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= -0.326 X(o=-0.33,f=-0.39) USER MOD Single : A 20 SER OG : rot 18:sc= 0.00151 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 27 HIS : no HE2:sc= -2.82 K(o=-2.8,f=-3.6) USER MOD Single : A 28 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 7.408 -10.562 -7.848 1.00 3.42 N ATOM 127 CA GLY A 12 8.334 -9.649 -8.494 1.00 32.51 C ATOM 128 C GLY A 12 7.828 -9.167 -9.839 1.00 2.31 C ATOM 129 O GLY A 12 8.585 -8.599 -10.625 1.00 51.55 O ATOM 0 HA2 GLY A 12 8.506 -8.790 -7.845 1.00 32.51 H new ATOM 0 HA3 GLY A 12 9.295 -10.145 -8.627 1.00 32.51 H new ATOM 133 N GLU A 13 6.546 -9.395 -10.104 1.00 14.20 N ATOM 134 CA GLU A 13 5.941 -8.981 -11.365 1.00 5.31 C ATOM 135 C GLU A 13 4.675 -8.165 -11.120 1.00 23.15 C ATOM 136 O GLU A 13 4.384 -7.775 -9.989 1.00 11.34 O ATOM 137 CB GLU A 13 5.615 -10.203 -12.225 1.00 61.23 C ATOM 138 CG GLU A 13 6.729 -11.235 -12.264 1.00 25.42 C ATOM 139 CD GLU A 13 6.789 -11.981 -13.583 1.00 41.41 C ATOM 140 OE1 GLU A 13 6.493 -11.364 -14.627 1.00 52.35 O ATOM 141 OE2 GLU A 13 7.133 -13.181 -13.571 1.00 33.35 O ATOM 0 H GLU A 13 5.906 -9.864 -9.463 1.00 14.20 H new ATOM 0 HA GLU A 13 6.659 -8.354 -11.894 1.00 5.31 H new ATOM 0 HB2 GLU A 13 4.709 -10.674 -11.844 1.00 61.23 H new ATOM 0 HB3 GLU A 13 5.400 -9.874 -13.242 1.00 61.23 H new ATOM 0 HG2 GLU A 13 7.684 -10.740 -12.087 1.00 25.42 H new ATOM 0 HG3 GLU A 13 6.586 -11.949 -11.453 1.00 25.42 H new ATOM 148 N CYS A 14 3.926 -7.911 -12.187 1.00 43.23 N ATOM 149 CA CYS A 14 2.692 -7.141 -12.090 1.00 70.24 C ATOM 150 C CYS A 14 1.657 -7.646 -13.092 1.00 15.55 C ATOM 151 O CYS A 14 1.944 -7.788 -14.280 1.00 51.14 O ATOM 152 CB CYS A 14 2.972 -5.657 -12.333 1.00 55.34 C ATOM 153 SG CYS A 14 1.812 -4.534 -11.489 1.00 54.13 S ATOM 0 H CYS A 14 4.152 -8.227 -13.130 1.00 43.23 H new ATOM 0 HA CYS A 14 2.291 -7.268 -11.084 1.00 70.24 H new ATOM 0 HB2 CYS A 14 3.986 -5.431 -12.002 1.00 55.34 H new ATOM 0 HB3 CYS A 14 2.935 -5.462 -13.405 1.00 55.34 H new ATOM 0 HG CYS A 14 2.131 -3.302 -11.753 1.00 54.13 H new ATOM 158 N CYS A 15 0.451 -7.914 -12.602 1.00 54.03 N ATOM 159 CA CYS A 15 -0.629 -8.402 -13.452 1.00 64.51 C ATOM 160 C CYS A 15 -1.773 -7.394 -13.512 1.00 23.52 C ATOM 161 O CYS A 15 -2.458 -7.156 -12.517 1.00 24.24 O ATOM 162 CB CYS A 15 -1.145 -9.746 -12.934 1.00 61.55 C ATOM 163 SG CYS A 15 -1.996 -10.751 -14.194 1.00 14.45 S ATOM 0 H CYS A 15 0.197 -7.801 -11.621 1.00 54.03 H new ATOM 0 HA CYS A 15 -0.233 -8.535 -14.459 1.00 64.51 H new ATOM 0 HB2 CYS A 15 -0.306 -10.316 -12.536 1.00 61.55 H new ATOM 0 HB3 CYS A 15 -1.830 -9.565 -12.105 1.00 61.55 H new ATOM 168 N CYS A 16 -1.974 -6.805 -14.686 1.00 20.33 N ATOM 169 CA CYS A 16 -3.034 -5.823 -14.877 1.00 51.00 C ATOM 170 C CYS A 16 -4.221 -6.439 -15.612 1.00 64.45 C ATOM 171 O CYS A 16 -4.065 -7.401 -16.365 1.00 13.25 O ATOM 172 CB CYS A 16 -2.506 -4.618 -15.658 1.00 13.32 C ATOM 173 SG CYS A 16 -0.964 -3.916 -14.989 1.00 13.44 S ATOM 0 H CYS A 16 -1.416 -6.991 -15.520 1.00 20.33 H new ATOM 0 HA CYS A 16 -3.370 -5.492 -13.894 1.00 51.00 H new ATOM 0 HB2 CYS A 16 -2.338 -4.915 -16.693 1.00 13.32 H new ATOM 0 HB3 CYS A 16 -3.271 -3.842 -15.669 1.00 13.32 H new ATOM 0 HG CYS A 16 -0.596 -2.904 -15.717 1.00 13.44 H new ATOM 178 N GLU A 17 -5.405 -5.878 -15.389 1.00 62.00 N ATOM 179 CA GLU A 17 -6.617 -6.373 -16.030 1.00 72.12 C ATOM 180 C GLU A 17 -6.473 -6.362 -17.549 1.00 41.13 C ATOM 181 O GLU A 17 -5.621 -5.674 -18.112 1.00 63.21 O ATOM 182 CB GLU A 17 -7.822 -5.527 -15.615 1.00 54.41 C ATOM 183 CG GLU A 17 -8.607 -6.113 -14.454 1.00 11.03 C ATOM 184 CD GLU A 17 -10.057 -6.383 -14.806 1.00 61.24 C ATOM 185 OE1 GLU A 17 -10.517 -7.524 -14.589 1.00 40.22 O ATOM 186 OE2 GLU A 17 -10.731 -5.455 -15.300 1.00 30.05 O ATOM 0 H GLU A 17 -5.551 -5.081 -14.770 1.00 62.00 H new ATOM 0 HA GLU A 17 -6.775 -7.401 -15.705 1.00 72.12 H new ATOM 0 HB2 GLU A 17 -7.478 -4.529 -15.343 1.00 54.41 H new ATOM 0 HB3 GLU A 17 -8.487 -5.413 -16.471 1.00 54.41 H new ATOM 0 HG2 GLU A 17 -8.136 -7.042 -14.134 1.00 11.03 H new ATOM 0 HG3 GLU A 17 -8.564 -5.427 -13.608 1.00 11.03 H new ATOM 193 N PRO A 18 -7.325 -7.143 -18.230 1.00 12.50 N ATOM 194 CA PRO A 18 -8.343 -7.966 -17.571 1.00 12.12 C ATOM 195 C PRO A 18 -7.735 -9.133 -16.801 1.00 33.31 C ATOM 196 O PRO A 18 -8.419 -9.801 -16.026 1.00 62.12 O ATOM 197 CB PRO A 18 -9.194 -8.479 -18.736 1.00 4.42 C ATOM 198 CG PRO A 18 -8.280 -8.452 -19.912 1.00 51.53 C ATOM 199 CD PRO A 18 -7.360 -7.282 -19.695 1.00 52.15 C ATOM 0 HA PRO A 18 -8.908 -7.400 -16.830 1.00 12.12 H new ATOM 0 HB2 PRO A 18 -9.562 -9.487 -18.544 1.00 4.42 H new ATOM 0 HB3 PRO A 18 -10.067 -7.846 -18.898 1.00 4.42 H new ATOM 0 HG2 PRO A 18 -7.717 -9.382 -19.990 1.00 51.53 H new ATOM 0 HG3 PRO A 18 -8.841 -8.340 -20.840 1.00 51.53 H new ATOM 0 HD2 PRO A 18 -6.368 -7.470 -20.105 1.00 52.15 H new ATOM 0 HD3 PRO A 18 -7.738 -6.379 -20.175 1.00 52.15 H new ATOM 207 N ASN A 19 -6.446 -9.373 -17.019 1.00 74.24 N ATOM 208 CA ASN A 19 -5.746 -10.461 -16.346 1.00 14.25 C ATOM 209 C ASN A 19 -5.951 -10.386 -14.835 1.00 60.25 C ATOM 210 O ASN A 19 -6.509 -9.417 -14.321 1.00 51.15 O ATOM 211 CB ASN A 19 -4.252 -10.413 -16.672 1.00 74.21 C ATOM 212 CG ASN A 19 -3.989 -10.078 -18.128 1.00 31.45 C ATOM 213 OD1 ASN A 19 -4.521 -10.724 -19.031 1.00 22.44 O ATOM 214 ND2 ASN A 19 -3.164 -9.064 -18.361 1.00 74.12 N ATOM 0 H ASN A 19 -5.865 -8.829 -17.657 1.00 74.24 H new ATOM 0 HA ASN A 19 -6.159 -11.404 -16.705 1.00 14.25 H new ATOM 0 HB2 ASN A 19 -3.768 -9.670 -16.038 1.00 74.21 H new ATOM 0 HB3 ASN A 19 -3.800 -11.376 -16.436 1.00 74.21 H new ATOM 0 HD21 ASN A 19 -2.948 -8.792 -19.320 1.00 74.12 H new ATOM 0 HD22 ASN A 19 -2.746 -8.557 -17.581 1.00 74.12 H new ATOM 221 N SER A 20 -5.495 -11.416 -14.130 1.00 64.44 N ATOM 222 CA SER A 20 -5.630 -11.470 -12.679 1.00 50.44 C ATOM 223 C SER A 20 -4.378 -12.060 -12.038 1.00 61.12 C ATOM 224 O SER A 20 -3.697 -12.897 -12.633 1.00 13.34 O ATOM 225 CB SER A 20 -6.856 -12.299 -12.291 1.00 5.25 C ATOM 226 OG SER A 20 -8.035 -11.514 -12.327 1.00 2.24 O ATOM 0 H SER A 20 -5.029 -12.225 -14.540 1.00 64.44 H new ATOM 0 HA SER A 20 -5.758 -10.452 -12.312 1.00 50.44 H new ATOM 0 HB2 SER A 20 -6.957 -13.144 -12.972 1.00 5.25 H new ATOM 0 HB3 SER A 20 -6.719 -12.710 -11.291 1.00 5.25 H new ATOM 0 HG SER A 20 -7.874 -10.706 -12.858 1.00 2.24 H new ATOM 232 N CYS A 21 -4.080 -11.619 -10.821 1.00 1.51 N ATOM 233 CA CYS A 21 -2.910 -12.101 -10.097 1.00 31.20 C ATOM 234 C CYS A 21 -3.299 -13.186 -9.097 1.00 21.13 C ATOM 235 O CYS A 21 -3.654 -12.893 -7.955 1.00 25.15 O ATOM 236 CB CYS A 21 -2.221 -10.945 -9.370 1.00 14.34 C ATOM 237 SG CYS A 21 -0.596 -11.371 -8.667 1.00 21.24 S ATOM 0 H CYS A 21 -4.633 -10.928 -10.315 1.00 1.51 H new ATOM 0 HA CYS A 21 -2.217 -12.530 -10.821 1.00 31.20 H new ATOM 0 HB2 CYS A 21 -2.098 -10.115 -10.065 1.00 14.34 H new ATOM 0 HB3 CYS A 21 -2.871 -10.595 -8.568 1.00 14.34 H new ATOM 0 HG CYS A 21 -0.093 -10.329 -8.075 1.00 21.24 H new ATOM 242 N ILE A 22 -3.229 -14.439 -9.534 1.00 53.33 N ATOM 243 CA ILE A 22 -3.572 -15.567 -8.677 1.00 54.15 C ATOM 244 C ILE A 22 -2.488 -16.638 -8.719 1.00 73.41 C ATOM 245 O ILE A 22 -1.743 -16.744 -9.693 1.00 63.20 O ATOM 246 CB ILE A 22 -4.917 -16.197 -9.087 1.00 41.42 C ATOM 247 CG1 ILE A 22 -5.951 -15.105 -9.371 1.00 42.00 C ATOM 248 CG2 ILE A 22 -5.415 -17.136 -7.999 1.00 53.21 C ATOM 249 CD1 ILE A 22 -6.381 -14.345 -8.136 1.00 40.52 C ATOM 0 H ILE A 22 -2.938 -14.698 -10.476 1.00 53.33 H new ATOM 0 HA ILE A 22 -3.657 -15.178 -7.662 1.00 54.15 H new ATOM 0 HB ILE A 22 -4.768 -16.776 -9.999 1.00 41.42 H new ATOM 0 HG12 ILE A 22 -5.537 -14.403 -10.094 1.00 42.00 H new ATOM 0 HG13 ILE A 22 -6.828 -15.558 -9.833 1.00 42.00 H new ATOM 0 HG21 ILE A 22 -6.366 -17.573 -8.303 1.00 53.21 H new ATOM 0 HG22 ILE A 22 -4.685 -17.930 -7.841 1.00 53.21 H new ATOM 0 HG23 ILE A 22 -5.552 -16.579 -7.072 1.00 53.21 H new ATOM 0 HD11 ILE A 22 -7.114 -13.587 -8.412 1.00 40.52 H new ATOM 0 HD12 ILE A 22 -6.825 -15.036 -7.420 1.00 40.52 H new ATOM 0 HD13 ILE A 22 -5.514 -13.863 -7.685 1.00 40.52 H new ATOM 261 N ASP A 23 -2.408 -17.432 -7.657 1.00 22.11 N ATOM 262 CA ASP A 23 -1.417 -18.498 -7.573 1.00 24.55 C ATOM 263 C ASP A 23 -0.007 -17.946 -7.757 1.00 3.24 C ATOM 264 O ASP A 23 0.914 -18.675 -8.124 1.00 53.30 O ATOM 265 CB ASP A 23 -1.699 -19.571 -8.626 1.00 51.20 C ATOM 266 CG ASP A 23 -1.116 -20.919 -8.251 1.00 3.22 C ATOM 267 OD1 ASP A 23 -1.862 -21.756 -7.702 1.00 52.11 O ATOM 268 OD2 ASP A 23 0.088 -21.137 -8.505 1.00 53.41 O ATOM 0 H ASP A 23 -3.017 -17.357 -6.843 1.00 22.11 H new ATOM 0 HA ASP A 23 -1.486 -18.946 -6.582 1.00 24.55 H new ATOM 0 HB2 ASP A 23 -2.776 -19.669 -8.761 1.00 51.20 H new ATOM 0 HB3 ASP A 23 -1.286 -19.254 -9.583 1.00 51.20 H new ATOM 273 N GLY A 24 0.154 -16.651 -7.500 1.00 24.25 N ATOM 274 CA GLY A 24 1.454 -16.022 -7.644 1.00 24.43 C ATOM 275 C GLY A 24 1.835 -15.805 -9.095 1.00 3.44 C ATOM 276 O GLY A 24 2.945 -15.362 -9.394 1.00 52.20 O ATOM 0 H GLY A 24 -0.593 -16.027 -7.195 1.00 24.25 H new ATOM 0 HA2 GLY A 24 1.450 -15.063 -7.125 1.00 24.43 H new ATOM 0 HA3 GLY A 24 2.210 -16.642 -7.162 1.00 24.43 H new ATOM 280 N THR A 25 0.914 -16.118 -10.000 1.00 51.04 N ATOM 281 CA THR A 25 1.160 -15.957 -11.428 1.00 14.11 C ATOM 282 C THR A 25 0.091 -15.084 -12.075 1.00 15.44 C ATOM 283 O THR A 25 -0.925 -14.767 -11.455 1.00 54.31 O ATOM 284 CB THR A 25 1.199 -17.318 -12.148 1.00 44.11 C ATOM 285 OG1 THR A 25 1.688 -17.151 -13.484 1.00 22.23 O ATOM 286 CG2 THR A 25 -0.183 -17.952 -12.184 1.00 1.10 C ATOM 0 H THR A 25 -0.010 -16.485 -9.770 1.00 51.04 H new ATOM 0 HA THR A 25 2.131 -15.473 -11.529 1.00 14.11 H new ATOM 0 HB THR A 25 1.869 -17.977 -11.596 1.00 44.11 H new ATOM 0 HG1 THR A 25 1.712 -18.021 -13.935 1.00 22.23 H new ATOM 0 HG21 THR A 25 -0.130 -18.912 -12.697 1.00 1.10 H new ATOM 0 HG22 THR A 25 -0.540 -18.105 -11.165 1.00 1.10 H new ATOM 0 HG23 THR A 25 -0.871 -17.294 -12.715 1.00 1.10 H new ATOM 294 N CYS A 26 0.325 -14.698 -13.324 1.00 51.43 N ATOM 295 CA CYS A 26 -0.618 -13.861 -14.056 1.00 50.43 C ATOM 296 C CYS A 26 -1.628 -14.716 -14.816 1.00 13.32 C ATOM 297 O CYS A 26 -1.332 -15.238 -15.891 1.00 32.00 O ATOM 298 CB CYS A 26 0.128 -12.947 -15.031 1.00 23.23 C ATOM 299 SG CYS A 26 -0.816 -11.476 -15.543 1.00 35.40 S ATOM 0 H CYS A 26 1.161 -14.952 -13.851 1.00 51.43 H new ATOM 0 HA CYS A 26 -1.157 -13.248 -13.334 1.00 50.43 H new ATOM 0 HB2 CYS A 26 1.060 -12.624 -14.568 1.00 23.23 H new ATOM 0 HB3 CYS A 26 0.395 -13.521 -15.918 1.00 23.23 H new ATOM 304 N HIS A 27 -2.823 -14.854 -14.249 1.00 42.12 N ATOM 305 CA HIS A 27 -3.878 -15.645 -14.873 1.00 1.32 C ATOM 306 C HIS A 27 -4.566 -14.854 -15.982 1.00 31.24 C ATOM 307 O HIS A 27 -5.432 -14.020 -15.717 1.00 53.33 O ATOM 308 CB HIS A 27 -4.905 -16.079 -13.827 1.00 12.42 C ATOM 309 CG HIS A 27 -4.400 -17.135 -12.893 1.00 61.34 C ATOM 310 ND1 HIS A 27 -5.017 -18.358 -12.736 1.00 72.20 N ATOM 311 CD2 HIS A 27 -3.328 -17.147 -12.067 1.00 31.33 C ATOM 312 CE1 HIS A 27 -4.348 -19.076 -11.852 1.00 31.13 C ATOM 313 NE2 HIS A 27 -3.318 -18.364 -11.431 1.00 32.34 N ATOM 0 H HIS A 27 -3.084 -14.429 -13.360 1.00 42.12 H new ATOM 0 HA HIS A 27 -3.422 -16.532 -15.313 1.00 1.32 H new ATOM 0 HB2 HIS A 27 -5.210 -15.208 -13.247 1.00 12.42 H new ATOM 0 HB3 HIS A 27 -5.794 -16.451 -14.336 1.00 12.42 H new ATOM 0 HD1 HIS A 27 -5.859 -18.661 -13.226 1.00 72.20 H new ATOM 0 HD2 HIS A 27 -2.614 -16.348 -11.933 1.00 31.33 H new ATOM 0 HE1 HIS A 27 -4.600 -20.075 -11.528 1.00 31.13 H new ATOM 321 N HIS A 28 -4.174 -15.122 -17.223 1.00 55.23 N ATOM 322 CA HIS A 28 -4.754 -14.435 -18.372 1.00 63.14 C ATOM 323 C HIS A 28 -6.276 -14.540 -18.357 1.00 62.05 C ATOM 324 O HIS A 28 -6.844 -15.349 -17.625 1.00 23.21 O ATOM 325 CB HIS A 28 -4.203 -15.020 -19.673 1.00 53.15 C ATOM 326 CG HIS A 28 -4.214 -16.517 -19.709 1.00 24.24 C ATOM 327 ND1 HIS A 28 -3.181 -17.265 -20.234 1.00 51.35 N ATOM 328 CD2 HIS A 28 -5.138 -17.407 -19.277 1.00 53.44 C ATOM 329 CE1 HIS A 28 -3.471 -18.549 -20.127 1.00 30.11 C ATOM 330 NE2 HIS A 28 -4.653 -18.662 -19.549 1.00 33.30 N ATOM 0 H HIS A 28 -3.458 -15.809 -17.459 1.00 55.23 H new ATOM 0 HA HIS A 28 -4.480 -13.382 -18.311 1.00 63.14 H new ATOM 0 HB2 HIS A 28 -4.790 -14.640 -20.509 1.00 53.15 H new ATOM 0 HB3 HIS A 28 -3.181 -14.669 -19.815 1.00 53.15 H new ATOM 0 HD2 HIS A 28 -6.081 -17.173 -18.806 1.00 53.44 H new ATOM 0 HE1 HIS A 28 -2.848 -19.367 -20.456 1.00 30.11 H new ATOM 0 HE2 HIS A 28 -5.128 -19.540 -19.339 1.00 33.30 H new ATOM 338 N GLU A 29 -6.929 -13.716 -19.171 1.00 11.24 N ATOM 339 CA GLU A 29 -8.385 -13.716 -19.249 1.00 12.15 C ATOM 340 C GLU A 29 -8.853 -13.608 -20.697 1.00 45.41 C ATOM 341 O GLU A 29 -8.110 -13.153 -21.568 1.00 14.14 O ATOM 342 CB GLU A 29 -8.962 -12.561 -18.427 1.00 51.02 C ATOM 343 CG GLU A 29 -9.137 -12.890 -16.954 1.00 52.41 C ATOM 344 CD GLU A 29 -10.216 -12.053 -16.294 1.00 72.21 C ATOM 345 OE1 GLU A 29 -10.407 -12.193 -15.068 1.00 32.03 O ATOM 346 OE2 GLU A 29 -10.869 -11.260 -17.003 1.00 55.31 O ATOM 0 H GLU A 29 -6.473 -13.041 -19.785 1.00 11.24 H new ATOM 0 HA GLU A 29 -8.745 -14.660 -18.839 1.00 12.15 H new ATOM 0 HB2 GLU A 29 -8.306 -11.696 -18.522 1.00 51.02 H new ATOM 0 HB3 GLU A 29 -9.928 -12.276 -18.844 1.00 51.02 H new ATOM 0 HG2 GLU A 29 -9.386 -13.946 -16.848 1.00 52.41 H new ATOM 0 HG3 GLU A 29 -8.191 -12.732 -16.435 1.00 52.41 H new