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= -0.418 X(o=-0.42,f=-0.47) USER MOD Single : A 20 SER OG : rot 21:sc=0.000489 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 27 HIS : no HE2:sc= -2.78 K(o=-2.8,f=-4!) USER MOD Single : A 28 HIS :FLIP no HE2:sc= -0.168 F(o=-0.91,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 6.941 -10.584 -7.239 1.00 42.15 N ATOM 127 CA GLY A 12 7.919 -9.853 -8.024 1.00 51.12 C ATOM 128 C GLY A 12 7.415 -9.520 -9.414 1.00 54.52 C ATOM 129 O GLY A 12 8.192 -9.134 -10.287 1.00 33.02 O ATOM 0 HA2 GLY A 12 8.181 -8.931 -7.505 1.00 51.12 H new ATOM 0 HA3 GLY A 12 8.831 -10.444 -8.104 1.00 51.12 H new ATOM 133 N GLU A 13 6.110 -9.670 -9.621 1.00 11.23 N ATOM 134 CA GLU A 13 5.504 -9.384 -10.916 1.00 3.00 C ATOM 135 C GLU A 13 4.258 -8.519 -10.755 1.00 13.24 C ATOM 136 O GLU A 13 3.813 -8.252 -9.638 1.00 21.54 O ATOM 137 CB GLU A 13 5.145 -10.686 -11.634 1.00 61.35 C ATOM 138 CG GLU A 13 6.314 -11.647 -11.773 1.00 32.41 C ATOM 139 CD GLU A 13 5.874 -13.053 -12.133 1.00 33.10 C ATOM 140 OE1 GLU A 13 4.763 -13.203 -12.685 1.00 65.21 O ATOM 141 OE2 GLU A 13 6.638 -14.002 -11.863 1.00 24.43 O ATOM 0 H GLU A 13 5.453 -9.988 -8.909 1.00 11.23 H new ATOM 0 HA GLU A 13 6.231 -8.835 -11.515 1.00 3.00 H new ATOM 0 HB2 GLU A 13 4.341 -11.181 -11.090 1.00 61.35 H new ATOM 0 HB3 GLU A 13 4.760 -10.450 -12.626 1.00 61.35 H new ATOM 0 HG2 GLU A 13 6.995 -11.276 -12.539 1.00 32.41 H new ATOM 0 HG3 GLU A 13 6.871 -11.673 -10.837 1.00 32.41 H new ATOM 148 N CYS A 14 3.698 -8.082 -11.878 1.00 64.11 N ATOM 149 CA CYS A 14 2.504 -7.246 -11.864 1.00 20.23 C ATOM 150 C CYS A 14 1.561 -7.626 -13.002 1.00 13.35 C ATOM 151 O CYS A 14 1.924 -7.550 -14.176 1.00 22.34 O ATOM 152 CB CYS A 14 2.888 -5.770 -11.976 1.00 42.51 C ATOM 153 SG CYS A 14 1.732 -4.635 -11.143 1.00 2.15 S ATOM 0 H CYS A 14 4.053 -8.294 -12.811 1.00 64.11 H new ATOM 0 HA CYS A 14 1.988 -7.409 -10.918 1.00 20.23 H new ATOM 0 HB2 CYS A 14 3.883 -5.632 -11.554 1.00 42.51 H new ATOM 0 HB3 CYS A 14 2.948 -5.500 -13.030 1.00 42.51 H new ATOM 0 HG CYS A 14 2.143 -3.411 -11.292 1.00 2.15 H new ATOM 158 N CYS A 15 0.347 -8.034 -12.645 1.00 42.34 N ATOM 159 CA CYS A 15 -0.649 -8.425 -13.635 1.00 34.43 C ATOM 160 C CYS A 15 -1.750 -7.374 -13.744 1.00 42.10 C ATOM 161 O CYS A 15 -2.513 -7.158 -12.802 1.00 52.23 O ATOM 162 CB CYS A 15 -1.258 -9.780 -13.267 1.00 60.24 C ATOM 163 SG CYS A 15 -2.004 -10.666 -14.674 1.00 23.13 S ATOM 0 H CYS A 15 0.030 -8.102 -11.678 1.00 42.34 H new ATOM 0 HA CYS A 15 -0.152 -8.507 -14.602 1.00 34.43 H new ATOM 0 HB2 CYS A 15 -0.483 -10.407 -12.826 1.00 60.24 H new ATOM 0 HB3 CYS A 15 -2.019 -9.629 -12.502 1.00 60.24 H new ATOM 168 N CYS A 16 -1.826 -6.723 -14.900 1.00 5.21 N ATOM 169 CA CYS A 16 -2.831 -5.694 -15.134 1.00 54.21 C ATOM 170 C CYS A 16 -3.954 -6.223 -16.022 1.00 42.54 C ATOM 171 O CYS A 16 -3.755 -7.154 -16.801 1.00 71.23 O ATOM 172 CB CYS A 16 -2.192 -4.463 -15.780 1.00 24.30 C ATOM 173 SG CYS A 16 -0.660 -3.908 -14.965 1.00 42.34 S ATOM 0 H CYS A 16 -1.203 -6.890 -15.690 1.00 5.21 H new ATOM 0 HA CYS A 16 -3.255 -5.411 -14.171 1.00 54.21 H new ATOM 0 HB2 CYS A 16 -1.975 -4.685 -16.825 1.00 24.30 H new ATOM 0 HB3 CYS A 16 -2.913 -3.645 -15.771 1.00 24.30 H new ATOM 0 HG CYS A 16 -0.193 -2.864 -15.583 1.00 42.34 H new ATOM 178 N GLU A 17 -5.132 -5.620 -15.899 1.00 35.32 N ATOM 179 CA GLU A 17 -6.286 -6.031 -16.690 1.00 73.22 C ATOM 180 C GLU A 17 -5.980 -5.946 -18.183 1.00 15.02 C ATOM 181 O GLU A 17 -5.049 -5.266 -18.613 1.00 42.05 O ATOM 182 CB GLU A 17 -7.498 -5.159 -16.356 1.00 74.22 C ATOM 183 CG GLU A 17 -8.443 -5.790 -15.347 1.00 24.33 C ATOM 184 CD GLU A 17 -9.873 -5.855 -15.847 1.00 23.23 C ATOM 185 OE1 GLU A 17 -10.464 -6.954 -15.813 1.00 73.20 O ATOM 186 OE2 GLU A 17 -10.400 -4.806 -16.272 1.00 11.24 O ATOM 0 H GLU A 17 -5.312 -4.846 -15.260 1.00 35.32 H new ATOM 0 HA GLU A 17 -6.514 -7.068 -16.442 1.00 73.22 H new ATOM 0 HB2 GLU A 17 -7.150 -4.202 -15.966 1.00 74.22 H new ATOM 0 HB3 GLU A 17 -8.048 -4.949 -17.274 1.00 74.22 H new ATOM 0 HG2 GLU A 17 -8.098 -6.797 -15.112 1.00 24.33 H new ATOM 0 HG3 GLU A 17 -8.412 -5.218 -14.419 1.00 24.33 H new ATOM 193 N PRO A 18 -6.783 -6.653 -18.992 1.00 70.10 N ATOM 194 CA PRO A 18 -7.895 -7.467 -18.491 1.00 3.43 C ATOM 195 C PRO A 18 -7.415 -8.697 -17.729 1.00 70.41 C ATOM 196 O PRO A 18 -8.201 -9.375 -17.068 1.00 3.21 O ATOM 197 CB PRO A 18 -8.634 -7.881 -19.765 1.00 51.14 C ATOM 198 CG PRO A 18 -7.600 -7.830 -20.837 1.00 21.34 C ATOM 199 CD PRO A 18 -6.667 -6.713 -20.459 1.00 23.53 C ATOM 0 HA PRO A 18 -8.515 -6.918 -17.782 1.00 3.43 H new ATOM 0 HB2 PRO A 18 -9.057 -8.881 -19.670 1.00 51.14 H new ATOM 0 HB3 PRO A 18 -9.461 -7.205 -19.980 1.00 51.14 H new ATOM 0 HG2 PRO A 18 -7.066 -8.777 -20.909 1.00 21.34 H new ATOM 0 HG3 PRO A 18 -8.055 -7.646 -21.810 1.00 21.34 H new ATOM 0 HD2 PRO A 18 -5.644 -6.920 -20.773 1.00 23.53 H new ATOM 0 HD3 PRO A 18 -6.959 -5.771 -20.924 1.00 23.53 H new ATOM 207 N ASN A 19 -6.120 -8.981 -17.827 1.00 11.43 N ATOM 208 CA ASN A 19 -5.536 -10.131 -17.146 1.00 41.25 C ATOM 209 C ASN A 19 -5.893 -10.124 -15.663 1.00 64.41 C ATOM 210 O ASN A 19 -6.468 -9.161 -15.157 1.00 22.14 O ATOM 211 CB ASN A 19 -4.015 -10.132 -17.317 1.00 34.21 C ATOM 212 CG ASN A 19 -3.590 -9.733 -18.717 1.00 32.32 C ATOM 213 OD1 ASN A 19 -4.055 -10.303 -19.705 1.00 2.44 O ATOM 214 ND2 ASN A 19 -2.702 -8.750 -18.808 1.00 21.33 N ATOM 0 H ASN A 19 -5.455 -8.431 -18.371 1.00 11.43 H new ATOM 0 HA ASN A 19 -5.946 -11.035 -17.595 1.00 41.25 H new ATOM 0 HB2 ASN A 19 -3.571 -9.446 -16.596 1.00 34.21 H new ATOM 0 HB3 ASN A 19 -3.628 -11.126 -17.092 1.00 34.21 H new ATOM 0 HD21 ASN A 19 -2.378 -8.438 -19.724 1.00 21.33 H new ATOM 0 HD22 ASN A 19 -2.344 -8.306 -17.962 1.00 21.33 H new ATOM 221 N SER A 20 -5.546 -11.206 -14.972 1.00 54.21 N ATOM 222 CA SER A 20 -5.833 -11.327 -13.547 1.00 44.34 C ATOM 223 C SER A 20 -4.670 -11.989 -12.814 1.00 51.01 C ATOM 224 O SER A 20 -3.956 -12.818 -13.379 1.00 5.40 O ATOM 225 CB SER A 20 -7.114 -12.134 -13.330 1.00 1.23 C ATOM 226 OG SER A 20 -8.261 -11.309 -13.440 1.00 30.11 O ATOM 0 H SER A 20 -5.066 -12.011 -15.376 1.00 54.21 H new ATOM 0 HA SER A 20 -5.972 -10.324 -13.142 1.00 44.34 H new ATOM 0 HB2 SER A 20 -7.169 -12.939 -14.063 1.00 1.23 H new ATOM 0 HB3 SER A 20 -7.091 -12.601 -12.345 1.00 1.23 H new ATOM 0 HG SER A 20 -8.036 -10.502 -13.949 1.00 30.11 H new ATOM 232 N CYS A 21 -4.487 -11.617 -11.552 1.00 23.45 N ATOM 233 CA CYS A 21 -3.412 -12.173 -10.739 1.00 23.23 C ATOM 234 C CYS A 21 -3.930 -13.297 -9.846 1.00 11.23 C ATOM 235 O CYS A 21 -4.402 -13.053 -8.735 1.00 1.32 O ATOM 236 CB CYS A 21 -2.774 -11.078 -9.881 1.00 70.42 C ATOM 237 SG CYS A 21 -1.274 -11.608 -8.994 1.00 22.11 S ATOM 0 H CYS A 21 -5.069 -10.932 -11.070 1.00 23.45 H new ATOM 0 HA CYS A 21 -2.659 -12.584 -11.411 1.00 23.23 H new ATOM 0 HB2 CYS A 21 -2.525 -10.230 -10.519 1.00 70.42 H new ATOM 0 HB3 CYS A 21 -3.507 -10.727 -9.155 1.00 70.42 H new ATOM 0 HG CYS A 21 -0.807 -10.614 -8.299 1.00 22.11 H new ATOM 242 N ILE A 22 -3.839 -14.527 -10.339 1.00 63.11 N ATOM 243 CA ILE A 22 -4.297 -15.688 -9.586 1.00 1.32 C ATOM 244 C ILE A 22 -3.245 -16.792 -9.584 1.00 74.21 C ATOM 245 O ILE A 22 -2.408 -16.867 -10.483 1.00 63.23 O ATOM 246 CB ILE A 22 -5.612 -16.248 -10.159 1.00 12.50 C ATOM 247 CG1 ILE A 22 -6.579 -15.107 -10.483 1.00 41.35 C ATOM 248 CG2 ILE A 22 -6.245 -17.222 -9.177 1.00 72.44 C ATOM 249 CD1 ILE A 22 -7.104 -14.393 -9.258 1.00 10.43 C ATOM 0 H ILE A 22 -3.452 -14.746 -11.257 1.00 63.11 H new ATOM 0 HA ILE A 22 -4.470 -15.353 -8.563 1.00 1.32 H new ATOM 0 HB ILE A 22 -5.390 -16.785 -11.081 1.00 12.50 H new ATOM 0 HG12 ILE A 22 -6.074 -14.385 -11.126 1.00 41.35 H new ATOM 0 HG13 ILE A 22 -7.421 -15.505 -11.050 1.00 41.35 H new ATOM 0 HG21 ILE A 22 -7.174 -17.609 -9.596 1.00 72.44 H new ATOM 0 HG22 ILE A 22 -5.559 -18.048 -8.990 1.00 72.44 H new ATOM 0 HG23 ILE A 22 -6.457 -16.708 -8.240 1.00 72.44 H new ATOM 0 HD11 ILE A 22 -7.783 -13.597 -9.564 1.00 10.43 H new ATOM 0 HD12 ILE A 22 -7.637 -15.102 -8.625 1.00 10.43 H new ATOM 0 HD13 ILE A 22 -6.270 -13.965 -8.701 1.00 10.43 H new ATOM 261 N ASP A 23 -3.296 -17.648 -8.570 1.00 34.33 N ATOM 262 CA ASP A 23 -2.350 -18.752 -8.452 1.00 51.31 C ATOM 263 C ASP A 23 -0.913 -18.239 -8.465 1.00 74.01 C ATOM 264 O ASP A 23 0.017 -18.976 -8.790 1.00 35.11 O ATOM 265 CB ASP A 23 -2.558 -19.753 -9.589 1.00 63.22 C ATOM 266 CG ASP A 23 -1.961 -21.112 -9.280 1.00 44.02 C ATOM 267 OD1 ASP A 23 -1.710 -21.393 -8.090 1.00 14.34 O ATOM 268 OD2 ASP A 23 -1.743 -21.894 -10.229 1.00 64.42 O ATOM 0 H ASP A 23 -3.983 -17.599 -7.817 1.00 34.33 H new ATOM 0 HA ASP A 23 -2.530 -19.253 -7.501 1.00 51.31 H new ATOM 0 HB2 ASP A 23 -3.625 -19.863 -9.781 1.00 63.22 H new ATOM 0 HB3 ASP A 23 -2.109 -19.361 -10.501 1.00 63.22 H new ATOM 273 N GLY A 24 -0.740 -16.969 -8.110 1.00 70.34 N ATOM 274 CA GLY A 24 0.586 -16.379 -8.089 1.00 73.43 C ATOM 275 C GLY A 24 1.121 -16.105 -9.481 1.00 34.51 C ATOM 276 O GLY A 24 2.272 -15.699 -9.644 1.00 31.54 O ATOM 0 H GLY A 24 -1.494 -16.339 -7.837 1.00 70.34 H new ATOM 0 HA2 GLY A 24 0.557 -15.447 -7.524 1.00 73.43 H new ATOM 0 HA3 GLY A 24 1.269 -17.047 -7.565 1.00 73.43 H new ATOM 280 N THR A 25 0.284 -16.329 -10.490 1.00 20.24 N ATOM 281 CA THR A 25 0.680 -16.107 -11.874 1.00 53.15 C ATOM 282 C THR A 25 -0.286 -15.159 -12.577 1.00 4.13 C ATOM 283 O THR A 25 -1.340 -14.820 -12.039 1.00 52.30 O ATOM 284 CB THR A 25 0.744 -17.430 -12.660 1.00 21.42 C ATOM 285 OG1 THR A 25 1.374 -17.217 -13.928 1.00 73.42 O ATOM 286 CG2 THR A 25 -0.649 -18.004 -12.869 1.00 54.45 C ATOM 0 H THR A 25 -0.672 -16.664 -10.373 1.00 20.24 H new ATOM 0 HA THR A 25 1.673 -15.659 -11.850 1.00 53.15 H new ATOM 0 HB THR A 25 1.329 -18.143 -12.080 1.00 21.42 H new ATOM 0 HG1 THR A 25 1.412 -18.063 -14.421 1.00 73.42 H new ATOM 0 HG21 THR A 25 -0.578 -18.938 -13.426 1.00 54.45 H new ATOM 0 HG22 THR A 25 -1.113 -18.193 -11.901 1.00 54.45 H new ATOM 0 HG23 THR A 25 -1.255 -17.292 -13.429 1.00 54.45 H new ATOM 294 N CYS A 26 0.081 -14.734 -13.781 1.00 73.44 N ATOM 295 CA CYS A 26 -0.753 -13.825 -14.559 1.00 21.25 C ATOM 296 C CYS A 26 -1.714 -14.601 -15.455 1.00 12.51 C ATOM 297 O CYS A 26 -1.332 -15.085 -16.521 1.00 15.40 O ATOM 298 CB CYS A 26 0.120 -12.900 -15.408 1.00 41.23 C ATOM 299 SG CYS A 26 -0.711 -11.364 -15.928 1.00 64.23 S ATOM 0 H CYS A 26 0.951 -15.005 -14.240 1.00 73.44 H new ATOM 0 HA CYS A 26 -1.339 -13.223 -13.864 1.00 21.25 H new ATOM 0 HB2 CYS A 26 1.015 -12.642 -14.842 1.00 41.23 H new ATOM 0 HB3 CYS A 26 0.448 -13.441 -16.295 1.00 41.23 H new ATOM 304 N HIS A 27 -2.963 -14.714 -15.015 1.00 75.01 N ATOM 305 CA HIS A 27 -3.980 -15.430 -15.778 1.00 14.44 C ATOM 306 C HIS A 27 -4.529 -14.558 -16.903 1.00 40.12 C ATOM 307 O HIS A 27 -5.409 -13.724 -16.684 1.00 63.54 O ATOM 308 CB HIS A 27 -5.119 -15.873 -14.859 1.00 12.22 C ATOM 309 CG HIS A 27 -4.746 -16.997 -13.942 1.00 12.21 C ATOM 310 ND1 HIS A 27 -5.417 -18.201 -13.916 1.00 33.12 N ATOM 311 CD2 HIS A 27 -3.764 -17.095 -13.016 1.00 63.20 C ATOM 312 CE1 HIS A 27 -4.865 -18.991 -13.012 1.00 40.13 C ATOM 313 NE2 HIS A 27 -3.859 -18.344 -12.452 1.00 40.33 N ATOM 0 H HIS A 27 -3.295 -14.320 -14.135 1.00 75.01 H new ATOM 0 HA HIS A 27 -3.515 -16.312 -16.219 1.00 14.44 H new ATOM 0 HB2 HIS A 27 -5.446 -15.021 -14.262 1.00 12.22 H new ATOM 0 HB3 HIS A 27 -5.969 -16.179 -15.469 1.00 12.22 H new ATOM 0 HD1 HIS A 27 -6.215 -18.444 -14.503 1.00 33.12 H new ATOM 0 HD2 HIS A 27 -3.040 -16.333 -12.767 1.00 63.20 H new ATOM 0 HE1 HIS A 27 -5.182 -19.995 -12.772 1.00 40.13 H new ATOM 321 N HIS A 28 -4.003 -14.755 -18.108 1.00 73.41 N ATOM 322 CA HIS A 28 -4.440 -13.987 -19.268 1.00 55.02 C ATOM 323 C HIS A 28 -5.959 -14.036 -19.411 1.00 43.53 C ATOM 324 O HIS A 28 -6.628 -14.826 -18.748 1.00 34.22 O ATOM 325 CB HIS A 28 -3.779 -14.522 -20.539 1.00 54.41 C ATOM 326 CG HIS A 28 -4.144 -15.940 -20.853 1.00 21.04 C ATOM 327 ND1 HIS A 28 -4.874 -16.841 -20.155 1.00 30.32 N flip ATOM 328 CD2 HIS A 28 -3.745 -16.582 -22.006 1.00 22.51 C flip ATOM 329 CE1 HIS A 28 -4.903 -18.000 -20.892 1.00 12.23 C flip ATOM 330 NE2 HIS A 28 -4.215 -17.817 -22.005 1.00 53.42 N flip ATOM 0 H HIS A 28 -3.274 -15.440 -18.306 1.00 73.41 H new ATOM 0 HA HIS A 28 -4.140 -12.950 -19.120 1.00 55.02 H new ATOM 0 HB2 HIS A 28 -4.061 -13.888 -21.380 1.00 54.41 H new ATOM 0 HB3 HIS A 28 -2.697 -14.449 -20.434 1.00 54.41 H new ATOM 0 HD1 HIS A 28 -5.320 -16.688 -19.250 1.00 30.32 H new ATOM 0 HD2 HIS A 28 -3.142 -16.144 -22.788 1.00 22.51 H new ATOM 0 HE1 HIS A 28 -5.406 -18.912 -20.608 1.00 12.23 H new ATOM 338 N GLU A 29 -6.494 -13.184 -20.281 1.00 20.31 N ATOM 339 CA GLU A 29 -7.933 -13.130 -20.509 1.00 32.22 C ATOM 340 C GLU A 29 -8.241 -12.823 -21.971 1.00 53.53 C ATOM 341 O GLU A 29 -7.876 -11.765 -22.485 1.00 31.04 O ATOM 342 CB GLU A 29 -8.575 -12.073 -19.608 1.00 32.23 C ATOM 343 CG GLU A 29 -8.838 -12.559 -18.192 1.00 51.30 C ATOM 344 CD GLU A 29 -9.666 -13.829 -18.155 1.00 41.41 C ATOM 345 OE1 GLU A 29 -9.363 -14.710 -17.323 1.00 43.43 O ATOM 346 OE2 GLU A 29 -10.616 -13.942 -18.957 1.00 50.23 O ATOM 0 H GLU A 29 -5.953 -12.523 -20.838 1.00 20.31 H new ATOM 0 HA GLU A 29 -8.351 -14.107 -20.265 1.00 32.22 H new ATOM 0 HB2 GLU A 29 -7.926 -11.198 -19.568 1.00 32.23 H new ATOM 0 HB3 GLU A 29 -9.516 -11.751 -20.053 1.00 32.23 H new ATOM 0 HG2 GLU A 29 -7.887 -12.735 -17.690 1.00 51.30 H new ATOM 0 HG3 GLU A 29 -9.353 -11.777 -17.634 1.00 51.30 H new