USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=7 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= -0.423 X(o=-0.42,f=-0.41) USER MOD Single : A 20 SER OG : rot 22:sc= 0.0119 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 27 HIS : no HE2:sc= -2.75 K(o=-2.8,f=-4!) USER MOD Single : A 28 HIS :FLIP no HE2:sc= -0.08 F(o=-0.6,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 6.502 -10.665 -7.171 1.00 40.21 N ATOM 127 CA GLY A 12 7.484 -9.721 -7.671 1.00 4.22 C ATOM 128 C GLY A 12 7.151 -9.219 -9.062 1.00 12.44 C ATOM 129 O GLY A 12 7.986 -8.602 -9.722 1.00 62.43 O ATOM 0 HA2 GLY A 12 7.549 -8.874 -6.988 1.00 4.22 H new ATOM 0 HA3 GLY A 12 8.465 -10.195 -7.685 1.00 4.22 H new ATOM 133 N GLU A 13 5.927 -9.484 -9.507 1.00 72.02 N ATOM 134 CA GLU A 13 5.487 -9.056 -10.830 1.00 33.20 C ATOM 135 C GLU A 13 4.275 -8.135 -10.728 1.00 53.55 C ATOM 136 O GLU A 13 3.908 -7.689 -9.640 1.00 62.54 O ATOM 137 CB GLU A 13 5.146 -10.271 -11.696 1.00 44.21 C ATOM 138 CG GLU A 13 6.202 -11.363 -11.655 1.00 10.13 C ATOM 139 CD GLU A 13 5.769 -12.621 -12.382 1.00 51.24 C ATOM 140 OE1 GLU A 13 5.647 -13.675 -11.725 1.00 23.32 O ATOM 141 OE2 GLU A 13 5.551 -12.550 -13.610 1.00 43.02 O ATOM 0 H GLU A 13 5.223 -9.992 -8.972 1.00 72.02 H new ATOM 0 HA GLU A 13 6.303 -8.504 -11.296 1.00 33.20 H new ATOM 0 HB2 GLU A 13 4.193 -10.686 -11.366 1.00 44.21 H new ATOM 0 HB3 GLU A 13 5.012 -9.945 -12.728 1.00 44.21 H new ATOM 0 HG2 GLU A 13 7.123 -10.989 -12.101 1.00 10.13 H new ATOM 0 HG3 GLU A 13 6.427 -11.607 -10.617 1.00 10.13 H new ATOM 148 N CYS A 14 3.657 -7.852 -11.870 1.00 52.43 N ATOM 149 CA CYS A 14 2.487 -6.983 -11.912 1.00 41.54 C ATOM 150 C CYS A 14 1.552 -7.383 -13.050 1.00 64.22 C ATOM 151 O CYS A 14 1.837 -7.129 -14.221 1.00 12.30 O ATOM 152 CB CYS A 14 2.916 -5.523 -12.080 1.00 34.34 C ATOM 153 SG CYS A 14 1.787 -4.323 -11.303 1.00 35.23 S ATOM 0 H CYS A 14 3.947 -8.212 -12.779 1.00 52.43 H new ATOM 0 HA CYS A 14 1.951 -7.092 -10.969 1.00 41.54 H new ATOM 0 HB2 CYS A 14 3.912 -5.397 -11.655 1.00 34.34 H new ATOM 0 HB3 CYS A 14 2.992 -5.298 -13.144 1.00 34.34 H new ATOM 0 HG CYS A 14 2.234 -3.118 -11.497 1.00 35.23 H new ATOM 158 N CYS A 15 0.436 -8.011 -12.698 1.00 33.33 N ATOM 159 CA CYS A 15 -0.542 -8.448 -13.687 1.00 44.14 C ATOM 160 C CYS A 15 -1.653 -7.414 -13.848 1.00 23.25 C ATOM 161 O CYS A 15 -2.452 -7.199 -12.936 1.00 2.13 O ATOM 162 CB CYS A 15 -1.140 -9.797 -13.284 1.00 24.03 C ATOM 163 SG CYS A 15 -1.854 -10.739 -14.670 1.00 44.31 S ATOM 0 H CYS A 15 0.186 -8.229 -11.734 1.00 33.33 H new ATOM 0 HA CYS A 15 -0.030 -8.557 -14.643 1.00 44.14 H new ATOM 0 HB2 CYS A 15 -0.364 -10.399 -12.811 1.00 24.03 H new ATOM 0 HB3 CYS A 15 -1.914 -9.630 -12.535 1.00 24.03 H new ATOM 168 N CYS A 16 -1.697 -6.777 -15.013 1.00 20.11 N ATOM 169 CA CYS A 16 -2.709 -5.766 -15.294 1.00 43.12 C ATOM 170 C CYS A 16 -3.804 -6.328 -16.196 1.00 64.12 C ATOM 171 O CYS A 16 -3.579 -7.282 -16.941 1.00 2.33 O ATOM 172 CB CYS A 16 -2.068 -4.543 -15.953 1.00 41.20 C ATOM 173 SG CYS A 16 -0.605 -3.906 -15.074 1.00 40.31 S ATOM 0 H CYS A 16 -1.043 -6.943 -15.778 1.00 20.11 H new ATOM 0 HA CYS A 16 -3.160 -5.467 -14.348 1.00 43.12 H new ATOM 0 HB2 CYS A 16 -1.782 -4.801 -16.973 1.00 41.20 H new ATOM 0 HB3 CYS A 16 -2.812 -3.749 -16.022 1.00 41.20 H new ATOM 0 HG CYS A 16 -0.133 -2.874 -15.708 1.00 40.31 H new ATOM 178 N GLU A 17 -4.988 -5.730 -16.123 1.00 54.40 N ATOM 179 CA GLU A 17 -6.118 -6.171 -16.933 1.00 21.34 C ATOM 180 C GLU A 17 -5.771 -6.133 -18.418 1.00 43.30 C ATOM 181 O GLU A 17 -4.832 -5.460 -18.845 1.00 22.23 O ATOM 182 CB GLU A 17 -7.342 -5.295 -16.661 1.00 14.12 C ATOM 183 CG GLU A 17 -8.279 -5.866 -15.609 1.00 63.34 C ATOM 184 CD GLU A 17 -9.595 -5.117 -15.531 1.00 4.00 C ATOM 185 OE1 GLU A 17 -10.292 -5.251 -14.504 1.00 13.43 O ATOM 186 OE2 GLU A 17 -9.927 -4.398 -16.496 1.00 1.30 O ATOM 0 H GLU A 17 -5.190 -4.939 -15.512 1.00 54.40 H new ATOM 0 HA GLU A 17 -6.349 -7.200 -16.658 1.00 21.34 H new ATOM 0 HB2 GLU A 17 -7.008 -4.308 -16.340 1.00 14.12 H new ATOM 0 HB3 GLU A 17 -7.894 -5.158 -17.591 1.00 14.12 H new ATOM 0 HG2 GLU A 17 -8.475 -6.915 -15.833 1.00 63.34 H new ATOM 0 HG3 GLU A 17 -7.789 -5.834 -14.636 1.00 63.34 H new ATOM 193 N PRO A 18 -6.546 -6.872 -19.226 1.00 5.03 N ATOM 194 CA PRO A 18 -7.666 -7.677 -18.729 1.00 45.11 C ATOM 195 C PRO A 18 -7.199 -8.879 -17.914 1.00 54.53 C ATOM 196 O PRO A 18 -7.999 -9.540 -17.253 1.00 41.24 O ATOM 197 CB PRO A 18 -8.366 -8.138 -20.010 1.00 21.33 C ATOM 198 CG PRO A 18 -7.302 -8.115 -21.053 1.00 33.04 C ATOM 199 CD PRO A 18 -6.387 -6.979 -20.686 1.00 35.42 C ATOM 0 HA PRO A 18 -8.309 -7.110 -18.056 1.00 45.11 H new ATOM 0 HB2 PRO A 18 -8.785 -9.137 -19.894 1.00 21.33 H new ATOM 0 HB3 PRO A 18 -9.191 -7.475 -20.271 1.00 21.33 H new ATOM 0 HG2 PRO A 18 -6.760 -9.060 -21.078 1.00 33.04 H new ATOM 0 HG3 PRO A 18 -7.730 -7.967 -22.044 1.00 33.04 H new ATOM 0 HD2 PRO A 18 -5.354 -7.189 -20.964 1.00 35.42 H new ATOM 0 HD3 PRO A 18 -6.671 -6.055 -21.190 1.00 35.42 H new ATOM 207 N ASN A 19 -5.900 -9.155 -17.966 1.00 54.03 N ATOM 208 CA ASN A 19 -5.328 -10.278 -17.232 1.00 51.14 C ATOM 209 C ASN A 19 -5.712 -10.216 -15.757 1.00 74.33 C ATOM 210 O ASN A 19 -6.319 -9.246 -15.303 1.00 44.11 O ATOM 211 CB ASN A 19 -3.805 -10.283 -17.374 1.00 64.33 C ATOM 212 CG ASN A 19 -3.354 -9.940 -18.781 1.00 3.22 C ATOM 213 OD1 ASN A 19 -3.811 -10.538 -19.755 1.00 31.12 O ATOM 214 ND2 ASN A 19 -2.451 -8.972 -18.893 1.00 15.11 N ATOM 0 H ASN A 19 -5.224 -8.617 -18.508 1.00 54.03 H new ATOM 0 HA ASN A 19 -5.729 -11.199 -17.655 1.00 51.14 H new ATOM 0 HB2 ASN A 19 -3.375 -9.567 -16.673 1.00 64.33 H new ATOM 0 HB3 ASN A 19 -3.421 -11.266 -17.102 1.00 64.33 H new ATOM 0 HD21 ASN A 19 -2.109 -8.698 -19.814 1.00 15.11 H new ATOM 0 HD22 ASN A 19 -2.100 -8.503 -18.058 1.00 15.11 H new ATOM 221 N SER A 20 -5.355 -11.259 -15.014 1.00 41.22 N ATOM 222 CA SER A 20 -5.665 -11.325 -13.591 1.00 21.12 C ATOM 223 C SER A 20 -4.520 -11.969 -12.815 1.00 21.01 C ATOM 224 O SER A 20 -3.801 -12.821 -13.339 1.00 1.43 O ATOM 225 CB SER A 20 -6.956 -12.114 -13.365 1.00 12.23 C ATOM 226 OG SER A 20 -8.094 -11.285 -13.523 1.00 55.30 O ATOM 0 H SER A 20 -4.851 -12.069 -15.374 1.00 41.22 H new ATOM 0 HA SER A 20 -5.801 -10.307 -13.226 1.00 21.12 H new ATOM 0 HB2 SER A 20 -7.006 -12.944 -14.069 1.00 12.23 H new ATOM 0 HB3 SER A 20 -6.952 -12.545 -12.364 1.00 12.23 H new ATOM 0 HG SER A 20 -7.858 -10.505 -14.067 1.00 55.30 H new ATOM 232 N CYS A 21 -4.356 -11.556 -11.563 1.00 12.13 N ATOM 233 CA CYS A 21 -3.299 -12.090 -10.713 1.00 33.25 C ATOM 234 C CYS A 21 -3.842 -13.175 -9.787 1.00 70.40 C ATOM 235 O CYS A 21 -4.323 -12.887 -8.691 1.00 12.21 O ATOM 236 CB CYS A 21 -2.665 -10.970 -9.886 1.00 14.31 C ATOM 237 SG CYS A 21 -1.196 -11.483 -8.940 1.00 65.44 S ATOM 0 H CYS A 21 -4.942 -10.852 -11.114 1.00 12.13 H new ATOM 0 HA CYS A 21 -2.539 -12.532 -11.357 1.00 33.25 H new ATOM 0 HB2 CYS A 21 -2.387 -10.153 -10.553 1.00 14.31 H new ATOM 0 HB3 CYS A 21 -3.410 -10.577 -9.194 1.00 14.31 H new ATOM 0 HG CYS A 21 -0.731 -10.467 -8.275 1.00 65.44 H new ATOM 242 N ILE A 22 -3.761 -14.423 -10.236 1.00 64.21 N ATOM 243 CA ILE A 22 -4.242 -15.551 -9.448 1.00 61.12 C ATOM 244 C ILE A 22 -3.199 -16.661 -9.383 1.00 63.42 C ATOM 245 O ILE A 22 -2.346 -16.779 -10.264 1.00 15.31 O ATOM 246 CB ILE A 22 -5.550 -16.124 -10.026 1.00 3.13 C ATOM 247 CG1 ILE A 22 -6.503 -14.990 -10.410 1.00 64.33 C ATOM 248 CG2 ILE A 22 -6.208 -17.058 -9.021 1.00 64.44 C ATOM 249 CD1 ILE A 22 -7.048 -14.230 -9.222 1.00 32.12 C ATOM 0 H ILE A 22 -3.367 -14.678 -11.141 1.00 64.21 H new ATOM 0 HA ILE A 22 -4.432 -15.175 -8.443 1.00 61.12 H new ATOM 0 HB ILE A 22 -5.314 -16.695 -10.924 1.00 3.13 H new ATOM 0 HG12 ILE A 22 -5.981 -14.295 -11.067 1.00 64.33 H new ATOM 0 HG13 ILE A 22 -7.335 -15.403 -10.980 1.00 64.33 H new ATOM 0 HG21 ILE A 22 -7.131 -17.455 -9.443 1.00 64.44 H new ATOM 0 HG22 ILE A 22 -5.531 -17.881 -8.791 1.00 64.44 H new ATOM 0 HG23 ILE A 22 -6.434 -16.508 -8.107 1.00 64.44 H new ATOM 0 HD11 ILE A 22 -7.716 -13.442 -9.570 1.00 32.12 H new ATOM 0 HD12 ILE A 22 -7.599 -14.913 -8.575 1.00 32.12 H new ATOM 0 HD13 ILE A 22 -6.223 -13.787 -8.664 1.00 32.12 H new ATOM 261 N ASP A 23 -3.273 -17.475 -8.336 1.00 13.13 N ATOM 262 CA ASP A 23 -2.337 -18.579 -8.157 1.00 12.33 C ATOM 263 C ASP A 23 -0.897 -18.076 -8.162 1.00 21.00 C ATOM 264 O ASP A 23 0.034 -18.832 -8.435 1.00 62.21 O ATOM 265 CB ASP A 23 -2.530 -19.623 -9.258 1.00 11.24 C ATOM 266 CG ASP A 23 -1.931 -20.967 -8.892 1.00 51.34 C ATOM 267 OD1 ASP A 23 -2.349 -21.543 -7.867 1.00 11.14 O ATOM 268 OD2 ASP A 23 -1.044 -21.442 -9.632 1.00 2.11 O ATOM 0 H ASP A 23 -3.972 -17.391 -7.598 1.00 13.13 H new ATOM 0 HA ASP A 23 -2.538 -19.041 -7.190 1.00 12.33 H new ATOM 0 HB2 ASP A 23 -3.595 -19.745 -9.457 1.00 11.24 H new ATOM 0 HB3 ASP A 23 -2.073 -19.264 -10.180 1.00 11.24 H new ATOM 273 N GLY A 24 -0.722 -16.793 -7.859 1.00 22.21 N ATOM 274 CA GLY A 24 0.607 -16.211 -7.836 1.00 23.23 C ATOM 275 C GLY A 24 1.167 -15.988 -9.227 1.00 30.23 C ATOM 276 O GLY A 24 2.319 -15.583 -9.384 1.00 24.13 O ATOM 0 H GLY A 24 -1.477 -16.147 -7.629 1.00 22.21 H new ATOM 0 HA2 GLY A 24 0.575 -15.260 -7.304 1.00 23.23 H new ATOM 0 HA3 GLY A 24 1.277 -16.865 -7.279 1.00 23.23 H new ATOM 280 N THR A 25 0.350 -16.254 -10.241 1.00 62.54 N ATOM 281 CA THR A 25 0.771 -16.083 -11.626 1.00 73.42 C ATOM 282 C THR A 25 -0.178 -15.158 -12.379 1.00 14.22 C ATOM 283 O THR A 25 -1.243 -14.800 -11.874 1.00 50.11 O ATOM 284 CB THR A 25 0.843 -17.435 -12.362 1.00 41.54 C ATOM 285 OG1 THR A 25 1.498 -17.270 -13.625 1.00 54.13 O ATOM 286 CG2 THR A 25 -0.549 -18.009 -12.578 1.00 10.41 C ATOM 0 H THR A 25 -0.607 -16.589 -10.129 1.00 62.54 H new ATOM 0 HA THR A 25 1.765 -15.637 -11.601 1.00 73.42 H new ATOM 0 HB THR A 25 1.413 -18.130 -11.745 1.00 41.54 H new ATOM 0 HG1 THR A 25 1.542 -18.134 -14.086 1.00 54.13 H new ATOM 0 HG21 THR A 25 -0.472 -18.963 -13.099 1.00 10.41 H new ATOM 0 HG22 THR A 25 -1.034 -18.160 -11.614 1.00 10.41 H new ATOM 0 HG23 THR A 25 -1.140 -17.315 -13.176 1.00 10.41 H new ATOM 294 N CYS A 26 0.213 -14.774 -13.589 1.00 41.40 N ATOM 295 CA CYS A 26 -0.603 -13.889 -14.412 1.00 62.44 C ATOM 296 C CYS A 26 -1.549 -14.693 -15.301 1.00 2.55 C ATOM 297 O CYS A 26 -1.148 -15.212 -16.343 1.00 32.34 O ATOM 298 CB CYS A 26 0.289 -12.995 -15.276 1.00 21.21 C ATOM 299 SG CYS A 26 -0.529 -11.479 -15.868 1.00 60.13 S ATOM 0 H CYS A 26 1.091 -15.062 -14.022 1.00 41.40 H new ATOM 0 HA CYS A 26 -1.199 -13.263 -13.748 1.00 62.44 H new ATOM 0 HB2 CYS A 26 1.173 -12.718 -14.701 1.00 21.21 H new ATOM 0 HB3 CYS A 26 0.635 -13.568 -16.136 1.00 21.21 H new ATOM 304 N HIS A 27 -2.806 -14.789 -14.881 1.00 33.42 N ATOM 305 CA HIS A 27 -3.810 -15.528 -15.638 1.00 73.31 C ATOM 306 C HIS A 27 -4.332 -14.695 -16.805 1.00 72.41 C ATOM 307 O HIS A 27 -5.186 -13.826 -16.628 1.00 11.03 O ATOM 308 CB HIS A 27 -4.970 -15.935 -14.728 1.00 5.43 C ATOM 309 CG HIS A 27 -4.619 -17.024 -13.762 1.00 21.13 C ATOM 310 ND1 HIS A 27 -5.297 -18.224 -13.702 1.00 5.43 N ATOM 311 CD2 HIS A 27 -3.654 -17.091 -12.815 1.00 30.12 C ATOM 312 CE1 HIS A 27 -4.765 -18.980 -12.759 1.00 23.54 C ATOM 313 NE2 HIS A 27 -3.766 -18.317 -12.205 1.00 42.44 N ATOM 0 H HIS A 27 -3.154 -14.365 -14.021 1.00 33.42 H new ATOM 0 HA HIS A 27 -3.339 -16.426 -16.037 1.00 73.31 H new ATOM 0 HB2 HIS A 27 -5.308 -15.061 -14.171 1.00 5.43 H new ATOM 0 HB3 HIS A 27 -5.807 -16.263 -15.344 1.00 5.43 H new ATOM 0 HD1 HIS A 27 -6.086 -18.486 -14.293 1.00 5.43 H new ATOM 0 HD2 HIS A 27 -2.931 -16.324 -12.582 1.00 30.12 H new ATOM 0 HE1 HIS A 27 -5.092 -19.973 -12.487 1.00 23.54 H new ATOM 321 N HIS A 28 -3.813 -14.967 -17.998 1.00 41.53 N ATOM 322 CA HIS A 28 -4.227 -14.242 -19.195 1.00 4.23 C ATOM 323 C HIS A 28 -5.746 -14.250 -19.337 1.00 3.35 C ATOM 324 O HIS A 28 -6.439 -14.989 -18.639 1.00 71.22 O ATOM 325 CB HIS A 28 -3.583 -14.858 -20.438 1.00 14.34 C ATOM 326 CG HIS A 28 -3.667 -16.353 -20.477 1.00 55.51 C ATOM 327 ND1 HIS A 28 -4.574 -17.203 -19.941 1.00 22.40 N flip ATOM 328 CD2 HIS A 28 -2.742 -17.141 -21.127 1.00 2.22 C flip ATOM 329 CE1 HIS A 28 -4.184 -18.477 -20.274 1.00 72.12 C flip ATOM 330 NE2 HIS A 28 -3.076 -18.412 -20.990 1.00 11.30 N flip ATOM 0 H HIS A 28 -3.106 -15.683 -18.162 1.00 41.53 H new ATOM 0 HA HIS A 28 -3.895 -13.208 -19.097 1.00 4.23 H new ATOM 0 HB2 HIS A 28 -4.066 -14.452 -21.327 1.00 14.34 H new ATOM 0 HB3 HIS A 28 -2.535 -14.560 -20.480 1.00 14.34 H new ATOM 0 HD1 HIS A 28 -5.394 -16.945 -19.392 1.00 22.40 H new ATOM 0 HD2 HIS A 28 -1.879 -16.777 -21.664 1.00 2.22 H new ATOM 0 HE1 HIS A 28 -4.699 -19.384 -19.996 1.00 72.12 H new ATOM 338 N GLU A 29 -6.255 -13.422 -20.243 1.00 41.52 N ATOM 339 CA GLU A 29 -7.692 -13.333 -20.474 1.00 40.02 C ATOM 340 C GLU A 29 -7.999 -13.252 -21.967 1.00 32.22 C ATOM 341 O GLU A 29 -7.132 -12.913 -22.772 1.00 74.13 O ATOM 342 CB GLU A 29 -8.272 -12.113 -19.756 1.00 52.32 C ATOM 343 CG GLU A 29 -8.718 -12.399 -18.332 1.00 62.31 C ATOM 344 CD GLU A 29 -9.912 -11.563 -17.915 1.00 3.21 C ATOM 345 OE1 GLU A 29 -10.542 -11.899 -16.891 1.00 32.44 O ATOM 346 OE2 GLU A 29 -10.216 -10.573 -18.612 1.00 2.40 O ATOM 0 H GLU A 29 -5.694 -12.803 -20.829 1.00 41.52 H new ATOM 0 HA GLU A 29 -8.155 -14.235 -20.074 1.00 40.02 H new ATOM 0 HB2 GLU A 29 -7.523 -11.321 -19.741 1.00 52.32 H new ATOM 0 HB3 GLU A 29 -9.122 -11.737 -20.325 1.00 52.32 H new ATOM 0 HG2 GLU A 29 -8.969 -13.456 -18.239 1.00 62.31 H new ATOM 0 HG3 GLU A 29 -7.889 -12.207 -17.650 1.00 62.31 H new