USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 41.679 32.893 8.001 1.00 0.00 N ATOM 125 CA GLY A 9 41.046 34.177 8.391 1.00 0.00 C ATOM 126 C GLY A 9 42.072 35.306 8.602 1.00 0.00 C ATOM 127 O GLY A 9 42.922 35.222 9.492 1.00 0.00 O ATOM 0 HA2 GLY A 9 40.336 34.476 7.620 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.477 34.033 9.309 1.00 0.00 H new ATOM 131 N TYR A 10 41.981 36.372 7.793 1.00 0.00 N ATOM 132 CA TYR A 10 42.879 37.554 7.916 1.00 0.00 C ATOM 133 C TYR A 10 42.366 38.553 9.008 1.00 0.00 C ATOM 134 O TYR A 10 41.581 39.465 8.733 1.00 0.00 O ATOM 135 CB TYR A 10 43.166 38.155 6.502 1.00 0.00 C ATOM 136 CG TYR A 10 42.012 38.831 5.730 1.00 0.00 C ATOM 137 CD1 TYR A 10 41.103 38.061 4.995 1.00 0.00 C ATOM 138 CD2 TYR A 10 41.844 40.220 5.786 1.00 0.00 C ATOM 139 CE1 TYR A 10 40.016 38.668 4.370 1.00 0.00 C ATOM 140 CE2 TYR A 10 40.760 40.824 5.157 1.00 0.00 C ATOM 141 CZ TYR A 10 39.842 40.047 4.459 1.00 0.00 C ATOM 142 OH TYR A 10 38.772 40.646 3.849 1.00 0.00 O ATOM 0 H TYR A 10 41.296 36.450 7.041 1.00 0.00 H new ATOM 0 HA TYR A 10 43.856 37.255 8.296 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.964 38.890 6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.556 37.352 5.876 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.245 36.994 4.912 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.560 40.826 6.321 1.00 0.00 H new ATOM 0 HE1 TYR A 10 39.308 38.069 3.816 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.632 41.895 5.211 1.00 0.00 H new ATOM 0 HH TYR A 10 38.801 41.612 4.011 1.00 0.00 H new ATOM 152 N GLU A 11 42.809 38.362 10.264 1.00 0.00 N ATOM 153 CA GLU A 11 42.430 39.245 11.403 1.00 0.00 C ATOM 154 C GLU A 11 43.626 40.171 11.792 1.00 0.00 C ATOM 155 O GLU A 11 44.450 39.856 12.655 1.00 0.00 O ATOM 156 CB GLU A 11 41.768 38.423 12.546 1.00 0.00 C ATOM 157 CG GLU A 11 42.611 37.375 13.319 1.00 0.00 C ATOM 158 CD GLU A 11 41.825 36.668 14.413 1.00 0.00 C ATOM 159 OE1 GLU A 11 41.190 35.632 14.122 1.00 0.00 O ATOM 160 OE2 GLU A 11 41.844 37.143 15.568 1.00 0.00 O ATOM 0 H GLU A 11 43.435 37.600 10.526 1.00 0.00 H new ATOM 0 HA GLU A 11 41.644 39.943 11.113 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.379 39.133 13.276 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.910 37.903 12.120 1.00 0.00 H new ATOM 0 HG2 GLU A 11 42.992 36.634 12.616 1.00 0.00 H new ATOM 0 HG3 GLU A 11 43.476 37.868 13.762 1.00 0.00 H new ATOM 167 N VAL A 12 43.723 41.326 11.109 1.00 0.00 N ATOM 168 CA VAL A 12 44.763 42.363 11.382 1.00 0.00 C ATOM 169 C VAL A 12 44.104 43.761 11.152 1.00 0.00 C ATOM 170 O VAL A 12 43.848 44.167 10.013 1.00 0.00 O ATOM 171 CB VAL A 12 46.123 42.189 10.605 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.980 41.012 11.121 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.031 42.074 9.065 1.00 0.00 C ATOM 0 H VAL A 12 43.088 41.577 10.351 1.00 0.00 H new ATOM 0 HA VAL A 12 45.084 42.250 12.418 1.00 0.00 H new ATOM 0 HB VAL A 12 46.605 43.141 10.826 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.901 40.951 10.541 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.222 41.172 12.172 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.422 40.082 11.015 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.032 41.958 8.648 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.425 41.207 8.800 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.571 42.975 8.660 1.00 0.00 H new ATOM 183 N HIS A 13 43.815 44.503 12.236 1.00 0.00 N ATOM 184 CA HIS A 13 43.153 45.841 12.144 1.00 0.00 C ATOM 185 C HIS A 13 44.158 47.010 11.885 1.00 0.00 C ATOM 186 O HIS A 13 43.987 47.750 10.914 1.00 0.00 O ATOM 187 CB HIS A 13 42.251 46.083 13.389 1.00 0.00 C ATOM 188 CG HIS A 13 40.964 45.256 13.434 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.837 44.066 14.136 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.756 45.591 12.795 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.526 43.778 13.843 1.00 0.00 C ATOM 192 NE2 HIS A 13 38.797 44.629 13.054 1.00 0.00 N ATOM 0 H HIS A 13 44.024 44.210 13.190 1.00 0.00 H new ATOM 0 HA HIS A 13 42.512 45.830 11.262 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.833 45.869 14.286 1.00 0.00 H new ATOM 0 HB3 HIS A 13 41.986 47.140 13.425 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.600 46.472 12.190 1.00 0.00 H new ATOM 0 HE1 HIS A 13 39.070 42.881 14.235 1.00 0.00 H new ATOM 0 HE2 HIS A 13 37.826 44.570 12.746 1.00 0.00 H new ATOM 200 N HIS A 14 45.195 47.182 12.728 1.00 0.00 N ATOM 201 CA HIS A 14 46.243 48.219 12.516 1.00 0.00 C ATOM 202 C HIS A 14 47.388 47.682 11.602 1.00 0.00 C ATOM 203 O HIS A 14 48.012 46.655 11.893 1.00 0.00 O ATOM 204 CB HIS A 14 46.827 48.688 13.876 1.00 0.00 C ATOM 205 CG HIS A 14 45.879 49.511 14.745 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.708 50.880 14.607 1.00 0.00 N ATOM 207 CD2 HIS A 14 45.068 49.006 15.775 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.766 51.081 15.584 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.332 50.027 16.345 1.00 0.00 N ATOM 0 H HIS A 14 45.336 46.618 13.566 1.00 0.00 H new ATOM 0 HA HIS A 14 45.775 49.069 12.018 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.140 47.810 14.440 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.722 49.279 13.684 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.026 47.970 16.077 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.366 52.070 15.753 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.659 50.003 17.111 1.00 0.00 H new ATOM 217 N GLN A 15 47.693 48.420 10.525 1.00 0.00 N ATOM 218 CA GLN A 15 48.818 48.091 9.612 1.00 0.00 C ATOM 219 C GLN A 15 50.110 48.830 10.088 1.00 0.00 C ATOM 220 O GLN A 15 50.358 49.983 9.724 1.00 0.00 O ATOM 221 CB GLN A 15 48.323 48.437 8.181 1.00 0.00 C ATOM 222 CG GLN A 15 49.243 47.996 7.015 1.00 0.00 C ATOM 223 CD GLN A 15 48.631 48.170 5.614 1.00 0.00 C ATOM 224 OE1 GLN A 15 47.544 48.696 5.394 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.327 47.724 4.603 1.00 0.00 N ATOM 0 H GLN A 15 47.176 49.257 10.256 1.00 0.00 H new ATOM 0 HA GLN A 15 49.104 47.039 9.615 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.344 47.980 8.037 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.183 49.516 8.118 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.170 48.567 7.065 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.506 46.948 7.154 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.233 47.283 4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 15 48.965 47.816 3.654 1.00 0.00 H new ATOM 234 N LYS A 16 50.935 48.158 10.918 1.00 0.00 N ATOM 235 CA LYS A 16 52.252 48.709 11.368 1.00 0.00 C ATOM 236 C LYS A 16 53.395 48.226 10.406 1.00 0.00 C ATOM 237 O LYS A 16 54.238 47.393 10.748 1.00 0.00 O ATOM 238 CB LYS A 16 52.474 48.365 12.874 1.00 0.00 C ATOM 239 CG LYS A 16 51.607 49.157 13.893 1.00 0.00 C ATOM 240 CD LYS A 16 51.899 48.760 15.362 1.00 0.00 C ATOM 241 CE LYS A 16 51.122 49.549 16.442 1.00 0.00 C ATOM 242 NZ LYS A 16 49.717 49.071 16.587 1.00 0.00 N ATOM 0 H LYS A 16 50.722 47.234 11.295 1.00 0.00 H new ATOM 0 HA LYS A 16 52.264 49.797 11.305 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.282 47.301 13.015 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.524 48.534 13.113 1.00 0.00 H new ATOM 0 HG2 LYS A 16 51.789 50.224 13.766 1.00 0.00 H new ATOM 0 HG3 LYS A 16 50.552 48.985 13.677 1.00 0.00 H new ATOM 0 HD2 LYS A 16 51.676 47.700 15.483 1.00 0.00 H new ATOM 0 HD3 LYS A 16 52.966 48.884 15.546 1.00 0.00 H new ATOM 0 HE2 LYS A 16 51.636 49.455 17.398 1.00 0.00 H new ATOM 0 HE3 LYS A 16 51.119 50.608 16.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.235 49.628 17.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.217 49.184 15.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.718 48.067 16.859 1.00 0.00 H new ATOM 256 N LEU A 17 53.380 48.769 9.177 1.00 0.00 N ATOM 257 CA LEU A 17 54.327 48.436 8.076 1.00 0.00 C ATOM 258 C LEU A 17 54.156 49.588 7.041 1.00 0.00 C ATOM 259 O LEU A 17 53.036 49.866 6.591 1.00 0.00 O ATOM 260 CB LEU A 17 54.049 47.028 7.453 1.00 0.00 C ATOM 261 CG LEU A 17 55.145 46.424 6.522 1.00 0.00 C ATOM 262 CD1 LEU A 17 55.012 44.891 6.443 1.00 0.00 C ATOM 263 CD2 LEU A 17 55.124 46.965 5.078 1.00 0.00 C ATOM 0 H LEU A 17 52.693 49.472 8.905 1.00 0.00 H new ATOM 0 HA LEU A 17 55.354 48.366 8.436 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.877 46.327 8.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.121 47.089 6.885 1.00 0.00 H new ATOM 0 HG LEU A 17 56.087 46.725 6.980 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.787 44.492 5.788 1.00 0.00 H new ATOM 0 HD12 LEU A 17 55.124 44.464 7.440 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.031 44.631 6.045 1.00 0.00 H new ATOM 0 HD21 LEU A 17 55.918 46.492 4.501 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.160 46.742 4.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 55.278 48.044 5.091 1.00 0.00 H new ATOM 275 N VAL A 18 55.256 50.256 6.645 1.00 0.00 N ATOM 276 CA VAL A 18 55.212 51.355 5.631 1.00 0.00 C ATOM 277 C VAL A 18 54.839 50.821 4.198 1.00 0.00 C ATOM 278 O VAL A 18 55.683 50.309 3.456 1.00 0.00 O ATOM 279 CB VAL A 18 56.510 52.231 5.753 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.837 51.566 5.315 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.382 53.593 5.037 1.00 0.00 C ATOM 0 H VAL A 18 56.191 50.062 7.005 1.00 0.00 H new ATOM 0 HA VAL A 18 54.390 52.041 5.837 1.00 0.00 H new ATOM 0 HB VAL A 18 56.578 52.369 6.832 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.658 52.271 5.447 1.00 0.00 H new ATOM 0 HG12 VAL A 18 58.018 50.680 5.924 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.771 51.278 4.266 1.00 0.00 H new ATOM 0 HG21 VAL A 18 57.309 54.155 5.155 1.00 0.00 H new ATOM 0 HG22 VAL A 18 56.189 53.430 3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.558 54.157 5.473 1.00 0.00 H new ATOM 291 N PHE A 19 53.540 50.902 3.840 1.00 0.00 N ATOM 292 CA PHE A 19 53.018 50.360 2.558 1.00 0.00 C ATOM 293 C PHE A 19 53.346 51.342 1.394 1.00 0.00 C ATOM 294 O PHE A 19 52.803 52.451 1.321 1.00 0.00 O ATOM 295 CB PHE A 19 51.493 50.085 2.704 1.00 0.00 C ATOM 296 CG PHE A 19 50.863 49.273 1.550 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.840 47.874 1.597 1.00 0.00 C ATOM 298 CD2 PHE A 19 50.303 49.928 0.447 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.252 47.143 0.566 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.729 49.195 -0.591 1.00 0.00 C ATOM 301 CZ PHE A 19 49.701 47.805 -0.528 1.00 0.00 C ATOM 0 H PHE A 19 52.826 51.340 4.422 1.00 0.00 H new ATOM 0 HA PHE A 19 53.502 49.414 2.316 1.00 0.00 H new ATOM 0 HB2 PHE A 19 51.323 49.551 3.639 1.00 0.00 H new ATOM 0 HB3 PHE A 19 50.973 51.040 2.783 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.281 47.358 2.437 1.00 0.00 H new ATOM 0 HD2 PHE A 19 50.316 51.007 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.224 46.065 0.616 1.00 0.00 H new ATOM 0 HE2 PHE A 19 49.306 49.706 -1.444 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.251 47.238 -1.330 1.00 0.00 H new ATOM 311 N PHE A 20 54.234 50.918 0.486 1.00 0.00 N ATOM 312 CA PHE A 20 54.610 51.722 -0.702 1.00 0.00 C ATOM 313 C PHE A 20 53.642 51.422 -1.886 1.00 0.00 C ATOM 314 O PHE A 20 53.644 50.326 -2.457 1.00 0.00 O ATOM 315 CB PHE A 20 56.123 51.553 -1.035 1.00 0.00 C ATOM 316 CG PHE A 20 56.664 50.143 -1.348 1.00 0.00 C ATOM 317 CD1 PHE A 20 56.641 49.648 -2.656 1.00 0.00 C ATOM 318 CD2 PHE A 20 57.185 49.346 -0.323 1.00 0.00 C ATOM 319 CE1 PHE A 20 57.112 48.367 -2.934 1.00 0.00 C ATOM 320 CE2 PHE A 20 57.664 48.067 -0.602 1.00 0.00 C ATOM 321 CZ PHE A 20 57.624 47.578 -1.907 1.00 0.00 C ATOM 0 H PHE A 20 54.712 50.019 0.545 1.00 0.00 H new ATOM 0 HA PHE A 20 54.489 52.783 -0.485 1.00 0.00 H new ATOM 0 HB2 PHE A 20 56.345 52.189 -1.892 1.00 0.00 H new ATOM 0 HB3 PHE A 20 56.692 51.945 -0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 20 56.256 50.263 -3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 20 57.216 49.723 0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 20 57.080 47.986 -3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.066 47.455 0.192 1.00 0.00 H new ATOM 0 HZ PHE A 20 57.991 46.585 -2.122 1.00 0.00 H new ATOM 331 N ALA A 21 52.823 52.412 -2.276 1.00 0.00 N ATOM 332 CA ALA A 21 52.021 52.325 -3.526 1.00 0.00 C ATOM 333 C ALA A 21 52.819 52.839 -4.773 1.00 0.00 C ATOM 334 O ALA A 21 52.500 53.869 -5.375 1.00 0.00 O ATOM 335 CB ALA A 21 50.696 53.052 -3.226 1.00 0.00 C ATOM 0 H ALA A 21 52.693 53.279 -1.755 1.00 0.00 H new ATOM 0 HA ALA A 21 51.796 51.298 -3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 21 50.058 53.024 -4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 21 50.190 52.558 -2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 21 50.902 54.089 -2.960 1.00 0.00 H new ATOM 341 N GLU A 22 53.867 52.080 -5.141 1.00 0.00 N ATOM 342 CA GLU A 22 54.763 52.386 -6.290 1.00 0.00 C ATOM 343 C GLU A 22 54.563 51.321 -7.413 1.00 0.00 C ATOM 344 O GLU A 22 54.460 50.115 -7.147 1.00 0.00 O ATOM 345 CB GLU A 22 56.248 52.383 -5.825 1.00 0.00 C ATOM 346 CG GLU A 22 56.666 53.497 -4.832 1.00 0.00 C ATOM 347 CD GLU A 22 58.136 53.445 -4.444 1.00 0.00 C ATOM 348 OE1 GLU A 22 58.487 52.668 -3.531 1.00 0.00 O ATOM 349 OE2 GLU A 22 58.939 54.188 -5.045 1.00 0.00 O ATOM 0 H GLU A 22 54.125 51.225 -4.648 1.00 0.00 H new ATOM 0 HA GLU A 22 54.514 53.373 -6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 22 56.459 51.418 -5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 22 56.882 52.459 -6.708 1.00 0.00 H new ATOM 0 HG2 GLU A 22 56.450 54.469 -5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 22 56.058 53.416 -3.931 1.00 0.00 H new