USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= -0.0127 (180deg=-0.165) USER MOD Single : A 14 MET CE :methyl -176:sc= 0 (180deg=-0.0564) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 12.962 4.970 12.380 1.00 33.22 N ATOM 23 CA ALA A 3 12.921 3.713 11.642 1.00 12.44 C ATOM 24 C ALA A 3 13.394 3.905 10.205 1.00 31.04 C ATOM 25 O ALA A 3 13.748 2.942 9.526 1.00 40.20 O ATOM 26 CB ALA A 3 11.514 3.134 11.664 1.00 1.12 C ATOM 0 HA ALA A 3 13.598 3.011 12.129 1.00 12.44 H new ATOM 0 HB1 ALA A 3 11.498 2.196 11.109 1.00 1.12 H new ATOM 0 HB2 ALA A 3 11.212 2.951 12.695 1.00 1.12 H new ATOM 0 HB3 ALA A 3 10.823 3.840 11.203 1.00 1.12 H new ATOM 32 N GLU A 4 13.396 5.154 9.749 1.00 20.34 N ATOM 33 CA GLU A 4 13.824 5.470 8.392 1.00 64.42 C ATOM 34 C GLU A 4 15.347 5.477 8.289 1.00 31.35 C ATOM 35 O GLU A 4 15.909 5.249 7.218 1.00 14.54 O ATOM 36 CB GLU A 4 13.267 6.828 7.960 1.00 30.25 C ATOM 37 CG GLU A 4 11.768 6.819 7.712 1.00 41.33 C ATOM 38 CD GLU A 4 11.351 7.794 6.627 1.00 21.14 C ATOM 39 OE1 GLU A 4 11.618 9.004 6.783 1.00 23.15 O ATOM 40 OE2 GLU A 4 10.758 7.347 5.624 1.00 51.25 O ATOM 0 H GLU A 4 13.106 5.962 10.299 1.00 20.34 H new ATOM 0 HA GLU A 4 13.435 4.698 7.728 1.00 64.42 H new ATOM 0 HB2 GLU A 4 13.495 7.566 8.729 1.00 30.25 H new ATOM 0 HB3 GLU A 4 13.776 7.147 7.050 1.00 30.25 H new ATOM 0 HG2 GLU A 4 11.456 5.813 7.431 1.00 41.33 H new ATOM 0 HG3 GLU A 4 11.249 7.067 8.638 1.00 41.33 H new ATOM 47 N ALA A 5 16.008 5.740 9.412 1.00 63.02 N ATOM 48 CA ALA A 5 17.465 5.776 9.450 1.00 70.53 C ATOM 49 C ALA A 5 18.034 4.448 9.940 1.00 51.33 C ATOM 50 O ALA A 5 19.250 4.257 9.973 1.00 52.42 O ATOM 51 CB ALA A 5 17.942 6.916 10.336 1.00 2.14 C ATOM 0 H ALA A 5 15.558 5.931 10.307 1.00 63.02 H new ATOM 0 HA ALA A 5 17.826 5.944 8.435 1.00 70.53 H new ATOM 0 HB1 ALA A 5 19.032 6.931 10.355 1.00 2.14 H new ATOM 0 HB2 ALA A 5 17.573 7.863 9.941 1.00 2.14 H new ATOM 0 HB3 ALA A 5 17.563 6.773 11.348 1.00 2.14 H new ATOM 57 N TYR A 6 17.148 3.535 10.320 1.00 71.41 N ATOM 58 CA TYR A 6 17.562 2.226 10.811 1.00 5.04 C ATOM 59 C TYR A 6 17.045 1.114 9.904 1.00 44.24 C ATOM 60 O TYR A 6 17.822 0.425 9.243 1.00 3.31 O ATOM 61 CB TYR A 6 17.057 2.011 12.239 1.00 70.51 C ATOM 62 CG TYR A 6 17.041 0.559 12.663 1.00 5.32 C ATOM 63 CD1 TYR A 6 15.942 -0.249 12.403 1.00 73.01 C ATOM 64 CD2 TYR A 6 18.126 -0.003 13.325 1.00 32.21 C ATOM 65 CE1 TYR A 6 15.923 -1.575 12.789 1.00 34.33 C ATOM 66 CE2 TYR A 6 18.116 -1.329 13.714 1.00 41.33 C ATOM 67 CZ TYR A 6 17.012 -2.111 13.444 1.00 43.42 C ATOM 68 OH TYR A 6 16.998 -3.431 13.831 1.00 62.13 O ATOM 0 H TYR A 6 16.138 3.677 10.298 1.00 71.41 H new ATOM 0 HA TYR A 6 18.652 2.194 10.809 1.00 5.04 H new ATOM 0 HB2 TYR A 6 17.687 2.575 12.927 1.00 70.51 H new ATOM 0 HB3 TYR A 6 16.049 2.417 12.324 1.00 70.51 H new ATOM 0 HD1 TYR A 6 15.087 0.167 11.890 1.00 73.01 H new ATOM 0 HD2 TYR A 6 18.991 0.607 13.539 1.00 32.21 H new ATOM 0 HE1 TYR A 6 15.060 -2.189 12.579 1.00 34.33 H new ATOM 0 HE2 TYR A 6 18.968 -1.751 14.227 1.00 41.33 H new ATOM 0 HH TYR A 6 17.842 -3.650 14.279 1.00 62.13 H new ATOM 78 N ALA A 7 15.727 0.946 9.876 1.00 3.44 N ATOM 79 CA ALA A 7 15.105 -0.079 9.048 1.00 13.14 C ATOM 80 C ALA A 7 15.684 -0.072 7.638 1.00 63.30 C ATOM 81 O ALA A 7 15.584 -1.060 6.909 1.00 14.43 O ATOM 82 CB ALA A 7 13.597 0.123 9.003 1.00 43.13 C ATOM 0 H ALA A 7 15.069 1.507 10.418 1.00 3.44 H new ATOM 0 HA ALA A 7 15.318 -1.050 9.494 1.00 13.14 H new ATOM 0 HB1 ALA A 7 13.145 -0.650 8.381 1.00 43.13 H new ATOM 0 HB2 ALA A 7 13.191 0.060 10.013 1.00 43.13 H new ATOM 0 HB3 ALA A 7 13.374 1.104 8.583 1.00 43.13 H new ATOM 88 N LYS A 8 16.291 1.047 7.258 1.00 50.01 N ATOM 89 CA LYS A 8 16.888 1.183 5.935 1.00 52.04 C ATOM 90 C LYS A 8 17.690 -0.062 5.569 1.00 50.21 C ATOM 91 O LYS A 8 17.289 -0.837 4.701 1.00 71.30 O ATOM 92 CB LYS A 8 17.791 2.418 5.884 1.00 33.41 C ATOM 93 CG LYS A 8 17.999 2.962 4.482 1.00 52.05 C ATOM 94 CD LYS A 8 17.452 4.373 4.344 1.00 10.12 C ATOM 95 CE LYS A 8 17.341 4.788 2.885 1.00 3.42 C ATOM 96 NZ LYS A 8 16.249 4.059 2.182 1.00 5.43 N ATOM 0 H LYS A 8 16.382 1.874 7.848 1.00 50.01 H new ATOM 0 HA LYS A 8 16.082 1.300 5.211 1.00 52.04 H new ATOM 0 HB2 LYS A 8 17.358 3.200 6.508 1.00 33.41 H new ATOM 0 HB3 LYS A 8 18.760 2.167 6.315 1.00 33.41 H new ATOM 0 HG2 LYS A 8 19.063 2.958 4.243 1.00 52.05 H new ATOM 0 HG3 LYS A 8 17.508 2.308 3.761 1.00 52.05 H new ATOM 0 HD2 LYS A 8 16.471 4.432 4.816 1.00 10.12 H new ATOM 0 HD3 LYS A 8 18.102 5.070 4.873 1.00 10.12 H new ATOM 0 HE2 LYS A 8 17.158 5.861 2.826 1.00 3.42 H new ATOM 0 HE3 LYS A 8 18.288 4.598 2.380 1.00 3.42 H new ATOM 0 HZ1 LYS A 8 16.024 4.546 1.291 1.00 5.43 H new ATOM 0 HZ2 LYS A 8 16.557 3.087 1.977 1.00 5.43 H new ATOM 0 HZ3 LYS A 8 15.403 4.034 2.786 1.00 5.43 H new ATOM 110 N ARG A 9 18.824 -0.247 6.237 1.00 34.13 N ATOM 111 CA ARG A 9 19.681 -1.398 5.982 1.00 24.14 C ATOM 112 C ARG A 9 18.910 -2.702 6.164 1.00 52.13 C ATOM 113 O ARG A 9 18.764 -3.484 5.224 1.00 64.30 O ATOM 114 CB ARG A 9 20.892 -1.375 6.917 1.00 64.41 C ATOM 115 CG ARG A 9 20.603 -0.753 8.273 1.00 25.12 C ATOM 116 CD ARG A 9 21.241 0.622 8.402 1.00 32.55 C ATOM 117 NE ARG A 9 20.280 1.695 8.164 1.00 51.03 N ATOM 118 CZ ARG A 9 20.623 2.910 7.750 1.00 31.20 C ATOM 119 NH1 ARG A 9 21.897 3.204 7.530 1.00 31.31 N ATOM 120 NH2 ARG A 9 19.690 3.834 7.555 1.00 24.50 N ATOM 0 H ARG A 9 19.170 0.385 6.959 1.00 34.13 H new ATOM 0 HA ARG A 9 20.025 -1.341 4.949 1.00 24.14 H new ATOM 0 HB2 ARG A 9 21.247 -2.395 7.063 1.00 64.41 H new ATOM 0 HB3 ARG A 9 21.700 -0.822 6.438 1.00 64.41 H new ATOM 0 HG2 ARG A 9 19.525 -0.670 8.414 1.00 25.12 H new ATOM 0 HG3 ARG A 9 20.979 -1.405 9.061 1.00 25.12 H new ATOM 0 HD2 ARG A 9 21.667 0.732 9.399 1.00 32.55 H new ATOM 0 HD3 ARG A 9 22.064 0.708 7.692 1.00 32.55 H new ATOM 0 HE ARG A 9 19.291 1.501 8.324 1.00 51.03 H new ATOM 0 HH11 ARG A 9 22.617 2.497 7.679 1.00 31.31 H new ATOM 0 HH12 ARG A 9 22.157 4.138 7.212 1.00 31.31 H new ATOM 0 HH21 ARG A 9 18.709 3.611 7.723 1.00 24.50 H new ATOM 0 HH22 ARG A 9 19.954 4.766 7.237 1.00 24.50 H new ATOM 134 N ILE A 10 18.418 -2.929 7.377 1.00 3.42 N ATOM 135 CA ILE A 10 17.662 -4.137 7.681 1.00 54.21 C ATOM 136 C ILE A 10 16.817 -4.571 6.488 1.00 52.21 C ATOM 137 O ILE A 10 17.104 -5.581 5.846 1.00 52.32 O ATOM 138 CB ILE A 10 16.742 -3.934 8.900 1.00 44.12 C ATOM 139 CG1 ILE A 10 17.401 -2.994 9.912 1.00 51.23 C ATOM 140 CG2 ILE A 10 16.416 -5.272 9.546 1.00 25.10 C ATOM 141 CD1 ILE A 10 18.840 -3.347 10.218 1.00 75.34 C ATOM 0 H ILE A 10 18.530 -2.292 8.166 1.00 3.42 H new ATOM 0 HA ILE A 10 18.390 -4.915 7.911 1.00 54.21 H new ATOM 0 HB ILE A 10 15.811 -3.479 8.563 1.00 44.12 H new ATOM 0 HG12 ILE A 10 17.359 -1.974 9.529 1.00 51.23 H new ATOM 0 HG13 ILE A 10 16.827 -3.010 10.838 1.00 51.23 H new ATOM 0 HG21 ILE A 10 15.765 -5.112 10.406 1.00 25.10 H new ATOM 0 HG22 ILE A 10 15.911 -5.912 8.823 1.00 25.10 H new ATOM 0 HG23 ILE A 10 17.338 -5.752 9.873 1.00 25.10 H new ATOM 0 HD11 ILE A 10 19.242 -2.639 10.942 1.00 75.34 H new ATOM 0 HD12 ILE A 10 18.888 -4.355 10.631 1.00 75.34 H new ATOM 0 HD13 ILE A 10 19.428 -3.302 9.302 1.00 75.34 H new ATOM 153 N ALA A 11 15.775 -3.800 6.196 1.00 53.51 N ATOM 154 CA ALA A 11 14.890 -4.102 5.078 1.00 41.25 C ATOM 155 C ALA A 11 15.666 -4.706 3.912 1.00 73.01 C ATOM 156 O ALA A 11 15.255 -5.714 3.338 1.00 21.11 O ATOM 157 CB ALA A 11 14.156 -2.846 4.631 1.00 32.21 C ATOM 0 H ALA A 11 15.523 -2.961 6.719 1.00 53.51 H new ATOM 0 HA ALA A 11 14.158 -4.837 5.414 1.00 41.25 H new ATOM 0 HB1 ALA A 11 13.499 -3.087 3.795 1.00 32.21 H new ATOM 0 HB2 ALA A 11 13.563 -2.457 5.459 1.00 32.21 H new ATOM 0 HB3 ALA A 11 14.880 -2.093 4.318 1.00 32.21 H new ATOM 163 N GLU A 12 16.788 -4.083 3.567 1.00 2.43 N ATOM 164 CA GLU A 12 17.620 -4.559 2.468 1.00 34.43 C ATOM 165 C GLU A 12 18.155 -5.959 2.758 1.00 13.35 C ATOM 166 O GLU A 12 17.844 -6.913 2.047 1.00 64.34 O ATOM 167 CB GLU A 12 18.784 -3.597 2.225 1.00 14.41 C ATOM 168 CG GLU A 12 18.591 -2.704 1.011 1.00 44.32 C ATOM 169 CD GLU A 12 19.903 -2.327 0.350 1.00 3.13 C ATOM 170 OE1 GLU A 12 20.879 -2.055 1.082 1.00 74.53 O ATOM 171 OE2 GLU A 12 19.955 -2.303 -0.897 1.00 71.01 O ATOM 0 H GLU A 12 17.142 -3.247 4.033 1.00 2.43 H new ATOM 0 HA GLU A 12 17.002 -4.603 1.571 1.00 34.43 H new ATOM 0 HB2 GLU A 12 18.918 -2.972 3.108 1.00 14.41 H new ATOM 0 HB3 GLU A 12 19.701 -4.173 2.100 1.00 14.41 H new ATOM 0 HG2 GLU A 12 17.957 -3.214 0.286 1.00 44.32 H new ATOM 0 HG3 GLU A 12 18.066 -1.797 1.311 1.00 44.32 H new ATOM 178 N ALA A 13 18.961 -6.071 3.809 1.00 60.41 N ATOM 179 CA ALA A 13 19.539 -7.353 4.195 1.00 55.13 C ATOM 180 C ALA A 13 18.467 -8.435 4.279 1.00 1.32 C ATOM 181 O ALA A 13 18.744 -9.614 4.064 1.00 64.12 O ATOM 182 CB ALA A 13 20.268 -7.225 5.524 1.00 53.51 C ATOM 0 H ALA A 13 19.228 -5.290 4.408 1.00 60.41 H new ATOM 0 HA ALA A 13 20.255 -7.646 3.428 1.00 55.13 H new ATOM 0 HB1 ALA A 13 20.694 -8.190 5.800 1.00 53.51 H new ATOM 0 HB2 ALA A 13 21.066 -6.489 5.432 1.00 53.51 H new ATOM 0 HB3 ALA A 13 19.566 -6.905 6.294 1.00 53.51 H new ATOM 188 N MET A 14 17.243 -8.025 4.595 1.00 72.02 N ATOM 189 CA MET A 14 16.130 -8.960 4.707 1.00 34.42 C ATOM 190 C MET A 14 15.358 -9.047 3.394 1.00 31.43 C ATOM 191 O MET A 14 14.176 -9.388 3.380 1.00 34.21 O ATOM 192 CB MET A 14 15.190 -8.535 5.837 1.00 2.03 C ATOM 193 CG MET A 14 15.842 -8.558 7.210 1.00 33.54 C ATOM 194 SD MET A 14 14.924 -9.559 8.397 1.00 25.13 S ATOM 195 CE MET A 14 15.424 -8.798 9.940 1.00 51.54 C ATOM 0 H MET A 14 16.997 -7.052 4.778 1.00 72.02 H new ATOM 0 HA MET A 14 16.538 -9.945 4.934 1.00 34.42 H new ATOM 0 HB2 MET A 14 14.823 -7.529 5.635 1.00 2.03 H new ATOM 0 HB3 MET A 14 14.322 -9.195 5.845 1.00 2.03 H new ATOM 0 HG2 MET A 14 16.856 -8.947 7.120 1.00 33.54 H new ATOM 0 HG3 MET A 14 15.924 -7.538 7.586 1.00 33.54 H new ATOM 0 HE1 MET A 14 14.995 -9.352 10.775 1.00 51.54 H new ATOM 0 HE2 MET A 14 16.511 -8.811 10.017 1.00 51.54 H new ATOM 0 HE3 MET A 14 15.071 -7.767 9.969 1.00 51.54 H new