USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 1 SER N :NH3+ -122:sc= 0.026 (180deg=-1.23) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -129:sc= -0.697 (180deg=-2.76!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.729 9.659 9.580 1.00 60.34 N ATOM 2 CA SER A 1 12.479 9.132 10.916 1.00 11.23 C ATOM 3 C SER A 1 13.534 8.099 11.299 1.00 0.05 C ATOM 4 O SER A 1 14.343 7.685 10.470 1.00 61.02 O ATOM 5 CB SER A 1 11.085 8.505 10.988 1.00 42.22 C ATOM 6 OG SER A 1 10.155 9.397 11.577 1.00 75.20 O ATOM 0 H1 SER A 1 12.842 10.692 9.630 1.00 60.34 H new ATOM 0 H2 SER A 1 13.597 9.234 9.196 1.00 60.34 H new ATOM 0 H3 SER A 1 11.927 9.428 8.960 1.00 60.34 H new ATOM 0 HA SER A 1 12.534 9.961 11.622 1.00 11.23 H new ATOM 0 HB2 SER A 1 10.751 8.236 9.986 1.00 42.22 H new ATOM 0 HB3 SER A 1 11.127 7.583 11.568 1.00 42.22 H new ATOM 0 HG SER A 1 9.272 8.974 11.610 1.00 75.20 H new ATOM 12 N ALA A 2 13.518 7.687 12.563 1.00 44.30 N ATOM 13 CA ALA A 2 14.472 6.701 13.057 1.00 53.40 C ATOM 14 C ALA A 2 14.308 5.369 12.334 1.00 40.15 C ATOM 15 O ALA A 2 15.289 4.752 11.919 1.00 1.43 O ATOM 16 CB ALA A 2 14.306 6.513 14.558 1.00 42.23 C ATOM 0 H ALA A 2 12.855 8.021 13.263 1.00 44.30 H new ATOM 0 HA ALA A 2 15.477 7.072 12.857 1.00 53.40 H new ATOM 0 HB1 ALA A 2 15.024 5.774 14.914 1.00 42.23 H new ATOM 0 HB2 ALA A 2 14.480 7.462 15.065 1.00 42.23 H new ATOM 0 HB3 ALA A 2 13.294 6.168 14.772 1.00 42.23 H new ATOM 22 N ALA A 3 13.062 4.930 12.186 1.00 43.32 N ATOM 23 CA ALA A 3 12.771 3.672 11.511 1.00 33.52 C ATOM 24 C ALA A 3 13.095 3.758 10.024 1.00 62.23 C ATOM 25 O ALA A 3 13.222 2.738 9.347 1.00 33.11 O ATOM 26 CB ALA A 3 11.312 3.290 11.714 1.00 72.22 C ATOM 0 H ALA A 3 12.238 5.427 12.525 1.00 43.32 H new ATOM 0 HA ALA A 3 13.403 2.899 11.949 1.00 33.52 H new ATOM 0 HB1 ALA A 3 11.108 2.348 11.204 1.00 72.22 H new ATOM 0 HB2 ALA A 3 11.110 3.177 12.779 1.00 72.22 H new ATOM 0 HB3 ALA A 3 10.671 4.070 11.304 1.00 72.22 H new ATOM 32 N GLU A 4 13.228 4.982 9.522 1.00 73.44 N ATOM 33 CA GLU A 4 13.536 5.199 8.113 1.00 10.31 C ATOM 34 C GLU A 4 15.044 5.232 7.885 1.00 5.40 C ATOM 35 O GLU A 4 15.521 4.990 6.777 1.00 73.04 O ATOM 36 CB GLU A 4 12.907 6.506 7.627 1.00 52.55 C ATOM 37 CG GLU A 4 11.388 6.484 7.618 1.00 55.44 C ATOM 38 CD GLU A 4 10.809 6.718 6.236 1.00 72.13 C ATOM 39 OE1 GLU A 4 10.840 5.780 5.412 1.00 23.22 O ATOM 40 OE2 GLU A 4 10.324 7.840 5.978 1.00 31.21 O ATOM 0 H GLU A 4 13.127 5.837 10.069 1.00 73.44 H new ATOM 0 HA GLU A 4 13.118 4.369 7.544 1.00 10.31 H new ATOM 0 HB2 GLU A 4 13.246 7.322 8.265 1.00 52.55 H new ATOM 0 HB3 GLU A 4 13.265 6.719 6.620 1.00 52.55 H new ATOM 0 HG2 GLU A 4 11.040 5.522 7.995 1.00 55.44 H new ATOM 0 HG3 GLU A 4 11.013 7.248 8.299 1.00 55.44 H new ATOM 47 N ALA A 5 15.790 5.535 8.943 1.00 63.14 N ATOM 48 CA ALA A 5 17.244 5.599 8.859 1.00 21.31 C ATOM 49 C ALA A 5 17.877 4.280 9.289 1.00 20.40 C ATOM 50 O ALA A 5 18.963 3.922 8.831 1.00 55.32 O ATOM 51 CB ALA A 5 17.772 6.742 9.712 1.00 2.52 C ATOM 0 H ALA A 5 15.411 5.740 9.868 1.00 63.14 H new ATOM 0 HA ALA A 5 17.515 5.781 7.819 1.00 21.31 H new ATOM 0 HB1 ALA A 5 18.859 6.778 9.640 1.00 2.52 H new ATOM 0 HB2 ALA A 5 17.353 7.684 9.358 1.00 2.52 H new ATOM 0 HB3 ALA A 5 17.482 6.585 10.751 1.00 2.52 H new ATOM 57 N TYR A 6 17.193 3.561 10.172 1.00 73.54 N ATOM 58 CA TYR A 6 17.690 2.282 10.666 1.00 51.11 C ATOM 59 C TYR A 6 17.199 1.132 9.792 1.00 44.04 C ATOM 60 O TYR A 6 17.981 0.502 9.079 1.00 14.23 O ATOM 61 CB TYR A 6 17.245 2.063 12.113 1.00 41.01 C ATOM 62 CG TYR A 6 17.247 0.611 12.534 1.00 64.22 C ATOM 63 CD1 TYR A 6 18.383 0.028 13.082 1.00 31.44 C ATOM 64 CD2 TYR A 6 16.113 -0.178 12.384 1.00 43.02 C ATOM 65 CE1 TYR A 6 18.390 -1.299 13.468 1.00 55.15 C ATOM 66 CE2 TYR A 6 16.110 -1.505 12.768 1.00 64.15 C ATOM 67 CZ TYR A 6 17.251 -2.061 13.308 1.00 31.14 C ATOM 68 OH TYR A 6 17.253 -3.383 13.692 1.00 1.41 O ATOM 0 H TYR A 6 16.293 3.842 10.561 1.00 73.54 H new ATOM 0 HA TYR A 6 18.779 2.305 10.627 1.00 51.11 H new ATOM 0 HB2 TYR A 6 17.903 2.626 12.776 1.00 41.01 H new ATOM 0 HB3 TYR A 6 16.241 2.468 12.241 1.00 41.01 H new ATOM 0 HD1 TYR A 6 19.276 0.622 13.208 1.00 31.44 H new ATOM 0 HD2 TYR A 6 15.218 0.254 11.960 1.00 43.02 H new ATOM 0 HE1 TYR A 6 19.281 -1.737 13.892 1.00 55.15 H new ATOM 0 HE2 TYR A 6 15.219 -2.104 12.646 1.00 64.15 H new ATOM 0 HH TYR A 6 16.374 -3.777 13.513 1.00 1.41 H new ATOM 78 N ALA A 7 15.899 0.865 9.852 1.00 71.24 N ATOM 79 CA ALA A 7 15.302 -0.207 9.064 1.00 1.13 C ATOM 80 C ALA A 7 15.903 -0.259 7.664 1.00 60.23 C ATOM 81 O ALA A 7 15.901 -1.305 7.014 1.00 33.23 O ATOM 82 CB ALA A 7 13.793 -0.028 8.987 1.00 42.40 C ATOM 0 H ALA A 7 15.239 1.376 10.438 1.00 71.24 H new ATOM 0 HA ALA A 7 15.519 -1.153 9.559 1.00 1.13 H new ATOM 0 HB1 ALA A 7 13.361 -0.835 8.396 1.00 42.40 H new ATOM 0 HB2 ALA A 7 13.372 -0.049 9.992 1.00 42.40 H new ATOM 0 HB3 ALA A 7 13.564 0.929 8.518 1.00 42.40 H new ATOM 88 N LYS A 8 16.417 0.876 7.203 1.00 52.13 N ATOM 89 CA LYS A 8 17.022 0.961 5.879 1.00 61.41 C ATOM 90 C LYS A 8 17.812 -0.305 5.560 1.00 55.12 C ATOM 91 O LYS A 8 17.463 -1.051 4.645 1.00 74.12 O ATOM 92 CB LYS A 8 17.940 2.182 5.792 1.00 13.31 C ATOM 93 CG LYS A 8 18.179 2.663 4.372 1.00 42.55 C ATOM 94 CD LYS A 8 17.750 4.110 4.193 1.00 53.01 C ATOM 95 CE LYS A 8 16.309 4.209 3.715 1.00 21.20 C ATOM 96 NZ LYS A 8 16.223 4.331 2.233 1.00 23.24 N ATOM 0 H LYS A 8 16.427 1.751 7.727 1.00 52.13 H new ATOM 0 HA LYS A 8 16.221 1.064 5.147 1.00 61.41 H new ATOM 0 HB2 LYS A 8 17.505 2.995 6.374 1.00 13.31 H new ATOM 0 HB3 LYS A 8 18.899 1.939 6.250 1.00 13.31 H new ATOM 0 HG2 LYS A 8 19.236 2.563 4.126 1.00 42.55 H new ATOM 0 HG3 LYS A 8 17.629 2.031 3.675 1.00 42.55 H new ATOM 0 HD2 LYS A 8 17.858 4.642 5.138 1.00 53.01 H new ATOM 0 HD3 LYS A 8 18.407 4.599 3.474 1.00 53.01 H new ATOM 0 HE2 LYS A 8 15.757 3.327 4.039 1.00 21.20 H new ATOM 0 HE3 LYS A 8 15.831 5.072 4.179 1.00 21.20 H new ATOM 0 HZ1 LYS A 8 15.225 4.396 1.947 1.00 23.24 H new ATOM 0 HZ2 LYS A 8 16.728 5.187 1.925 1.00 23.24 H new ATOM 0 HZ3 LYS A 8 16.656 3.496 1.790 1.00 23.24 H new ATOM 110 N ARG A 9 18.875 -0.541 6.321 1.00 43.04 N ATOM 111 CA ARG A 9 19.713 -1.717 6.118 1.00 5.44 C ATOM 112 C ARG A 9 18.907 -2.998 6.307 1.00 71.24 C ATOM 113 O ARG A 9 18.714 -3.766 5.363 1.00 12.32 O ATOM 114 CB ARG A 9 20.896 -1.699 7.088 1.00 4.23 C ATOM 115 CG ARG A 9 20.615 -0.945 8.378 1.00 45.43 C ATOM 116 CD ARG A 9 21.099 0.495 8.298 1.00 71.03 C ATOM 117 NE ARG A 9 22.388 0.677 8.959 1.00 63.13 N ATOM 118 CZ ARG A 9 23.193 1.709 8.729 1.00 32.30 C ATOM 119 NH1 ARG A 9 22.842 2.646 7.860 1.00 42.33 N ATOM 120 NH2 ARG A 9 24.351 1.804 9.370 1.00 13.31 N ATOM 0 H ARG A 9 19.177 0.066 7.083 1.00 43.04 H new ATOM 0 HA ARG A 9 20.089 -1.692 5.095 1.00 5.44 H new ATOM 0 HB2 ARG A 9 21.172 -2.725 7.330 1.00 4.23 H new ATOM 0 HB3 ARG A 9 21.755 -1.246 6.592 1.00 4.23 H new ATOM 0 HG2 ARG A 9 19.545 -0.959 8.583 1.00 45.43 H new ATOM 0 HG3 ARG A 9 21.106 -1.449 9.210 1.00 45.43 H new ATOM 0 HD2 ARG A 9 21.183 0.792 7.252 1.00 71.03 H new ATOM 0 HD3 ARG A 9 20.360 1.152 8.757 1.00 71.03 H new ATOM 0 HE ARG A 9 22.687 -0.027 9.634 1.00 63.13 H new ATOM 0 HH11 ARG A 9 21.952 2.576 7.366 1.00 42.33 H new ATOM 0 HH12 ARG A 9 23.462 3.437 7.685 1.00 42.33 H new ATOM 0 HH21 ARG A 9 24.624 1.085 10.040 1.00 13.31 H new ATOM 0 HH22 ARG A 9 24.968 2.596 9.193 1.00 13.31 H new ATOM 134 N ILE A 10 18.440 -3.223 7.530 1.00 55.41 N ATOM 135 CA ILE A 10 17.654 -4.410 7.841 1.00 71.40 C ATOM 136 C ILE A 10 16.776 -4.813 6.661 1.00 30.31 C ATOM 137 O ILE A 10 17.022 -5.828 6.009 1.00 12.33 O ATOM 138 CB ILE A 10 16.763 -4.188 9.077 1.00 33.02 C ATOM 139 CG1 ILE A 10 17.463 -3.268 10.079 1.00 40.51 C ATOM 140 CG2 ILE A 10 16.415 -5.519 9.726 1.00 24.52 C ATOM 141 CD1 ILE A 10 18.900 -3.653 10.351 1.00 43.41 C ATOM 0 H ILE A 10 18.592 -2.599 8.322 1.00 55.41 H new ATOM 0 HA ILE A 10 18.363 -5.210 8.054 1.00 71.40 H new ATOM 0 HB ILE A 10 15.837 -3.709 8.757 1.00 33.02 H new ATOM 0 HG12 ILE A 10 17.434 -2.245 9.703 1.00 40.51 H new ATOM 0 HG13 ILE A 10 16.909 -3.278 11.018 1.00 40.51 H new ATOM 0 HG21 ILE A 10 15.785 -5.345 10.598 1.00 24.52 H new ATOM 0 HG22 ILE A 10 15.880 -6.144 9.011 1.00 24.52 H new ATOM 0 HG23 ILE A 10 17.330 -6.024 10.035 1.00 24.52 H new ATOM 0 HD11 ILE A 10 19.333 -2.958 11.070 1.00 43.41 H new ATOM 0 HD12 ILE A 10 18.935 -4.664 10.757 1.00 43.41 H new ATOM 0 HD13 ILE A 10 19.469 -3.615 9.422 1.00 43.41 H new ATOM 153 N ALA A 11 15.752 -4.010 6.391 1.00 31.33 N ATOM 154 CA ALA A 11 14.839 -4.281 5.287 1.00 4.23 C ATOM 155 C ALA A 11 15.587 -4.839 4.081 1.00 20.12 C ATOM 156 O ALA A 11 15.105 -5.750 3.408 1.00 1.34 O ATOM 157 CB ALA A 11 14.085 -3.016 4.904 1.00 21.21 C ATOM 0 H ALA A 11 15.534 -3.167 6.922 1.00 31.33 H new ATOM 0 HA ALA A 11 14.122 -5.033 5.616 1.00 4.23 H new ATOM 0 HB1 ALA A 11 13.407 -3.232 4.079 1.00 21.21 H new ATOM 0 HB2 ALA A 11 13.512 -2.660 5.761 1.00 21.21 H new ATOM 0 HB3 ALA A 11 14.795 -2.248 4.598 1.00 21.21 H new ATOM 163 N GLU A 12 16.766 -4.286 3.814 1.00 61.32 N ATOM 164 CA GLU A 12 17.579 -4.729 2.687 1.00 73.41 C ATOM 165 C GLU A 12 18.247 -6.067 2.991 1.00 43.01 C ATOM 166 O GLU A 12 17.993 -7.067 2.320 1.00 44.44 O ATOM 167 CB GLU A 12 18.641 -3.680 2.352 1.00 71.22 C ATOM 168 CG GLU A 12 18.247 -2.758 1.211 1.00 54.23 C ATOM 169 CD GLU A 12 19.442 -2.265 0.419 1.00 63.53 C ATOM 170 OE1 GLU A 12 20.387 -3.057 0.216 1.00 53.34 O ATOM 171 OE2 GLU A 12 19.433 -1.088 0.002 1.00 71.24 O ATOM 0 H GLU A 12 17.179 -3.531 4.362 1.00 61.32 H new ATOM 0 HA GLU A 12 16.922 -4.858 1.827 1.00 73.41 H new ATOM 0 HB2 GLU A 12 18.840 -3.080 3.240 1.00 71.22 H new ATOM 0 HB3 GLU A 12 19.571 -4.186 2.094 1.00 71.22 H new ATOM 0 HG2 GLU A 12 17.565 -3.284 0.543 1.00 54.23 H new ATOM 0 HG3 GLU A 12 17.704 -1.902 1.612 1.00 54.23 H new ATOM 178 N ALA A 13 19.104 -6.076 4.007 1.00 35.34 N ATOM 179 CA ALA A 13 19.808 -7.290 4.402 1.00 52.02 C ATOM 180 C ALA A 13 18.828 -8.389 4.800 1.00 50.43 C ATOM 181 O ALA A 13 19.217 -9.541 4.990 1.00 54.40 O ATOM 182 CB ALA A 13 20.767 -6.996 5.546 1.00 53.52 C ATOM 0 H ALA A 13 19.327 -5.256 4.571 1.00 35.34 H new ATOM 0 HA ALA A 13 20.380 -7.643 3.544 1.00 52.02 H new ATOM 0 HB1 ALA A 13 21.286 -7.912 5.830 1.00 53.52 H new ATOM 0 HB2 ALA A 13 21.495 -6.250 5.228 1.00 53.52 H new ATOM 0 HB3 ALA A 13 20.208 -6.615 6.401 1.00 53.52 H new ATOM 188 N MET A 14 17.556 -8.024 4.924 1.00 1.15 N ATOM 189 CA MET A 14 16.521 -8.980 5.300 1.00 53.14 C ATOM 190 C MET A 14 15.642 -9.328 4.102 1.00 4.00 C ATOM 191 O MET A 14 14.617 -9.993 4.245 1.00 22.40 O ATOM 192 CB MET A 14 15.660 -8.414 6.431 1.00 70.21 C ATOM 193 CG MET A 14 14.444 -7.643 5.942 1.00 23.43 C ATOM 194 SD MET A 14 13.503 -6.903 7.290 1.00 24.05 S ATOM 195 CE MET A 14 11.835 -7.034 6.651 1.00 24.12 C ATOM 0 H MET A 14 17.218 -7.074 4.770 1.00 1.15 H new ATOM 0 HA MET A 14 17.011 -9.890 5.647 1.00 53.14 H new ATOM 0 HB2 MET A 14 15.328 -9.233 7.069 1.00 70.21 H new ATOM 0 HB3 MET A 14 16.272 -7.757 7.049 1.00 70.21 H new ATOM 0 HG2 MET A 14 14.767 -6.859 5.257 1.00 23.43 H new ATOM 0 HG3 MET A 14 13.796 -8.314 5.377 1.00 23.43 H new ATOM 0 HE1 MET A 14 11.134 -6.617 7.374 1.00 24.12 H new ATOM 0 HE2 MET A 14 11.760 -6.483 5.714 1.00 24.12 H new ATOM 0 HE3 MET A 14 11.594 -8.082 6.476 1.00 24.12 H new ATOM 205 N ALA A 15 16.051 -8.873 2.922 1.00 22.30 N ATOM 206 CA ALA A 15 15.302 -9.138 1.700 1.00 22.40 C ATOM 207 C ALA A 15 16.077 -10.068 0.772 1.00 50.21 C ATOM 208 O ALA A 15 15.500 -10.953 0.139 1.00 43.50 O ATOM 209 CB ALA A 15 14.973 -7.834 0.989 1.00 30.03 C ATOM 0 H ALA A 15 16.897 -8.319 2.787 1.00 22.30 H new ATOM 0 HA ALA A 15 14.371 -9.634 1.974 1.00 22.40 H new ATOM 0 HB1 ALA A 15 14.414 -8.047 0.078 1.00 30.03 H new ATOM 0 HB2 ALA A 15 14.372 -7.204 1.645 1.00 30.03 H new ATOM 0 HB3 ALA A 15 15.897 -7.315 0.734 1.00 30.03 H new ATOM 215 N LYS A 16 17.387 -9.861 0.695 1.00 63.44 N ATOM 216 CA LYS A 16 18.243 -10.681 -0.156 1.00 15.32 C ATOM 217 C LYS A 16 18.180 -12.147 0.261 1.00 51.32 C ATOM 218 O LYS A 16 17.998 -13.032 -0.574 1.00 21.12 O ATOM 219 CB LYS A 16 19.688 -10.183 -0.092 1.00 1.54 C ATOM 220 CG LYS A 16 20.614 -10.873 -1.078 1.00 52.12 C ATOM 221 CD LYS A 16 21.944 -10.148 -1.196 1.00 22.25 C ATOM 222 CE LYS A 16 22.755 -10.260 0.087 1.00 72.24 C ATOM 223 NZ LYS A 16 22.324 -9.262 1.104 1.00 2.30 N ATOM 0 H LYS A 16 17.880 -9.132 1.211 1.00 63.44 H new ATOM 0 HA LYS A 16 17.882 -10.597 -1.181 1.00 15.32 H new ATOM 0 HB2 LYS A 16 19.702 -9.110 -0.283 1.00 1.54 H new ATOM 0 HB3 LYS A 16 20.070 -10.332 0.918 1.00 1.54 H new ATOM 0 HG2 LYS A 16 20.786 -11.901 -0.759 1.00 52.12 H new ATOM 0 HG3 LYS A 16 20.136 -10.919 -2.056 1.00 52.12 H new ATOM 0 HD2 LYS A 16 22.515 -10.565 -2.026 1.00 22.25 H new ATOM 0 HD3 LYS A 16 21.768 -9.097 -1.426 1.00 22.25 H new ATOM 0 HE2 LYS A 16 22.650 -11.265 0.497 1.00 72.24 H new ATOM 0 HE3 LYS A 16 23.812 -10.116 -0.138 1.00 72.24 H new ATOM 0 HZ1 LYS A 16 23.155 -8.745 1.457 1.00 2.30 H new ATOM 0 HZ2 LYS A 16 21.657 -8.592 0.672 1.00 2.30 H new ATOM 0 HZ3 LYS A 16 21.859 -9.751 1.895 1.00 2.30 H new ATOM 237 N GLY A 17 18.331 -12.396 1.558 1.00 15.33 N ATOM 238 CA GLY A 17 18.287 -13.756 2.063 1.00 55.34 C ATOM 239 C GLY A 17 17.454 -13.880 3.323 1.00 32.01 C ATOM 240 O GLY A 17 17.864 -14.530 4.285 1.00 45.53 O ATOM 0 H GLY A 17 18.483 -11.680 2.268 1.00 15.33 H new ATOM 0 HA2 GLY A 17 17.878 -14.412 1.295 1.00 55.34 H new ATOM 0 HA3 GLY A 17 19.302 -14.098 2.267 1.00 55.34 H new TER 244 GLY A 17