USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 Set 1.1: A 12 ASN : amide:sc= 0.636 X(o=1.7,f=1.8) USER MOD Set 1.2: A 15 THR OG1 : rot -176:sc= 1.03 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.78 K(o=-0.78,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 -2.999 4.610 5.064 1.00 0.00 N ATOM 110 CA ILE A 8 -3.917 3.959 6.043 1.00 0.00 C ATOM 111 C ILE A 8 -5.356 4.311 5.717 1.00 0.00 C ATOM 112 O ILE A 8 -5.606 5.371 5.182 1.00 0.00 O ATOM 113 CB ILE A 8 -3.534 4.463 7.444 1.00 0.00 C ATOM 114 CG1 ILE A 8 -2.348 3.601 7.913 1.00 0.00 C ATOM 115 CG2 ILE A 8 -4.670 4.486 8.442 1.00 0.00 C ATOM 116 CD1 ILE A 8 -2.796 2.422 8.748 1.00 0.00 C ATOM 0 HA ILE A 8 -3.825 2.874 5.999 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.257 5.515 7.380 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.797 3.241 7.045 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.661 4.216 8.494 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.305 4.855 9.400 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.461 5.142 8.078 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.064 3.478 8.568 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.926 1.843 9.056 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.324 2.781 9.631 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.462 1.791 8.159 1.00 0.00 H new ATOM 128 N ILE A 9 -6.266 3.435 6.032 1.00 0.00 N ATOM 129 CA ILE A 9 -7.687 3.725 5.769 1.00 0.00 C ATOM 130 C ILE A 9 -8.119 4.159 7.150 1.00 0.00 C ATOM 131 O ILE A 9 -7.685 3.655 8.169 1.00 0.00 O ATOM 132 CB ILE A 9 -8.389 2.448 5.326 1.00 0.00 C ATOM 133 CG1 ILE A 9 -8.484 2.417 3.796 1.00 0.00 C ATOM 134 CG2 ILE A 9 -9.712 2.191 6.009 1.00 0.00 C ATOM 135 CD1 ILE A 9 -9.702 3.161 3.290 1.00 0.00 C ATOM 0 H ILE A 9 -6.079 2.529 6.462 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.899 4.454 4.987 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.773 1.611 5.655 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.585 2.859 3.368 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.524 1.382 3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.141 1.262 5.633 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.556 2.110 7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.394 3.015 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.731 3.114 2.201 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.603 2.703 3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.650 4.203 3.607 1.00 0.00 H new ATOM 147 N TYR A 10 -8.988 5.098 7.098 1.00 0.00 N ATOM 148 CA TYR A 10 -9.558 5.694 8.309 1.00 0.00 C ATOM 149 C TYR A 10 -11.050 5.602 8.102 1.00 0.00 C ATOM 150 O TYR A 10 -11.602 6.424 7.395 1.00 0.00 O ATOM 151 CB TYR A 10 -9.078 7.149 8.402 1.00 0.00 C ATOM 152 CG TYR A 10 -9.006 7.483 9.879 1.00 0.00 C ATOM 153 CD1 TYR A 10 -8.007 6.898 10.626 1.00 0.00 C ATOM 154 CD2 TYR A 10 -9.907 8.335 10.483 1.00 0.00 C ATOM 155 CE1 TYR A 10 -7.904 7.155 11.964 1.00 0.00 C ATOM 156 CE2 TYR A 10 -9.800 8.592 11.830 1.00 0.00 C ATOM 157 CZ TYR A 10 -8.797 8.000 12.563 1.00 0.00 C ATOM 158 OH TYR A 10 -8.675 8.257 13.914 1.00 0.00 O ATOM 0 H TYR A 10 -9.343 5.495 6.228 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.264 5.201 9.236 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.103 7.267 7.929 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.766 7.819 7.886 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.301 6.232 10.151 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.691 8.797 9.902 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.121 6.693 12.546 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.502 9.257 12.311 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.381 8.876 14.194 1.00 0.00 H new ATOM 168 N CYS A 11 -11.676 4.615 8.691 1.00 0.00 N ATOM 169 CA CYS A 11 -13.128 4.486 8.522 1.00 0.00 C ATOM 170 C CYS A 11 -13.807 4.775 9.838 1.00 0.00 C ATOM 171 O CYS A 11 -13.540 4.163 10.857 1.00 0.00 O ATOM 172 CB CYS A 11 -13.470 3.111 8.111 1.00 0.00 C ATOM 173 SG CYS A 11 -12.776 2.447 6.579 1.00 0.00 S ATOM 0 H CYS A 11 -11.236 3.904 9.275 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.460 5.189 7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.174 2.444 8.921 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.556 3.053 8.031 1.00 0.00 H new ATOM 178 N ASN A 12 -14.696 5.709 9.750 1.00 0.00 N ATOM 179 CA ASN A 12 -15.460 6.128 10.935 1.00 0.00 C ATOM 180 C ASN A 12 -16.780 5.394 10.920 1.00 0.00 C ATOM 181 O ASN A 12 -17.837 5.970 10.757 1.00 0.00 O ATOM 182 CB ASN A 12 -15.688 7.619 10.891 1.00 0.00 C ATOM 183 CG ASN A 12 -16.137 8.043 12.285 1.00 0.00 C ATOM 184 OD1 ASN A 12 -15.456 7.837 13.269 1.00 0.00 O ATOM 185 ND2 ASN A 12 -17.269 8.641 12.462 1.00 0.00 N ATOM 0 H ASN A 12 -14.928 6.207 8.891 1.00 0.00 H new ATOM 0 HA ASN A 12 -14.913 5.893 11.848 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -14.775 8.140 10.605 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -16.445 7.872 10.149 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.558 8.919 13.400 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.874 8.835 11.664 1.00 0.00 H new ATOM 192 N ARG A 13 -16.638 4.104 11.083 1.00 0.00 N ATOM 193 CA ARG A 13 -17.805 3.161 11.116 1.00 0.00 C ATOM 194 C ARG A 13 -19.035 3.824 11.747 1.00 0.00 C ATOM 195 O ARG A 13 -20.134 3.735 11.241 1.00 0.00 O ATOM 196 CB ARG A 13 -17.394 1.919 11.913 1.00 0.00 C ATOM 197 CG ARG A 13 -16.776 0.823 11.010 1.00 0.00 C ATOM 198 CD ARG A 13 -15.712 1.360 10.015 1.00 0.00 C ATOM 199 NE ARG A 13 -15.097 0.152 9.377 1.00 0.00 N ATOM 200 CZ ARG A 13 -15.356 -0.133 8.136 1.00 0.00 C ATOM 201 NH1 ARG A 13 -16.412 -0.847 7.897 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.559 0.312 7.218 1.00 0.00 N ATOM 0 H ARG A 13 -15.733 3.648 11.199 1.00 0.00 H new ATOM 0 HA ARG A 13 -18.078 2.881 10.098 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -16.674 2.204 12.681 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.266 1.515 12.428 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.319 0.061 11.641 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.573 0.336 10.448 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.169 2.007 9.266 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.959 1.954 10.532 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.474 -0.448 9.918 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.001 -1.161 8.669 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.654 -1.095 6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.748 0.874 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.742 0.101 6.237 1.00 0.00 H new ATOM 216 N ARG A 14 -18.755 4.474 12.852 1.00 0.00 N ATOM 217 CA ARG A 14 -19.781 5.208 13.657 1.00 0.00 C ATOM 218 C ARG A 14 -20.718 5.984 12.722 1.00 0.00 C ATOM 219 O ARG A 14 -21.920 5.890 12.837 1.00 0.00 O ATOM 220 CB ARG A 14 -19.044 6.166 14.627 1.00 0.00 C ATOM 221 CG ARG A 14 -20.085 6.868 15.538 1.00 0.00 C ATOM 222 CD ARG A 14 -19.396 7.912 16.431 1.00 0.00 C ATOM 223 NE ARG A 14 -18.612 7.242 17.528 1.00 0.00 N ATOM 224 CZ ARG A 14 -17.314 7.335 17.550 1.00 0.00 C ATOM 225 NH1 ARG A 14 -16.784 8.487 17.839 1.00 0.00 N ATOM 226 NH2 ARG A 14 -16.628 6.267 17.279 1.00 0.00 N ATOM 0 H ARG A 14 -17.815 4.526 13.244 1.00 0.00 H new ATOM 0 HA ARG A 14 -20.388 4.509 14.232 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -18.329 5.610 15.233 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -18.477 6.907 14.064 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -20.847 7.350 14.926 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -20.593 6.129 16.157 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -18.731 8.531 15.828 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.143 8.576 16.865 1.00 0.00 H new ATOM 0 HE ARG A 14 -19.098 6.715 18.254 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -17.383 9.288 18.041 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -15.769 8.590 17.864 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.108 5.395 17.059 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.609 6.300 17.286 1.00 0.00 H new ATOM 240 N THR A 15 -20.144 6.737 11.826 1.00 0.00 N ATOM 241 CA THR A 15 -20.958 7.531 10.865 1.00 0.00 C ATOM 242 C THR A 15 -20.604 7.025 9.461 1.00 0.00 C ATOM 243 O THR A 15 -20.528 7.810 8.536 1.00 0.00 O ATOM 244 CB THR A 15 -20.590 9.017 11.032 1.00 0.00 C ATOM 245 OG1 THR A 15 -19.239 9.108 10.594 1.00 0.00 O ATOM 246 CG2 THR A 15 -20.486 9.376 12.494 1.00 0.00 C ATOM 0 H THR A 15 -19.135 6.837 11.718 1.00 0.00 H new ATOM 0 HA THR A 15 -22.029 7.424 11.035 1.00 0.00 H new ATOM 0 HB THR A 15 -21.320 9.639 10.514 1.00 0.00 H new ATOM 0 HG1 THR A 15 -18.912 10.022 10.730 1.00 0.00 H new ATOM 0 HG21 THR A 15 -20.225 10.430 12.592 1.00 0.00 H new ATOM 0 HG22 THR A 15 -21.443 9.192 12.983 1.00 0.00 H new ATOM 0 HG23 THR A 15 -19.715 8.766 12.964 1.00 0.00 H new ATOM 254 N GLY A 16 -20.397 5.736 9.389 1.00 0.00 N ATOM 255 CA GLY A 16 -20.038 4.985 8.144 1.00 0.00 C ATOM 256 C GLY A 16 -19.464 5.851 7.051 1.00 0.00 C ATOM 257 O GLY A 16 -20.000 5.933 5.961 1.00 0.00 O ATOM 0 H GLY A 16 -20.468 5.130 10.206 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.316 4.208 8.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -20.928 4.482 7.766 1.00 0.00 H new ATOM 261 N LYS A 17 -18.373 6.480 7.391 1.00 0.00 N ATOM 262 CA LYS A 17 -17.716 7.359 6.405 1.00 0.00 C ATOM 263 C LYS A 17 -16.249 7.040 6.565 1.00 0.00 C ATOM 264 O LYS A 17 -15.726 7.117 7.657 1.00 0.00 O ATOM 265 CB LYS A 17 -18.015 8.806 6.761 1.00 0.00 C ATOM 266 CG LYS A 17 -17.766 9.710 5.552 1.00 0.00 C ATOM 267 CD LYS A 17 -18.291 11.137 5.874 1.00 0.00 C ATOM 268 CE LYS A 17 -18.136 12.036 4.631 1.00 0.00 C ATOM 269 NZ LYS A 17 -18.662 13.416 4.898 1.00 0.00 N ATOM 0 H LYS A 17 -17.917 6.420 8.302 1.00 0.00 H new ATOM 0 HA LYS A 17 -18.051 7.211 5.378 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -19.050 8.901 7.088 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.387 9.120 7.595 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -16.702 9.744 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.272 9.312 4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -19.338 11.091 6.174 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -17.737 11.559 6.712 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -17.085 12.092 4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -18.671 11.595 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.547 14.002 4.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -19.670 13.361 5.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -18.134 13.842 5.686 1.00 0.00 H new ATOM 283 N CYS A 18 -15.641 6.660 5.487 1.00 0.00 N ATOM 284 CA CYS A 18 -14.197 6.324 5.486 1.00 0.00 C ATOM 285 C CYS A 18 -13.456 7.096 4.405 1.00 0.00 C ATOM 286 O CYS A 18 -14.027 7.670 3.494 1.00 0.00 O ATOM 287 CB CYS A 18 -14.035 4.841 5.234 1.00 0.00 C ATOM 288 SG CYS A 18 -12.406 4.102 5.479 1.00 0.00 S ATOM 0 H CYS A 18 -16.097 6.565 4.579 1.00 0.00 H new ATOM 0 HA CYS A 18 -13.777 6.596 6.455 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.739 4.316 5.880 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -14.338 4.644 4.206 1.00 0.00 H new ATOM 293 N GLN A 19 -12.176 7.051 4.598 1.00 0.00 N ATOM 294 CA GLN A 19 -11.184 7.713 3.702 1.00 0.00 C ATOM 295 C GLN A 19 -9.797 7.113 3.902 1.00 0.00 C ATOM 296 O GLN A 19 -9.635 6.175 4.652 1.00 0.00 O ATOM 297 CB GLN A 19 -11.147 9.194 4.037 1.00 0.00 C ATOM 298 CG GLN A 19 -11.195 9.408 5.589 1.00 0.00 C ATOM 299 CD GLN A 19 -12.626 9.807 5.941 1.00 0.00 C ATOM 300 OE1 GLN A 19 -13.410 9.108 6.549 1.00 0.00 O ATOM 301 NE2 GLN A 19 -13.009 10.980 5.543 1.00 0.00 N ATOM 0 H GLN A 19 -11.750 6.556 5.382 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.478 7.563 2.663 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.240 9.642 3.630 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.991 9.700 3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.909 8.496 6.113 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.492 10.184 5.893 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.363 11.581 5.031 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.956 11.302 5.742 1.00 0.00 H new