USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 9 GLN : amide:sc= -1.96 K(o=-2,f=-11!) USER MOD Single : A 12 SER OG : rot -69:sc= 0.425 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.11) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 7.122 5.885 -15.593 1.00 0.00 N ATOM 105 CA GLY A 7 6.190 6.453 -16.552 1.00 0.00 C ATOM 106 C GLY A 7 5.092 7.249 -15.844 1.00 0.00 C ATOM 107 O GLY A 7 3.913 6.917 -15.950 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.726 7.102 -17.244 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.742 5.656 -17.145 1.00 0.00 H new ATOM 111 N GLU A 8 5.519 8.286 -15.138 1.00 0.00 N ATOM 112 CA GLU A 8 4.587 9.132 -14.413 1.00 0.00 C ATOM 113 C GLU A 8 4.929 10.608 -14.631 1.00 0.00 C ATOM 114 O GLU A 8 6.037 10.935 -15.054 1.00 0.00 O ATOM 115 CB GLU A 8 4.577 8.786 -12.923 1.00 0.00 C ATOM 116 CG GLU A 8 3.339 9.365 -12.234 1.00 0.00 C ATOM 117 CD GLU A 8 2.807 8.406 -11.167 1.00 0.00 C ATOM 118 OE1 GLU A 8 3.491 8.155 -10.164 1.00 0.00 O ATOM 119 OE2 GLU A 8 1.638 7.916 -11.408 1.00 0.00 O ATOM 0 H GLU A 8 6.498 8.559 -15.053 1.00 0.00 H new ATOM 0 HA GLU A 8 3.585 8.950 -14.801 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.595 7.703 -12.797 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.478 9.177 -12.449 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.587 10.322 -11.776 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.563 9.558 -12.975 1.00 0.00 H new ATOM 127 N GLN A 9 3.958 11.458 -14.334 1.00 0.00 N ATOM 128 CA GLN A 9 4.143 12.890 -14.492 1.00 0.00 C ATOM 129 C GLN A 9 2.951 13.648 -13.903 1.00 0.00 C ATOM 130 O GLN A 9 1.806 13.393 -14.272 1.00 0.00 O ATOM 131 CB GLN A 9 4.353 13.257 -15.962 1.00 0.00 C ATOM 132 CG GLN A 9 3.855 14.675 -16.250 1.00 0.00 C ATOM 133 CD GLN A 9 2.382 14.664 -16.665 1.00 0.00 C ATOM 134 OE1 GLN A 9 1.504 15.109 -15.944 1.00 0.00 O ATOM 135 NE2 GLN A 9 2.161 14.132 -17.864 1.00 0.00 N ATOM 0 H GLN A 9 3.040 11.182 -13.985 1.00 0.00 H new ATOM 0 HA GLN A 9 5.040 13.183 -13.947 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.411 13.182 -16.212 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.824 12.546 -16.597 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.982 15.296 -15.363 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.456 15.122 -17.042 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.942 13.778 -18.416 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.211 14.078 -18.231 1.00 0.00 H new ATOM 144 N ILE A 10 3.261 14.563 -12.997 1.00 0.00 N ATOM 145 CA ILE A 10 2.230 15.359 -12.353 1.00 0.00 C ATOM 146 C ILE A 10 2.296 16.794 -12.880 1.00 0.00 C ATOM 147 O ILE A 10 2.421 17.739 -12.103 1.00 0.00 O ATOM 148 CB ILE A 10 2.346 15.257 -10.831 1.00 0.00 C ATOM 149 CG1 ILE A 10 3.689 14.648 -10.423 1.00 0.00 C ATOM 150 CG2 ILE A 10 1.164 14.486 -10.242 1.00 0.00 C ATOM 151 CD1 ILE A 10 3.783 14.496 -8.904 1.00 0.00 C ATOM 0 H ILE A 10 4.212 14.771 -12.693 1.00 0.00 H new ATOM 0 HA ILE A 10 1.241 14.973 -12.600 1.00 0.00 H new ATOM 0 HB ILE A 10 2.311 16.265 -10.417 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.810 13.674 -10.898 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.502 15.280 -10.780 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.271 14.428 -9.159 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.235 15.001 -10.488 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.142 13.479 -10.659 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.747 14.061 -8.641 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.686 15.475 -8.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.983 13.844 -8.553 1.00 0.00 H new ATOM 163 N ARG A 11 2.210 16.911 -14.197 1.00 0.00 N ATOM 164 CA ARG A 11 2.258 18.215 -14.837 1.00 0.00 C ATOM 165 C ARG A 11 0.853 18.816 -14.925 1.00 0.00 C ATOM 166 O ARG A 11 0.512 19.463 -15.914 1.00 0.00 O ATOM 167 CB ARG A 11 2.852 18.116 -16.244 1.00 0.00 C ATOM 168 CG ARG A 11 3.459 19.452 -16.677 1.00 0.00 C ATOM 169 CD ARG A 11 4.614 19.237 -17.657 1.00 0.00 C ATOM 170 NE ARG A 11 5.804 18.733 -16.935 1.00 0.00 N ATOM 171 CZ ARG A 11 6.678 19.516 -16.288 1.00 0.00 C ATOM 172 NH1 ARG A 11 6.501 20.844 -16.269 1.00 0.00 N ATOM 173 NH2 ARG A 11 7.728 18.970 -15.659 1.00 0.00 N ATOM 0 H ARG A 11 2.107 16.124 -14.838 1.00 0.00 H new ATOM 0 HA ARG A 11 2.895 18.859 -14.230 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.618 17.340 -16.266 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.077 17.819 -16.950 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.692 20.070 -17.143 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.816 19.994 -15.801 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.319 18.526 -18.429 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.854 20.174 -18.160 1.00 0.00 H new ATOM 0 HE ARG A 11 5.969 17.726 -16.930 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.701 21.259 -16.747 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.166 21.440 -15.777 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.862 17.959 -15.673 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.394 19.566 -15.166 1.00 0.00 H new ATOM 187 N SER A 12 0.077 18.580 -13.878 1.00 0.00 N ATOM 188 CA SER A 12 -1.283 19.089 -13.824 1.00 0.00 C ATOM 189 C SER A 12 -1.935 18.701 -12.496 1.00 0.00 C ATOM 190 O SER A 12 -2.653 17.706 -12.420 1.00 0.00 O ATOM 191 CB SER A 12 -2.114 18.565 -14.997 1.00 0.00 C ATOM 192 OG SER A 12 -3.513 18.690 -14.758 1.00 0.00 O ATOM 0 H SER A 12 0.364 18.043 -13.060 1.00 0.00 H new ATOM 0 HA SER A 12 -1.245 20.176 -13.898 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.850 19.113 -15.902 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.869 17.518 -15.176 1.00 0.00 H new ATOM 0 HG SER A 12 -3.781 18.067 -14.050 1.00 0.00 H new ATOM 198 N ILE A 13 -1.662 19.508 -11.481 1.00 0.00 N ATOM 199 CA ILE A 13 -2.213 19.262 -10.160 1.00 0.00 C ATOM 200 C ILE A 13 -1.981 20.491 -9.278 1.00 0.00 C ATOM 201 O ILE A 13 -0.906 21.087 -9.308 1.00 0.00 O ATOM 202 CB ILE A 13 -1.643 17.969 -9.574 1.00 0.00 C ATOM 203 CG1 ILE A 13 -2.480 17.490 -8.385 1.00 0.00 C ATOM 204 CG2 ILE A 13 -0.168 18.136 -9.206 1.00 0.00 C ATOM 205 CD1 ILE A 13 -3.618 16.578 -8.847 1.00 0.00 C ATOM 0 H ILE A 13 -1.066 20.333 -11.547 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.291 19.110 -10.219 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.697 17.195 -10.339 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.844 16.955 -7.680 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.890 18.349 -7.855 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.212 17.202 -8.792 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.402 18.396 -10.098 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.065 18.929 -8.466 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.197 16.252 -7.983 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.266 17.124 -9.533 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -3.203 15.707 -9.355 1.00 0.00 H new ATOM 217 N SER A 14 -3.008 20.833 -8.513 1.00 0.00 N ATOM 218 CA SER A 14 -2.929 21.980 -7.625 1.00 0.00 C ATOM 219 C SER A 14 -2.793 21.510 -6.175 1.00 0.00 C ATOM 220 O SER A 14 -3.789 21.377 -5.466 1.00 0.00 O ATOM 221 CB SER A 14 -4.157 22.880 -7.778 1.00 0.00 C ATOM 222 OG SER A 14 -3.813 24.171 -8.275 1.00 0.00 O ATOM 0 H SER A 14 -3.898 20.336 -8.490 1.00 0.00 H new ATOM 0 HA SER A 14 -2.049 22.563 -7.896 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.870 22.409 -8.455 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.654 22.983 -6.813 1.00 0.00 H new ATOM 0 HG SER A 14 -4.623 24.715 -8.360 1.00 0.00 H new ATOM 228 N ASP A 15 -1.552 21.272 -5.778 1.00 0.00 N ATOM 229 CA ASP A 15 -1.273 20.820 -4.425 1.00 0.00 C ATOM 230 C ASP A 15 0.025 21.464 -3.935 1.00 0.00 C ATOM 231 O ASP A 15 0.668 20.955 -3.018 1.00 0.00 O ATOM 232 CB ASP A 15 -1.093 19.301 -4.378 1.00 0.00 C ATOM 233 CG ASP A 15 -2.179 18.545 -3.610 1.00 0.00 C ATOM 234 OD1 ASP A 15 -3.372 18.873 -3.701 1.00 0.00 O ATOM 235 OD2 ASP A 15 -1.753 17.569 -2.883 1.00 0.00 O ATOM 0 H ASP A 15 -0.728 21.383 -6.369 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.115 21.104 -3.794 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.061 18.922 -5.400 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.127 19.078 -3.925 1.00 0.00 H new ATOM 241 N LEU A 16 0.373 22.575 -4.567 1.00 0.00 N ATOM 242 CA LEU A 16 1.582 23.295 -4.206 1.00 0.00 C ATOM 243 C LEU A 16 1.752 23.269 -2.686 1.00 0.00 C ATOM 244 O LEU A 16 2.766 22.792 -2.179 1.00 0.00 O ATOM 245 CB LEU A 16 1.564 24.705 -4.799 1.00 0.00 C ATOM 246 CG LEU A 16 2.823 25.131 -5.557 1.00 0.00 C ATOM 247 CD1 LEU A 16 2.474 26.054 -6.726 1.00 0.00 C ATOM 248 CD2 LEU A 16 3.844 25.767 -4.610 1.00 0.00 C ATOM 0 H LEU A 16 -0.162 22.994 -5.328 1.00 0.00 H new ATOM 0 HA LEU A 16 2.458 22.806 -4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.713 24.782 -5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.393 25.416 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 16 3.286 24.239 -5.979 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.387 26.342 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.811 25.532 -7.416 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.975 26.947 -6.348 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.729 26.061 -5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.405 26.647 -4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.126 25.047 -3.842 1.00 0.00 H new ATOM 260 N HIS A 17 0.743 23.788 -2.001 1.00 0.00 N ATOM 261 CA HIS A 17 0.768 23.830 -0.549 1.00 0.00 C ATOM 262 C HIS A 17 -0.212 22.797 0.011 1.00 0.00 C ATOM 263 O HIS A 17 -0.783 22.995 1.083 1.00 0.00 O ATOM 264 CB HIS A 17 0.491 25.246 -0.042 1.00 0.00 C ATOM 265 CG HIS A 17 1.707 25.950 0.511 1.00 0.00 C ATOM 266 ND1 HIS A 17 1.622 27.013 1.393 1.00 0.00 N ATOM 267 CD2 HIS A 17 3.037 25.731 0.299 1.00 0.00 C ATOM 268 CE1 HIS A 17 2.851 27.409 1.691 1.00 0.00 C ATOM 269 NE2 HIS A 17 3.726 26.613 1.011 1.00 0.00 N ATOM 0 H HIS A 17 -0.097 24.183 -2.425 1.00 0.00 H new ATOM 0 HA HIS A 17 1.763 23.567 -0.191 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.081 25.839 -0.859 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.273 25.200 0.734 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.457 24.969 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.114 28.219 2.355 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.743 26.684 1.045 1.00 0.00 H new ATOM 277 N GLN A 18 -0.377 21.717 -0.739 1.00 0.00 N ATOM 278 CA GLN A 18 -1.278 20.653 -0.331 1.00 0.00 C ATOM 279 C GLN A 18 -0.646 19.287 -0.608 1.00 0.00 C ATOM 280 O GLN A 18 0.039 19.109 -1.613 1.00 0.00 O ATOM 281 CB GLN A 18 -2.632 20.783 -1.031 1.00 0.00 C ATOM 282 CG GLN A 18 -3.768 20.891 -0.012 1.00 0.00 C ATOM 283 CD GLN A 18 -4.977 20.060 -0.448 1.00 0.00 C ATOM 284 OE1 GLN A 18 -5.422 20.112 -1.583 1.00 0.00 O ATOM 285 NE2 GLN A 18 -5.482 19.293 0.515 1.00 0.00 N ATOM 0 H GLN A 18 0.098 21.556 -1.627 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.451 20.741 0.742 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.630 21.663 -1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.797 19.919 -1.675 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.420 20.550 0.963 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.061 21.935 0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.061 19.297 1.444 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.290 18.701 0.324 1.00 0.00 H new