ILE A 22 -4.418 -15.145 -8.227 1.00 63.21 H new ATOM 0 HB ILE A 22 -5.406 -16.569 -10.724 1.00 73.42 H new ATOM 0 HG12 ILE A 22 -6.044 -14.154 -10.751 1.00 40.25 H new ATOM 0 HG13 ILE A 22 -7.407 -15.251 -10.665 1.00 40.25 H new ATOM 0 HG21 ILE A 22 -7.179 -17.360 -9.208 1.00 0.43 H new ATOM 0 HG22 ILE A 22 -5.562 -17.830 -8.631 1.00 0.43 H new ATOM 0 HG23 ILE A 22 -6.421 -16.473 -7.864 1.00 0.43 H new ATOM 0 HD11 ILE A 22 -7.721 -13.344 -9.167 1.00 2.44 H new ATOM 0 HD12 ILE A 22 -7.590 -14.856 -8.236 1.00 2.44 H new ATOM 0 HD13 ILE A 22 -6.205 -13.741 -8.323 1.00 2.44 H new ATOM 261 N ASP A 23 -3.290 -17.463 -8.228 1.00 71.21 N ATOM 262 CA ASP A 23 -2.366 -18.586 -8.115 1.00 10.43 C ATOM 263 C ASP A 23 -0.919 -18.104 -8.154 1.00 20.31 C ATOM 264 O ASP A 23 -0.009 -18.867 -8.475 1.00 61.14 O ATOM 265 CB ASP A 23 -2.612 -19.592 -9.240 1.00 33.23 C ATOM 266 CG ASP A 23 -2.305 -21.016 -8.820 1.00 65.11 C ATOM 267 OD1 ASP A 23 -2.673 -21.394 -7.688 1.00 52.44 O ATOM 268 OD2 ASP A 23 -1.694 -21.753 -9.623 1.00 51.11 O ATOM 0 H ASP A 23 -3.960 -17.390 -7.463 1.00 71.21 H new ATOM 0 HA ASP A 23 -2.542 -19.075 -7.157 1.00 10.43 H new ATOM 0 HB2 ASP A 23 -3.652 -19.527 -9.561 1.00 33.23 H new ATOM 0 HB3 ASP A 23 -1.996 -19.329 -10.100 1.00 33.23 H new ATOM 273 N GLY A 24 -0.714 -16.832 -7.825 1.00 74.30 N ATOM 274 CA GLY A 24 0.624 -16.271 -7.830 1.00 53.32 C ATOM 275 C GLY A 24 1.133 -15.999 -9.232 1.00 22.42 C ATOM 276 O GLY A 24 2.277 -15.580 -9.415 1.00 74.34 O ATOM 0 H GLY A 24 -1.451 -16.180 -7.555 1.00 74.30 H new ATOM 0 HA2 GLY A 24 0.628 -15.343 -7.259 1.00 53.32 H new ATOM 0 HA3 GLY A 24 1.305 -16.958 -7.326 1.00 53.32 H new ATOM 280 N THR A 25 0.284 -16.240 -10.226 1.00 33.13 N ATOM 281 CA THR A 25 0.655 -16.022 -11.618 1.00 73.11 C ATOM 282 C THR A 25 -0.310 -15.058 -12.300 1.00 23.24 C ATOM 283 O THR A 25 -1.353 -14.712 -11.745 1.00 74.32 O ATOM 284 CB THR A 25 0.682 -17.345 -12.406 1.00 25.40 C ATOM 285 OG1 THR A 25 1.292 -17.141 -13.685 1.00 62.14 O ATOM 286 CG2 THR A 25 -0.724 -17.895 -12.591 1.00 10.32 C ATOM 0 H THR A 25 -0.666 -16.587 -10.092 1.00 33.13 H new ATOM 0 HA THR A 25 1.655 -15.589 -11.614 1.00 73.11 H new ATOM 0 HB THR A 25 1.265 -18.069 -11.837 1.00 25.40 H new ATOM 0 HG1 THR A 25 1.307 -17.987 -14.179 1.00 62.14 H new ATOM 0 HG21 THR A 25 -0.678 -18.829 -13.150 1.00 10.32 H new ATOM 0 HG22 THR A 25 -1.175 -18.078 -11.615 1.00 10.32 H new ATOM 0 HG23 THR A 25 -1.328 -17.173 -13.140 1.00 10.32 H new ATOM 294 N CYS A 26 0.045 -14.627 -13.506 1.00 22.54 N ATOM 295 CA CYS A 26 -0.789 -13.703 -14.264 1.00 61.11 C ATOM 296 C CYS A 26 -1.773 -14.461 -15.150 1.00 53.34 C ATOM 297 O CYS A 26 -1.414 -14.942 -16.226 1.00 12.24 O ATOM 298 CB CYS A 26 0.082 -12.783 -15.121 1.00 65.14 C ATOM 299 SG CYS A 26 -0.755 -11.259 -15.664 1.00 2.25 S ATOM 0 H CYS A 26 0.905 -14.903 -13.979 1.00 22.54 H new ATOM 0 HA CYS A 26 -1.356 -13.099 -13.556 1.00 61.11 H new ATOM 0 HB2 CYS A 26 0.973 -12.513 -14.555 1.00 65.14 H new ATOM 0 HB3 CYS A 26 0.418 -13.333 -16.000 1.00 65.14 H new ATOM 304 N HIS A 27 -3.017 -14.563 -14.692 1.00 2.44 N ATOM 305 CA HIS A 27 -4.054 -15.261 -15.443 1.00 0.22 C ATOM 306 C HIS A 27 -4.605 -14.377 -16.558 1.00 33.23 C ATOM 307 O HIS A 27 -5.447 -13.511 -16.318 1.00 51.33 O ATOM 308 CB HIS A 27 -5.186 -15.691 -14.510 1.00 75.21 C ATOM 309 CG HIS A 27 -4.813 -16.815 -13.593 1.00 3.31 C ATOM 310 ND1 HIS A 27 -5.498 -18.011 -13.550 1.00 1.44 N ATOM 311 CD2 HIS A 27 -3.817 -16.920 -12.682 1.00 11.01 C ATOM 312 CE1 HIS A 27 -4.941 -18.802 -12.650 1.00 70.14 C ATOM 313 NE2 HIS A 27 -3.919 -18.164 -12.110 1.00 24.22 N ATOM 0 H HIS A 27 -3.331 -14.171 -13.804 1.00 2.44 H new ATOM 0 HA HIS A 27 -3.608 -16.148 -15.894 1.00 0.22 H new ATOM 0 HB2 HIS A 27 -5.499 -14.834 -13.913 1.00 75.21 H new ATOM 0 HB3 HIS A 27 -6.045 -15.992 -15.109 1.00 75.21 H new ATOM 0 HD1 HIS A 27 -6.308 -18.248 -14.123 1.00 1.44 H new ATOM 0 HD2 HIS A 27 -3.080 -16.166 -12.449 1.00 11.01 H new ATOM 0 HE1 HIS A 27 -5.266 -19.801 -12.399 1.00 70.14 H new ATOM 321 N HIS A 28 -4.125 -14.602 -17.777 1.00 3.44 N ATOM 322 CA HIS A 28 -4.570 -13.825 -18.929 1.00 24.53 C ATOM 323 C HIS A 28 -6.090 -13.853 -19.048 1.00 14.02 C ATOM 324 O HIS A 28 -6.760 -14.637 -18.376 1.00 52.13 O ATOM 325 CB HIS A 28 -3.936 -14.367 -20.210 1.00 71.15 C ATOM 326 CG HIS A 28 -4.323 -15.781 -20.519 1.00 2.23 C ATOM 327 ND1 HIS A 28 -3.949 -16.428 -21.678 1.00 2.25 N ATOM 328 CD2 HIS A 28 -5.054 -16.673 -19.810 1.00 64.34 C ATOM 329 CE1 HIS A 28 -4.434 -17.656 -21.670 1.00 33.45 C ATOM 330 NE2 HIS A 28 -5.108 -17.831 -20.547 1.00 53.21 N ATOM 0 H HIS A 28 -3.429 -15.315 -17.993 1.00 3.44 H new ATOM 0 HA HIS A 28 -4.254 -12.792 -18.785 1.00 24.53 H new ATOM 0 HB2 HIS A 28 -4.224 -13.729 -21.046 1.00 71.15 H new ATOM 0 HB3 HIS A 28 -2.851 -14.307 -20.122 1.00 71.15 H new ATOM 0 HD2 HIS A 28 -5.510 -16.505 -18.845 1.00 64.34 H new ATOM 0 HE1 HIS A 28 -4.302 -18.392 -22.449 1.00 33.45 H new ATOM 0 HE2 HIS A 28 -5.590 -18.687 -20.272 1.00 53.21 H new ATOM 338 N GLU A 29 -6.628 -12.991 -19.906 1.00 22.51 N ATOM 339 CA GLU A 29 -8.070 -12.917 -20.111 1.00 24.03 C ATOM 340 C GLU A 29 -8.398 -12.645 -21.576 1.00 3.41 C ATOM 341 O GLU A 29 -8.008 -11.617 -22.130 1.00 2.34 O ATOM 342 CB GLU A 29 -8.677 -11.824 -19.229 1.00 5.31 C ATOM 343 CG GLU A 29 -8.848 -12.238 -17.777 1.00 44.30 C ATOM 344 CD GLU A 29 -10.024 -11.552 -17.109 1.00 44.44 C ATOM 345 OE1 GLU A 29 -10.383 -11.952 -15.983 1.00 34.02 O ATOM 346 OE2 GLU A 29 -10.584 -10.614 -17.714 1.00 41.44 O ATOM 0 H GLU A 29 -6.087 -12.335 -20.470 1.00 22.51 H new ATOM 0 HA GLU A 29 -8.501 -13.879 -19.833 1.00 24.03 H new ATOM 0 HB2 GLU A 29 -8.042 -10.939 -19.273 1.00 5.31 H new ATOM 0 HB3 GLU A 29 -9.648 -11.540 -19.634 1.00 5.31 H new ATOM 0 HG2 GLU A 29 -8.985 -13.318 -17.725 1.00 44.30 H new ATOM 0 HG3 GLU A 29 -7.936 -12.005 -17.227 1.00 44.30 H new