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= -0.358 X(o=-0.36,f=-0.42) USER MOD Single : A 20 SER OG : rot 21:sc= 0.00605 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 27 HIS : no HE2:sc= -2.8 K(o=-2.8,f=-3.4) USER MOD Single : A 28 HIS : no HD1:sc= -0.537 X(o=-0.54,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 6.702 -11.330 -7.319 1.00 0.43 N ATOM 127 CA GLY A 12 7.718 -10.409 -7.793 1.00 44.05 C ATOM 128 C GLY A 12 7.366 -9.799 -9.136 1.00 4.54 C ATOM 129 O GLY A 12 8.206 -9.166 -9.776 1.00 32.23 O ATOM 0 HA2 GLY A 12 7.853 -9.613 -7.060 1.00 44.05 H new ATOM 0 HA3 GLY A 12 8.670 -10.933 -7.874 1.00 44.05 H new ATOM 133 N GLU A 13 6.122 -9.990 -9.563 1.00 2.41 N ATOM 134 CA GLU A 13 5.663 -9.455 -10.839 1.00 50.53 C ATOM 135 C GLU A 13 4.513 -8.473 -10.635 1.00 53.44 C ATOM 136 O GLU A 13 4.213 -8.075 -9.509 1.00 71.21 O ATOM 137 CB GLU A 13 5.221 -10.590 -11.764 1.00 75.31 C ATOM 138 CG GLU A 13 6.210 -11.742 -11.830 1.00 52.33 C ATOM 139 CD GLU A 13 7.505 -11.359 -12.519 1.00 5.23 C ATOM 140 OE1 GLU A 13 7.874 -12.031 -13.504 1.00 62.53 O ATOM 141 OE2 GLU A 13 8.151 -10.387 -12.072 1.00 74.52 O ATOM 0 H GLU A 13 5.415 -10.511 -9.044 1.00 2.41 H new ATOM 0 HA GLU A 13 6.495 -8.923 -11.301 1.00 50.53 H new ATOM 0 HB2 GLU A 13 4.257 -10.969 -11.425 1.00 75.31 H new ATOM 0 HB3 GLU A 13 5.072 -10.192 -12.768 1.00 75.31 H new ATOM 0 HG2 GLU A 13 6.429 -12.087 -10.819 1.00 52.33 H new ATOM 0 HG3 GLU A 13 5.754 -12.578 -12.360 1.00 52.33 H new ATOM 148 N CYS A 14 3.872 -8.085 -11.733 1.00 42.31 N ATOM 149 CA CYS A 14 2.756 -7.149 -11.677 1.00 52.12 C ATOM 150 C CYS A 14 1.761 -7.421 -12.802 1.00 41.01 C ATOM 151 O CYS A 14 2.024 -7.116 -13.966 1.00 1.13 O ATOM 152 CB CYS A 14 3.265 -5.709 -11.769 1.00 31.00 C ATOM 153 SG CYS A 14 2.214 -4.493 -10.912 1.00 1.32 S ATOM 0 H CYS A 14 4.107 -8.405 -12.673 1.00 42.31 H new ATOM 0 HA CYS A 14 2.247 -7.287 -10.723 1.00 52.12 H new ATOM 0 HB2 CYS A 14 4.271 -5.663 -11.351 1.00 31.00 H new ATOM 0 HB3 CYS A 14 3.344 -5.429 -12.820 1.00 31.00 H new ATOM 0 HG CYS A 14 2.727 -3.306 -11.044 1.00 1.32 H new ATOM 158 N CYS A 15 0.617 -7.997 -12.447 1.00 4.44 N ATOM 159 CA CYS A 15 -0.417 -8.311 -13.424 1.00 55.52 C ATOM 160 C CYS A 15 -1.475 -7.211 -13.469 1.00 63.12 C ATOM 161 O CYS A 15 -2.229 -7.020 -12.515 1.00 3.24 O ATOM 162 CB CYS A 15 -1.074 -9.651 -13.090 1.00 32.40 C ATOM 163 SG CYS A 15 -1.892 -10.452 -14.507 1.00 32.30 S ATOM 0 H CYS A 15 0.383 -8.256 -11.488 1.00 4.44 H new ATOM 0 HA CYS A 15 0.054 -8.379 -14.405 1.00 55.52 H new ATOM 0 HB2 CYS A 15 -0.316 -10.326 -12.693 1.00 32.40 H new ATOM 0 HB3 CYS A 15 -1.809 -9.496 -12.300 1.00 32.40 H new ATOM 168 N CYS A 16 -1.524 -6.491 -14.585 1.00 13.01 N ATOM 169 CA CYS A 16 -2.488 -5.411 -14.756 1.00 41.51 C ATOM 170 C CYS A 16 -3.646 -5.851 -15.647 1.00 41.53 C ATOM 171 O CYS A 16 -3.504 -6.764 -16.459 1.00 32.40 O ATOM 172 CB CYS A 16 -1.805 -4.181 -15.358 1.00 52.23 C ATOM 173 SG CYS A 16 -0.275 -3.686 -14.503 1.00 21.33 S ATOM 0 H CYS A 16 -0.907 -6.636 -15.384 1.00 13.01 H new ATOM 0 HA CYS A 16 -2.886 -5.154 -13.774 1.00 41.51 H new ATOM 0 HB2 CYS A 16 -1.575 -4.382 -16.404 1.00 52.23 H new ATOM 0 HB3 CYS A 16 -2.505 -3.345 -15.341 1.00 52.23 H new ATOM 0 HG CYS A 16 0.229 -2.639 -15.087 1.00 21.33 H new ATOM 178 N GLU A 17 -4.790 -5.193 -15.489 1.00 13.11 N ATOM 179 CA GLU A 17 -5.972 -5.517 -16.279 1.00 34.02 C ATOM 180 C GLU A 17 -5.679 -5.396 -17.771 1.00 72.25 C ATOM 181 O GLU A 17 -4.719 -4.749 -18.191 1.00 34.21 O ATOM 182 CB GLU A 17 -7.134 -4.596 -15.900 1.00 34.41 C ATOM 183 CG GLU A 17 -8.099 -5.213 -14.901 1.00 71.32 C ATOM 184 CD GLU A 17 -9.541 -5.150 -15.367 1.00 43.01 C ATOM 185 OE1 GLU A 17 -10.302 -6.095 -15.072 1.00 51.34 O ATOM 186 OE2 GLU A 17 -9.907 -4.155 -16.027 1.00 12.45 O ATOM 0 H GLU A 17 -4.923 -4.433 -14.822 1.00 13.11 H new ATOM 0 HA GLU A 17 -6.250 -6.549 -16.063 1.00 34.02 H new ATOM 0 HB2 GLU A 17 -6.733 -3.672 -15.482 1.00 34.41 H new ATOM 0 HB3 GLU A 17 -7.682 -4.326 -16.803 1.00 34.41 H new ATOM 0 HG2 GLU A 17 -7.822 -6.253 -14.729 1.00 71.32 H new ATOM 0 HG3 GLU A 17 -8.007 -4.696 -13.946 1.00 71.32 H new ATOM 193 N PRO A 18 -6.525 -6.034 -18.594 1.00 32.43 N ATOM 194 CA PRO A 18 -7.671 -6.808 -18.106 1.00 23.12 C ATOM 195 C PRO A 18 -7.245 -8.087 -17.392 1.00 51.32 C ATOM 196 O PRO A 18 -8.056 -8.745 -16.742 1.00 61.02 O ATOM 197 CB PRO A 18 -8.444 -7.141 -19.384 1.00 60.32 C ATOM 198 CG PRO A 18 -7.421 -7.106 -20.466 1.00 45.21 C ATOM 199 CD PRO A 18 -6.428 -6.050 -20.063 1.00 32.30 C ATOM 0 HA PRO A 18 -8.254 -6.253 -17.371 1.00 23.12 H new ATOM 0 HB2 PRO A 18 -8.916 -8.121 -19.317 1.00 60.32 H new ATOM 0 HB3 PRO A 18 -9.238 -6.417 -19.566 1.00 60.32 H new ATOM 0 HG2 PRO A 18 -6.936 -8.076 -20.576 1.00 45.21 H new ATOM 0 HG3 PRO A 18 -7.877 -6.867 -21.427 1.00 45.21 H new ATOM 0 HD2 PRO A 18 -5.420 -6.298 -20.397 1.00 32.30 H new ATOM 0 HD3 PRO A 18 -6.677 -5.080 -20.493 1.00 32.30 H new ATOM 207 N ASN A 19 -5.968 -8.432 -17.518 1.00 2.22 N ATOM 208 CA ASN A 19 -5.435 -9.632 -16.884 1.00 64.43 C ATOM 209 C ASN A 19 -5.760 -9.651 -15.394 1.00 22.12 C ATOM 210 O ASN A 19 -6.286 -8.680 -14.851 1.00 34.14 O ATOM 211 CB ASN A 19 -3.920 -9.712 -17.088 1.00 74.44 C ATOM 212 CG ASN A 19 -3.503 -9.299 -18.487 1.00 22.35 C ATOM 213 OD1 ASN A 19 -4.032 -9.802 -19.478 1.00 43.32 O ATOM 214 ND2 ASN A 19 -2.549 -8.379 -18.571 1.00 62.44 N ATOM 0 H ASN A 19 -5.283 -7.898 -18.053 1.00 2.22 H new ATOM 0 HA ASN A 19 -5.904 -10.498 -17.351 1.00 64.43 H new ATOM 0 HB2 ASN A 19 -3.424 -9.071 -16.360 1.00 74.44 H new ATOM 0 HB3 ASN A 19 -3.584 -10.731 -16.897 1.00 74.44 H new ATOM 0 HD21 ASN A 19 -2.226 -8.061 -19.485 1.00 62.44 H new ATOM 0 HD22 ASN A 19 -2.139 -7.990 -17.722 1.00 62.44 H new ATOM 221 N SER A 20 -5.442 -10.763 -14.738 1.00 43.22 N ATOM 222 CA SER A 20 -5.703 -10.910 -13.311 1.00 43.21 C ATOM 223 C SER A 20 -4.567 -11.664 -12.626 1.00 73.31 C ATOM 224 O SER A 20 -3.919 -12.518 -13.232 1.00 42.12 O ATOM 225 CB SER A 20 -7.026 -11.643 -13.086 1.00 73.20 C ATOM 226 OG SER A 20 -8.122 -10.747 -13.144 1.00 13.24 O ATOM 0 H SER A 20 -5.003 -11.575 -15.172 1.00 43.22 H new ATOM 0 HA SER A 20 -5.770 -9.914 -12.874 1.00 43.21 H new ATOM 0 HB2 SER A 20 -7.147 -12.420 -13.840 1.00 73.20 H new ATOM 0 HB3 SER A 20 -7.010 -12.140 -12.116 1.00 73.20 H new ATOM 0 HG SER A 20 -7.857 -9.937 -13.628 1.00 13.24 H new ATOM 232 N CYS A 21 -4.332 -11.343 -11.358 1.00 72.23 N ATOM 233 CA CYS A 21 -3.276 -11.989 -10.589 1.00 4.43 C ATOM 234 C CYS A 21 -3.842 -13.105 -9.716 1.00 54.02 C ATOM 235 O CYS A 21 -4.271 -12.867 -8.587 1.00 10.33 O ATOM 236 CB CYS A 21 -2.552 -10.962 -9.716 1.00 2.34 C ATOM 237 SG CYS A 21 -1.086 -11.618 -8.856 1.00 44.24 S ATOM 0 H CYS A 21 -4.859 -10.639 -10.841 1.00 72.23 H new ATOM 0 HA CYS A 21 -2.566 -12.426 -11.291 1.00 4.43 H new ATOM 0 HB2 CYS A 21 -2.248 -10.121 -10.339 1.00 2.34 H new ATOM 0 HB3 CYS A 21 -3.251 -10.574 -8.975 1.00 2.34 H new ATOM 0 HG CYS A 21 -0.542 -10.675 -8.146 1.00 44.24 H new ATOM 242 N ILE A 22 -3.841 -14.323 -10.248 1.00 43.41 N ATOM 243 CA ILE A 22 -4.353 -15.475 -9.518 1.00 32.32 C ATOM 244 C ILE A 22 -3.372 -16.641 -9.573 1.00 30.32 C ATOM 245 O ILE A 22 -2.561 -16.741 -10.494 1.00 75.11 O ATOM 246 CB ILE A 22 -5.713 -15.936 -10.076 1.00 23.23 C ATOM 247 CG1 ILE A 22 -6.614 -14.729 -10.345 1.00 23.30 C ATOM 248 CG2 ILE A 22 -6.383 -16.899 -9.108 1.00 33.43 C ATOM 249 CD1 ILE A 22 -7.067 -14.021 -9.088 1.00 5.25 C ATOM 0 H ILE A 22 -3.491 -14.537 -11.182 1.00 43.41 H new ATOM 0 HA ILE A 22 -4.482 -15.160 -8.482 1.00 32.32 H new ATOM 0 HB ILE A 22 -5.545 -16.457 -11.019 1.00 23.23 H new ATOM 0 HG12 ILE A 22 -6.080 -14.021 -10.978 1.00 23.30 H new ATOM 0 HG13 ILE A 22 -7.491 -15.058 -10.903 1.00 23.30 H new ATOM 0 HG21 ILE A 22 -7.343 -17.216 -9.516 1.00 33.43 H new ATOM 0 HG22 ILE A 22 -5.745 -17.771 -8.962 1.00 33.43 H new ATOM 0 HG23 ILE A 22 -6.542 -16.401 -8.151 1.00 33.43 H new ATOM 0 HD11 ILE A 22 -7.702 -13.176 -9.355 1.00 5.25 H new ATOM 0 HD12 ILE A 22 -7.629 -14.714 -8.463 1.00 5.25 H new ATOM 0 HD13 ILE A 22 -6.197 -13.662 -8.539 1.00 5.25 H new ATOM 261 N ASP A 23 -3.452 -17.522 -8.581 1.00 54.05 N ATOM 262 CA ASP A 23 -2.573 -18.684 -8.518 1.00 14.12 C ATOM 263 C ASP A 23 -1.108 -18.260 -8.551 1.00 15.54 C ATOM 264 O ASP A 23 -0.233 -19.042 -8.918 1.00 31.02 O ATOM 265 CB ASP A 23 -2.867 -19.637 -9.678 1.00 14.43 C ATOM 266 CG ASP A 23 -2.517 -21.074 -9.349 1.00 21.41 C ATOM 267 OD1 ASP A 23 -1.651 -21.289 -8.475 1.00 52.30 O ATOM 268 OD2 ASP A 23 -3.108 -21.986 -9.966 1.00 44.42 O ATOM 0 H ASP A 23 -4.116 -17.453 -7.810 1.00 54.05 H new ATOM 0 HA ASP A 23 -2.762 -19.200 -7.577 1.00 14.12 H new ATOM 0 HB2 ASP A 23 -3.924 -19.574 -9.937 1.00 14.43 H new ATOM 0 HB3 ASP A 23 -2.304 -19.321 -10.556 1.00 14.43 H new ATOM 273 N GLY A 24 -0.850 -17.014 -8.165 1.00 5.33 N ATOM 274 CA GLY A 24 0.510 -16.507 -8.159 1.00 2.55 C ATOM 275 C GLY A 24 1.029 -16.221 -9.554 1.00 14.51 C ATOM 276 O GLY A 24 2.197 -15.874 -9.732 1.00 71.22 O ATOM 0 H GLY A 24 -1.558 -16.347 -7.857 1.00 5.33 H new ATOM 0 HA2 GLY A 24 0.551 -15.594 -7.565 1.00 2.55 H new ATOM 0 HA3 GLY A 24 1.163 -17.233 -7.674 1.00 2.55 H new ATOM 280 N THR A 25 0.159 -16.367 -10.548 1.00 55.15 N ATOM 281 CA THR A 25 0.535 -16.125 -11.935 1.00 43.14 C ATOM 282 C THR A 25 -0.388 -15.100 -12.585 1.00 63.31 C ATOM 283 O THR A 25 -1.410 -14.720 -12.013 1.00 43.55 O ATOM 284 CB THR A 25 0.503 -17.425 -12.761 1.00 40.33 C ATOM 285 OG1 THR A 25 1.115 -17.209 -14.038 1.00 24.43 O ATOM 286 CG2 THR A 25 -0.926 -17.908 -12.954 1.00 55.01 C ATOM 0 H THR A 25 -0.812 -16.652 -10.418 1.00 55.15 H new ATOM 0 HA THR A 25 1.553 -15.736 -11.923 1.00 43.14 H new ATOM 0 HB THR A 25 1.058 -18.189 -12.217 1.00 40.33 H new ATOM 0 HG1 THR A 25 1.092 -18.040 -14.556 1.00 24.43 H new ATOM 0 HG21 THR A 25 -0.923 -18.827 -13.540 1.00 55.01 H new ATOM 0 HG22 THR A 25 -1.380 -18.099 -11.982 1.00 55.01 H new ATOM 0 HG23 THR A 25 -1.500 -17.145 -13.479 1.00 55.01 H new ATOM 294 N CYS A 26 -0.022 -14.657 -13.783 1.00 61.33 N ATOM 295 CA CYS A 26 -0.817 -13.676 -14.512 1.00 31.41 C ATOM 296 C CYS A 26 -1.841 -14.365 -15.410 1.00 12.04 C ATOM 297 O CYS A 26 -1.512 -14.835 -16.499 1.00 25.10 O ATOM 298 CB CYS A 26 0.090 -12.776 -15.352 1.00 64.04 C ATOM 299 SG CYS A 26 -0.661 -11.180 -15.807 1.00 43.11 S ATOM 0 H CYS A 26 0.821 -14.962 -14.270 1.00 61.33 H new ATOM 0 HA CYS A 26 -1.351 -13.065 -13.784 1.00 31.41 H new ATOM 0 HB2 CYS A 26 1.010 -12.588 -14.799 1.00 64.04 H new ATOM 0 HB3 CYS A 26 0.368 -13.307 -16.262 1.00 64.04 H new ATOM 304 N HIS A 27 -3.085 -14.420 -14.944 1.00 72.54 N ATOM 305 CA HIS A 27 -4.158 -15.051 -15.705 1.00 54.41 C ATOM 306 C HIS A 27 -4.677 -14.113 -16.792 1.00 32.35 C ATOM 307 O HIS A 27 -5.485 -13.223 -16.524 1.00 4.21 O ATOM 308 CB HIS A 27 -5.303 -15.454 -14.775 1.00 25.43 C ATOM 309 CG HIS A 27 -4.978 -16.627 -13.900 1.00 54.45 C ATOM 310 ND1 HIS A 27 -5.720 -17.789 -13.895 1.00 63.22 N ATOM 311 CD2 HIS A 27 -3.984 -16.812 -13.000 1.00 55.35 C ATOM 312 CE1 HIS A 27 -5.197 -18.638 -13.028 1.00 61.25 C ATOM 313 NE2 HIS A 27 -4.142 -18.069 -12.472 1.00 75.43 N ATOM 0 H HIS A 27 -3.375 -14.036 -14.045 1.00 72.54 H new ATOM 0 HA HIS A 27 -3.755 -15.945 -16.182 1.00 54.41 H new ATOM 0 HB2 HIS A 27 -5.566 -14.604 -14.146 1.00 25.43 H new ATOM 0 HB3 HIS A 27 -6.182 -15.691 -15.375 1.00 25.43 H new ATOM 0 HD1 HIS A 27 -6.544 -17.966 -14.470 1.00 63.22 H new ATOM 0 HD2 HIS A 27 -3.211 -16.103 -12.745 1.00 55.35 H new ATOM 0 HE1 HIS A 27 -5.569 -19.629 -12.811 1.00 61.25 H new ATOM 321 N HIS A 28 -4.207 -14.319 -18.018 1.00 35.31 N ATOM 322 CA HIS A 28 -4.624 -13.492 -19.145 1.00 20.31 C ATOM 323 C HIS A 28 -6.143 -13.489 -19.284 1.00 73.55 C ATOM 324 O HIS A 28 -6.832 -14.312 -18.683 1.00 31.53 O ATOM 325 CB HIS A 28 -3.982 -13.995 -20.438 1.00 73.34 C ATOM 326 CG HIS A 28 -4.095 -15.477 -20.626 1.00 50.01 C ATOM 327 ND1 HIS A 28 -3.070 -16.252 -21.126 1.00 31.42 N ATOM 328 CD2 HIS A 28 -5.119 -16.326 -20.376 1.00 54.32 C ATOM 329 CE1 HIS A 28 -3.460 -17.514 -21.177 1.00 2.42 C ATOM 330 NE2 HIS A 28 -4.700 -17.585 -20.727 1.00 64.20 N ATOM 0 H HIS A 28 -3.538 -15.051 -18.256 1.00 35.31 H new ATOM 0 HA HIS A 28 -4.293 -12.471 -18.957 1.00 20.31 H new ATOM 0 HB2 HIS A 28 -4.449 -13.493 -21.285 1.00 73.34 H new ATOM 0 HB3 HIS A 28 -2.928 -13.716 -20.443 1.00 73.34 H new ATOM 0 HD2 HIS A 28 -6.086 -16.062 -19.975 1.00 54.32 H new ATOM 0 HE1 HIS A 28 -2.866 -18.345 -21.527 1.00 2.42 H new ATOM 0 HE2 HIS A 28 -5.256 -18.437 -20.652 1.00 64.20 H new ATOM 338 N GLU A 29 -6.658 -12.558 -20.081 1.00 61.13 N ATOM 339 CA GLU A 29 -8.096 -12.448 -20.298 1.00 22.24 C ATOM 340 C GLU A 29 -8.414 -12.316 -21.784 1.00 61.42 C ATOM 341 O GLU A 29 -7.842 -11.478 -22.480 1.00 43.24 O ATOM 342 CB GLU A 29 -8.658 -11.246 -19.536 1.00 31.11 C ATOM 343 CG GLU A 29 -8.855 -11.504 -18.051 1.00 43.15 C ATOM 344 CD GLU A 29 -9.694 -12.737 -17.780 1.00 25.44 C ATOM 345 OE1 GLU A 29 -9.374 -13.472 -16.821 1.00 13.31 O ATOM 346 OE2 GLU A 29 -10.668 -12.969 -18.525 1.00 13.12 O ATOM 0 H GLU A 29 -6.101 -11.869 -20.587 1.00 61.13 H new ATOM 0 HA GLU A 29 -8.565 -13.358 -19.924 1.00 22.24 H new ATOM 0 HB2 GLU A 29 -7.984 -10.399 -19.663 1.00 31.11 H new ATOM 0 HB3 GLU A 29 -9.614 -10.962 -19.977 1.00 31.11 H new ATOM 0 HG2 GLU A 29 -7.882 -11.619 -17.574 1.00 43.15 H new ATOM 0 HG3 GLU A 29 -9.333 -10.637 -17.596 1.00 43.15 H new