USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ 161:sc= -0.0375 (180deg=-0.342) USER MOD Single : A 18 ASN : amide:sc= -10.4! C(o=-10!,f=-5.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.878 0.902 6.362 1.00 0.00 N ATOM 60 CA LEU A 5 8.797 1.615 5.060 1.00 0.00 C ATOM 61 C LEU A 5 10.168 2.205 4.727 1.00 0.00 C ATOM 62 O LEU A 5 10.493 2.446 3.580 1.00 0.00 O ATOM 63 CB LEU A 5 7.764 2.740 5.151 1.00 0.00 C ATOM 64 CG LEU A 5 6.363 2.140 5.277 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.279 1.290 6.546 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.332 3.268 5.354 1.00 0.00 C ATOM 0 HA LEU A 5 8.497 0.917 4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.977 3.375 6.011 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.821 3.373 4.265 1.00 0.00 H new ATOM 0 HG LEU A 5 6.159 1.515 4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.280 0.864 6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.013 0.486 6.495 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.484 1.914 7.416 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.333 2.842 5.444 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.540 3.892 6.223 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.388 3.874 4.450 1.00 0.00 H new ATOM 78 N ALA A 6 10.978 2.432 5.723 1.00 0.00 N ATOM 79 CA ALA A 6 12.335 3.002 5.460 1.00 0.00 C ATOM 80 C ALA A 6 13.287 1.872 5.068 1.00 0.00 C ATOM 81 O ALA A 6 14.161 2.044 4.243 1.00 0.00 O ATOM 82 CB ALA A 6 12.871 3.707 6.714 1.00 0.00 C ATOM 0 H ALA A 6 10.764 2.250 6.703 1.00 0.00 H new ATOM 0 HA ALA A 6 12.264 3.729 4.651 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.860 4.117 6.507 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.195 4.515 6.994 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.940 2.991 7.533 1.00 0.00 H new ATOM 105 N LYS A 8 12.499 -0.715 3.424 1.00 0.00 N ATOM 106 CA LYS A 8 12.160 -1.156 2.042 1.00 0.00 C ATOM 107 C LYS A 8 12.641 -0.106 1.034 1.00 0.00 C ATOM 108 O LYS A 8 12.970 -0.424 -0.092 1.00 0.00 O ATOM 109 CB LYS A 8 10.646 -1.350 1.915 1.00 0.00 C ATOM 110 CG LYS A 8 10.211 -2.538 2.776 1.00 0.00 C ATOM 111 CD LYS A 8 8.686 -2.656 2.753 1.00 0.00 C ATOM 112 CE LYS A 8 8.268 -4.009 3.333 1.00 0.00 C ATOM 113 NZ LYS A 8 8.851 -4.169 4.696 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.656 -2.104 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.125 -0.447 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.377 -1.524 0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.663 -3.457 2.401 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.560 -2.405 3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.240 -1.847 3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.319 -2.558 1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.181 -4.076 3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.608 -4.816 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.329 -4.906 5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.851 -4.444 4.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.780 -3.269 5.212 1.00 0.00 H new ATOM 127 N ALA A 9 12.696 1.142 1.425 1.00 0.00 N ATOM 128 CA ALA A 9 13.171 2.192 0.483 1.00 0.00 C ATOM 129 C ALA A 9 14.694 2.280 0.571 1.00 0.00 C ATOM 130 O ALA A 9 15.368 2.578 -0.395 1.00 0.00 O ATOM 131 CB ALA A 9 12.555 3.540 0.866 1.00 0.00 C ATOM 0 H ALA A 9 12.433 1.475 2.352 1.00 0.00 H new ATOM 0 HA ALA A 9 12.873 1.940 -0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.903 4.308 0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.468 3.471 0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.854 3.801 1.881 1.00 0.00 H new ATOM 137 N ALA A 10 15.242 2.014 1.726 1.00 0.00 N ATOM 138 CA ALA A 10 16.721 2.069 1.881 1.00 0.00 C ATOM 139 C ALA A 10 17.347 0.938 1.067 1.00 0.00 C ATOM 140 O ALA A 10 18.449 1.054 0.563 1.00 0.00 O ATOM 141 CB ALA A 10 17.089 1.904 3.357 1.00 0.00 C ATOM 0 H ALA A 10 14.727 1.761 2.569 1.00 0.00 H new ATOM 0 HA ALA A 10 17.094 3.030 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.173 1.945 3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.634 2.707 3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.723 0.943 3.718 1.00 0.00 H new ATOM 164 N PHE A 12 15.938 -0.537 -1.818 1.00 0.00 N ATOM 165 CA PHE A 12 15.819 -0.157 -3.264 1.00 0.00 C ATOM 166 C PHE A 12 16.999 0.756 -3.596 1.00 0.00 C ATOM 167 O PHE A 12 17.469 0.799 -4.717 1.00 0.00 O ATOM 168 CB PHE A 12 14.494 0.589 -3.534 1.00 0.00 C ATOM 169 CG PHE A 12 13.330 -0.160 -2.883 1.00 0.00 C ATOM 170 CD1 PHE A 12 12.137 0.519 -2.581 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.432 -1.533 -2.587 1.00 0.00 C ATOM 172 CE1 PHE A 12 11.066 -0.163 -1.992 1.00 0.00 C ATOM 173 CE2 PHE A 12 12.358 -2.208 -1.997 1.00 0.00 C ATOM 174 CZ PHE A 12 11.177 -1.524 -1.701 1.00 0.00 C ATOM 0 HA PHE A 12 15.826 -1.053 -3.884 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.551 1.603 -3.139 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.327 0.674 -4.608 1.00 0.00 H new ATOM 0 HD1 PHE A 12 12.046 1.572 -2.804 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.342 -2.067 -2.816 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.152 0.365 -1.762 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.442 -3.260 -1.770 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.349 -2.048 -1.247 1.00 0.00 H new ATOM 184 N ALA A 13 17.493 1.475 -2.621 1.00 0.00 N ATOM 185 CA ALA A 13 18.662 2.374 -2.884 1.00 0.00 C ATOM 186 C ALA A 13 19.884 1.517 -3.240 1.00 0.00 C ATOM 187 O ALA A 13 20.476 1.675 -4.289 1.00 0.00 O ATOM 188 CB ALA A 13 18.981 3.222 -1.644 1.00 0.00 C ATOM 0 H ALA A 13 17.143 1.481 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 13 18.416 3.041 -3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.833 3.868 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.116 3.834 -1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.221 2.567 -0.807 1.00 0.00 H new ATOM 194 N ARG A 14 20.268 0.609 -2.378 1.00 0.00 N ATOM 195 CA ARG A 14 21.447 -0.251 -2.678 1.00 0.00 C ATOM 196 C ARG A 14 21.350 -0.780 -4.114 1.00 0.00 C ATOM 197 O ARG A 14 22.331 -0.837 -4.829 1.00 0.00 O ATOM 198 CB ARG A 14 21.471 -1.433 -1.704 1.00 0.00 C ATOM 199 CG ARG A 14 21.492 -0.917 -0.263 1.00 0.00 C ATOM 200 CD ARG A 14 22.800 -0.166 -0.003 1.00 0.00 C ATOM 201 NE ARG A 14 23.035 -0.069 1.467 1.00 0.00 N ATOM 202 CZ ARG A 14 22.167 0.541 2.228 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.522 -0.127 3.146 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 21.947 1.817 2.074 1.00 0.00 N ATOM 0 H ARG A 14 19.815 0.428 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 14 22.359 0.336 -2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.596 -2.064 -1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.348 -2.052 -1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.642 -0.257 -0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.395 -1.750 0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.631 -0.685 -0.481 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.752 0.831 -0.441 1.00 0.00 H new ATOM 0 HE ARG A 14 23.874 -0.479 1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.696 -1.125 3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.844 0.349 3.741 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.453 2.339 1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.269 2.293 2.669 1.00 0.00 H new ATOM 235 N LEU A 16 19.763 0.650 -6.550 1.00 0.00 N ATOM 236 CA LEU A 16 19.881 1.818 -7.470 1.00 0.00 C ATOM 237 C LEU A 16 21.356 2.052 -7.805 1.00 0.00 C ATOM 238 O LEU A 16 21.702 2.394 -8.918 1.00 0.00 O ATOM 239 CB LEU A 16 19.307 3.067 -6.786 1.00 0.00 C ATOM 240 CG LEU A 16 18.232 3.713 -7.668 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.754 3.859 -9.099 1.00 0.00 C ATOM 242 CD2 LEU A 16 16.971 2.843 -7.666 1.00 0.00 C ATOM 0 HA LEU A 16 19.326 1.619 -8.387 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.880 2.797 -5.820 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.106 3.783 -6.592 1.00 0.00 H new ATOM 0 HG LEU A 16 17.990 4.699 -7.272 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.986 4.319 -9.721 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.645 4.487 -9.099 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.003 2.876 -9.497 1.00 0.00 H new ATOM 0 HD21 LEU A 16 16.209 3.305 -8.294 1.00 0.00 H new ATOM 0 HD22 LEU A 16 17.211 1.854 -8.055 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.594 2.750 -6.647 1.00 0.00 H new ATOM 254 N ALA A 17 22.226 1.871 -6.850 1.00 0.00 N ATOM 255 CA ALA A 17 23.678 2.085 -7.115 1.00 0.00 C ATOM 256 C ALA A 17 24.214 0.949 -7.989 1.00 0.00 C ATOM 257 O ALA A 17 25.142 1.125 -8.752 1.00 0.00 O ATOM 258 CB ALA A 17 24.440 2.108 -5.789 1.00 0.00 C ATOM 0 H ALA A 17 21.995 1.585 -5.899 1.00 0.00 H new ATOM 0 HA ALA A 17 23.814 3.035 -7.632 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.501 2.264 -5.982 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.061 2.918 -5.166 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.301 1.158 -5.273 1.00 0.00 H new ATOM 264 N ASN A 18 23.637 -0.218 -7.884 1.00 0.00 N ATOM 265 CA ASN A 18 24.122 -1.364 -8.712 1.00 0.00 C ATOM 266 C ASN A 18 23.504 -1.279 -10.110 1.00 0.00 C ATOM 267 O ASN A 18 23.540 -2.224 -10.873 1.00 0.00 O ATOM 268 CB ASN A 18 23.716 -2.690 -8.060 1.00 0.00 C ATOM 269 CG ASN A 18 23.637 -2.513 -6.542 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.082 -3.343 -5.849 1.00 0.00 O ATOM 271 ND2 ASN A 18 24.178 -1.461 -5.991 1.00 0.00 N ATOM 0 H ASN A 18 22.855 -0.429 -7.264 1.00 0.00 H new ATOM 0 HA ASN A 18 25.209 -1.317 -8.784 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.752 -3.018 -8.449 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.440 -3.466 -8.309 1.00 0.00 H new ATOM 0 HD21 ASN A 18 24.135 -1.336 -4.980 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.644 -0.764 -6.572 1.00 0.00 H new ATOM 278 N TYR A 19 22.939 -0.154 -10.452 1.00 0.00 N ATOM 279 CA TYR A 19 22.321 -0.007 -11.795 1.00 0.00 C ATOM 280 C TYR A 19 23.387 0.429 -12.802 1.00 0.00 C ATOM 281 O TYR A 19 23.250 0.208 -13.990 1.00 0.00 O ATOM 282 CB TYR A 19 21.219 1.048 -11.727 1.00 0.00 C ATOM 283 CG TYR A 19 20.978 1.606 -13.104 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.722 0.740 -14.171 1.00 0.00 C ATOM 285 CD2 TYR A 19 21.011 2.988 -13.314 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.499 1.256 -15.453 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.788 3.507 -14.595 1.00 0.00 C ATOM 288 CZ TYR A 19 20.531 2.640 -15.665 1.00 0.00 C ATOM 289 OH TYR A 19 20.312 3.151 -16.929 1.00 0.00 O ATOM 0 H TYR A 19 22.880 0.671 -9.855 1.00 0.00 H new ATOM 0 HA TYR A 19 21.896 -0.960 -12.110 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.302 0.608 -11.335 1.00 0.00 H new ATOM 0 HB3 TYR A 19 21.506 1.847 -11.044 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.696 -0.327 -14.006 1.00 0.00 H new ATOM 0 HD2 TYR A 19 21.209 3.655 -12.488 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.302 0.587 -16.278 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.814 4.574 -14.758 1.00 0.00 H new ATOM 0 HH TYR A 19 20.368 4.129 -16.901 1.00 0.00 H new