USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 6 THR OG1 : rot 180:sc= -0.0978 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.708 K(o=-0.71,f=-2.9!) USER MOD Single : A 14 ASN : amide:sc= 0.387 X(o=0.39,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -0.954 -17.981 -0.490 1.00 0.00 N ATOM 64 CA ALA A 5 -1.942 -16.955 -0.045 1.00 0.00 C ATOM 65 C ALA A 5 -2.398 -16.104 -1.221 1.00 0.00 C ATOM 66 O ALA A 5 -3.560 -15.817 -1.376 1.00 0.00 O ATOM 67 CB ALA A 5 -1.188 -16.067 0.936 1.00 0.00 C ATOM 0 HA ALA A 5 -2.823 -17.423 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.853 -15.287 1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.833 -16.669 1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.337 -15.609 0.432 1.00 0.00 H new ATOM 73 N THR A 6 -1.477 -15.678 -2.030 1.00 0.00 N ATOM 74 CA THR A 6 -1.833 -14.806 -3.179 1.00 0.00 C ATOM 75 C THR A 6 -2.967 -15.416 -3.999 1.00 0.00 C ATOM 76 O THR A 6 -3.890 -14.728 -4.373 1.00 0.00 O ATOM 77 CB THR A 6 -0.543 -14.718 -3.985 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.209 -16.011 -4.471 1.00 0.00 O ATOM 79 CG2 THR A 6 0.573 -14.210 -3.071 1.00 0.00 C ATOM 0 H THR A 6 -0.484 -15.897 -1.945 1.00 0.00 H new ATOM 0 HA THR A 6 -2.196 -13.826 -2.870 1.00 0.00 H new ATOM 0 HB THR A 6 -0.670 -14.037 -4.826 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.619 -15.961 -4.992 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.503 -14.142 -3.635 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.309 -13.225 -2.687 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.704 -14.901 -2.238 1.00 0.00 H new ATOM 87 N CYS A 7 -2.944 -16.690 -4.267 1.00 0.00 N ATOM 88 CA CYS A 7 -4.079 -17.272 -5.037 1.00 0.00 C ATOM 89 C CYS A 7 -5.376 -16.818 -4.370 1.00 0.00 C ATOM 90 O CYS A 7 -6.280 -16.311 -5.004 1.00 0.00 O ATOM 91 CB CYS A 7 -3.912 -18.789 -4.932 1.00 0.00 C ATOM 92 SG CYS A 7 -5.002 -19.598 -6.128 1.00 0.00 S ATOM 0 H CYS A 7 -2.208 -17.342 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.101 -16.962 -6.082 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.875 -19.066 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.150 -19.123 -3.922 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.860 -20.887 -6.042 1.00 0.00 H new ATOM 97 N ALA A 8 -5.446 -16.975 -3.077 1.00 0.00 N ATOM 98 CA ALA A 8 -6.648 -16.533 -2.315 1.00 0.00 C ATOM 99 C ALA A 8 -6.629 -15.022 -2.154 1.00 0.00 C ATOM 100 O ALA A 8 -7.566 -14.319 -2.462 1.00 0.00 O ATOM 101 CB ALA A 8 -6.447 -17.149 -0.939 1.00 0.00 C ATOM 0 H ALA A 8 -4.711 -17.396 -2.509 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.579 -16.820 -2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.285 -16.882 -0.295 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.391 -18.234 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.521 -16.774 -0.504 1.00 0.00 H new ATOM 107 N THR A 9 -5.537 -14.552 -1.643 1.00 0.00 N ATOM 108 CA THR A 9 -5.333 -13.111 -1.385 1.00 0.00 C ATOM 109 C THR A 9 -5.463 -12.295 -2.677 1.00 0.00 C ATOM 110 O THR A 9 -5.629 -11.092 -2.662 1.00 0.00 O ATOM 111 CB THR A 9 -3.916 -13.070 -0.822 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.945 -13.479 0.541 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.323 -11.662 -0.913 1.00 0.00 C ATOM 0 H THR A 9 -4.742 -15.136 -1.382 1.00 0.00 H new ATOM 0 HA THR A 9 -6.070 -12.677 -0.709 1.00 0.00 H new ATOM 0 HB THR A 9 -3.292 -13.743 -1.410 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.037 -13.457 0.909 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.313 -11.666 -0.504 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.291 -11.347 -1.956 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.942 -10.969 -0.344 1.00 0.00 H new ATOM 121 N GLN A 10 -5.372 -12.925 -3.801 1.00 0.00 N ATOM 122 CA GLN A 10 -5.476 -12.152 -5.061 1.00 0.00 C ATOM 123 C GLN A 10 -6.728 -11.281 -5.005 1.00 0.00 C ATOM 124 O GLN A 10 -6.763 -10.189 -5.539 1.00 0.00 O ATOM 125 CB GLN A 10 -5.576 -13.190 -6.179 1.00 0.00 C ATOM 126 CG GLN A 10 -4.648 -12.784 -7.326 1.00 0.00 C ATOM 127 CD GLN A 10 -3.459 -13.747 -7.383 1.00 0.00 C ATOM 128 OE1 GLN A 10 -3.606 -14.927 -7.132 1.00 0.00 O ATOM 129 NE2 GLN A 10 -2.278 -13.290 -7.701 1.00 0.00 N ATOM 0 H GLN A 10 -5.232 -13.930 -3.907 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.623 -11.493 -5.224 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.300 -14.175 -5.803 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.604 -13.261 -6.535 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.191 -12.802 -8.271 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.296 -11.763 -7.180 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.154 -12.300 -7.912 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.479 -13.923 -7.739 1.00 0.00 H new ATOM 138 N ARG A 11 -7.754 -11.746 -4.347 1.00 0.00 N ATOM 139 CA ARG A 11 -8.995 -10.930 -4.242 1.00 0.00 C ATOM 140 C ARG A 11 -8.876 -9.913 -3.095 1.00 0.00 C ATOM 141 O ARG A 11 -9.205 -8.758 -3.257 1.00 0.00 O ATOM 142 CB ARG A 11 -10.134 -11.926 -3.989 1.00 0.00 C ATOM 143 CG ARG A 11 -9.822 -12.815 -2.783 1.00 0.00 C ATOM 144 CD ARG A 11 -10.750 -12.438 -1.627 1.00 0.00 C ATOM 145 NE ARG A 11 -12.117 -12.766 -2.118 1.00 0.00 N ATOM 146 CZ ARG A 11 -13.101 -12.914 -1.273 1.00 0.00 C ATOM 147 NH1 ARG A 11 -12.893 -12.773 0.008 1.00 0.00 N ATOM 148 NH2 ARG A 11 -14.295 -13.203 -1.711 1.00 0.00 N ATOM 0 H ARG A 11 -7.786 -12.652 -3.879 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.177 -10.352 -5.148 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.064 -11.385 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.285 -12.545 -4.873 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.956 -13.864 -3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.781 -12.691 -2.485 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.508 -13.000 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.662 -11.381 -1.377 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.285 -12.875 -3.118 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.960 -12.547 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.664 -12.889 0.666 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.458 -13.313 -2.712 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.065 -13.319 -1.053 1.00 0.00 H new ATOM 162 N LEU A 12 -8.407 -10.319 -1.938 1.00 0.00 N ATOM 163 CA LEU A 12 -8.272 -9.349 -0.811 1.00 0.00 C ATOM 164 C LEU A 12 -7.092 -8.457 -1.029 1.00 0.00 C ATOM 165 O LEU A 12 -7.040 -7.364 -0.508 1.00 0.00 O ATOM 166 CB LEU A 12 -8.180 -10.191 0.481 1.00 0.00 C ATOM 167 CG LEU A 12 -6.755 -10.260 1.072 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.782 -10.720 0.022 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.286 -8.916 1.572 1.00 0.00 C ATOM 0 H LEU A 12 -8.115 -11.274 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.126 -8.675 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.854 -9.771 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.527 -11.203 0.271 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.794 -10.961 1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.780 -10.765 0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.070 -11.710 -0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.789 -10.019 -0.813 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.279 -9.010 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.278 -8.203 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.961 -8.562 2.351 1.00 0.00 H new ATOM 181 N ALA A 13 -6.156 -8.872 -1.808 1.00 0.00 N ATOM 182 CA ALA A 13 -5.008 -7.987 -2.055 1.00 0.00 C ATOM 183 C ALA A 13 -5.547 -6.600 -2.261 1.00 0.00 C ATOM 184 O ALA A 13 -5.028 -5.624 -1.778 1.00 0.00 O ATOM 185 CB ALA A 13 -4.415 -8.507 -3.343 1.00 0.00 C ATOM 0 H ALA A 13 -6.133 -9.775 -2.281 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.275 -7.965 -1.248 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.546 -7.906 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.111 -9.545 -3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.159 -8.445 -4.137 1.00 0.00 H new ATOM 191 N ASN A 14 -6.648 -6.573 -2.931 1.00 0.00 N ATOM 192 CA ASN A 14 -7.373 -5.326 -3.205 1.00 0.00 C ATOM 193 C ASN A 14 -7.794 -4.665 -1.892 1.00 0.00 C ATOM 194 O ASN A 14 -7.603 -3.489 -1.670 1.00 0.00 O ATOM 195 CB ASN A 14 -8.600 -5.836 -3.942 1.00 0.00 C ATOM 196 CG ASN A 14 -8.233 -6.189 -5.381 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.013 -5.319 -6.201 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.154 -7.447 -5.721 1.00 0.00 N ATOM 0 H ASN A 14 -7.093 -7.406 -3.317 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.793 -4.585 -3.756 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.001 -6.713 -3.434 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.382 -5.077 -3.933 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.907 -7.702 -6.677 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.339 -8.175 -5.030 1.00 0.00 H new ATOM 205 N PHE A 15 -8.365 -5.447 -1.028 1.00 0.00 N ATOM 206 CA PHE A 15 -8.829 -4.949 0.293 1.00 0.00 C ATOM 207 C PHE A 15 -7.677 -4.241 0.997 1.00 0.00 C ATOM 208 O PHE A 15 -7.851 -3.276 1.713 1.00 0.00 O ATOM 209 CB PHE A 15 -9.256 -6.261 0.992 1.00 0.00 C ATOM 210 CG PHE A 15 -8.760 -6.413 2.412 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.684 -5.337 3.291 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.414 -7.689 2.849 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.248 -5.546 4.604 1.00 0.00 C ATOM 214 CE2 PHE A 15 -7.985 -7.907 4.150 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.898 -6.833 5.037 1.00 0.00 C ATOM 0 H PHE A 15 -8.535 -6.440 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.636 -4.216 0.268 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.345 -6.317 0.994 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.894 -7.104 0.403 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.960 -4.346 2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.481 -8.522 2.165 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.181 -4.712 5.287 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.720 -8.902 4.475 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.563 -6.992 6.051 1.00 0.00 H new ATOM 225 N LEU A 16 -6.505 -4.731 0.798 1.00 0.00 N ATOM 226 CA LEU A 16 -5.314 -4.145 1.453 1.00 0.00 C ATOM 227 C LEU A 16 -4.662 -3.054 0.609 1.00 0.00 C ATOM 228 O LEU A 16 -4.420 -1.960 1.075 1.00 0.00 O ATOM 229 CB LEU A 16 -4.421 -5.360 1.562 1.00 0.00 C ATOM 230 CG LEU A 16 -5.064 -6.332 2.530 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.123 -7.505 2.795 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.388 -5.619 3.843 1.00 0.00 C ATOM 0 H LEU A 16 -6.311 -5.531 0.196 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.532 -3.649 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.291 -5.826 0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.430 -5.073 1.913 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.987 -6.711 2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.593 -8.199 3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.911 -8.020 1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.192 -7.135 3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.850 -6.323 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.469 -5.229 4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.076 -4.796 3.650 1.00 0.00 H new ATOM 244 N VAL A 17 -4.373 -3.336 -0.622 1.00 0.00 N ATOM 245 CA VAL A 17 -3.735 -2.304 -1.478 1.00 0.00 C ATOM 246 C VAL A 17 -4.706 -1.143 -1.649 1.00 0.00 C ATOM 247 O VAL A 17 -4.322 0.009 -1.676 1.00 0.00 O ATOM 248 CB VAL A 17 -3.435 -3.020 -2.791 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.340 -4.057 -2.533 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.690 -3.735 -3.293 1.00 0.00 C ATOM 0 H VAL A 17 -4.549 -4.233 -1.075 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.821 -1.882 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.112 -2.297 -3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.110 -4.581 -3.460 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.444 -3.556 -2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.685 -4.773 -1.787 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.468 -4.244 -4.231 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.014 -4.465 -2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.484 -3.006 -3.455 1.00 0.00 H new ATOM 260 N ARG A 18 -5.968 -1.441 -1.716 1.00 0.00 N ATOM 261 CA ARG A 18 -6.981 -0.366 -1.830 1.00 0.00 C ATOM 262 C ARG A 18 -7.118 0.310 -0.465 1.00 0.00 C ATOM 263 O ARG A 18 -7.646 1.397 -0.341 1.00 0.00 O ATOM 264 CB ARG A 18 -8.264 -1.098 -2.206 1.00 0.00 C ATOM 265 CG ARG A 18 -9.328 -0.087 -2.641 1.00 0.00 C ATOM 266 CD ARG A 18 -10.511 -0.830 -3.268 1.00 0.00 C ATOM 267 NE ARG A 18 -11.318 0.227 -3.942 1.00 0.00 N ATOM 268 CZ ARG A 18 -12.117 0.990 -3.243 1.00 0.00 C ATOM 269 NH1 ARG A 18 -12.206 0.841 -1.949 1.00 0.00 N ATOM 270 NH2 ARG A 18 -12.829 1.905 -3.842 1.00 0.00 N ATOM 0 H ARG A 18 -6.343 -2.389 -1.697 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.731 0.405 -2.559 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.068 -1.804 -3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.625 -1.678 -1.357 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.664 0.496 -1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.905 0.617 -3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.172 -1.582 -3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.097 -1.350 -2.510 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.247 0.355 -4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.651 0.127 -1.479 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.831 1.439 -1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.761 2.023 -4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.453 2.502 -3.299 1.00 0.00 H new