USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 74 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.854 15.533 8.292 1.00 0.00 N ATOM 2 CA GLY A 1 14.832 14.128 7.803 1.00 0.00 C ATOM 3 C GLY A 1 15.584 13.897 6.484 1.00 0.00 C ATOM 4 O GLY A 1 15.035 14.133 5.406 1.00 0.00 O ATOM 0 H1 GLY A 1 14.324 15.598 9.185 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.838 15.830 8.451 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.415 16.154 7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.263 13.484 8.569 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.795 13.819 7.673 1.00 0.00 H new ATOM 9 N CYS A 2 16.825 13.403 6.560 1.00 0.00 N ATOM 10 CA CYS A 2 17.644 13.099 5.352 1.00 0.00 C ATOM 11 C CYS A 2 17.558 11.608 4.887 1.00 0.00 C ATOM 12 O CYS A 2 18.552 10.875 4.835 1.00 0.00 O ATOM 13 CB CYS A 2 19.071 13.604 5.653 1.00 0.00 C ATOM 14 SG CYS A 2 19.038 15.386 5.885 1.00 0.00 S ATOM 0 H CYS A 2 17.296 13.200 7.442 1.00 0.00 H new ATOM 0 HA CYS A 2 17.249 13.619 4.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.460 13.117 6.547 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.741 13.345 4.833 1.00 0.00 H new ATOM 19 N CYS A 3 16.347 11.161 4.528 1.00 0.00 N ATOM 20 CA CYS A 3 16.048 9.717 4.340 1.00 0.00 C ATOM 21 C CYS A 3 16.470 9.074 2.977 1.00 0.00 C ATOM 22 O CYS A 3 17.113 8.022 2.961 1.00 0.00 O ATOM 23 CB CYS A 3 14.593 9.527 4.811 1.00 0.00 C ATOM 24 SG CYS A 3 13.277 10.243 3.791 1.00 0.00 S ATOM 0 H CYS A 3 15.549 11.774 4.359 1.00 0.00 H new ATOM 0 HA CYS A 3 16.710 9.106 4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.406 8.457 4.897 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.507 9.948 5.813 1.00 0.00 H new ATOM 29 N SER A 4 16.174 9.721 1.849 1.00 0.00 N ATOM 30 CA SER A 4 16.882 9.489 0.555 1.00 0.00 C ATOM 31 C SER A 4 17.274 10.839 -0.151 1.00 0.00 C ATOM 32 O SER A 4 17.020 11.937 0.358 1.00 0.00 O ATOM 33 CB SER A 4 16.043 8.510 -0.300 1.00 0.00 C ATOM 34 OG SER A 4 14.811 9.089 -0.736 1.00 0.00 O ATOM 0 H SER A 4 15.438 10.425 1.790 1.00 0.00 H new ATOM 0 HA SER A 4 17.847 9.010 0.725 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.624 8.200 -1.169 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.834 7.611 0.281 1.00 0.00 H new ATOM 0 HG SER A 4 14.315 8.437 -1.273 1.00 0.00 H new ATOM 40 N ASP A 5 17.969 10.778 -1.299 1.00 0.00 N ATOM 41 CA ASP A 5 18.716 11.951 -1.839 1.00 0.00 C ATOM 42 C ASP A 5 17.854 13.002 -2.621 1.00 0.00 C ATOM 43 O ASP A 5 17.726 14.134 -2.149 1.00 0.00 O ATOM 44 CB ASP A 5 19.932 11.391 -2.621 1.00 0.00 C ATOM 45 CG ASP A 5 21.098 12.359 -2.695 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.987 12.414 -1.852 1.00 0.00 O ATOM 47 OD2 ASP A 5 21.025 13.170 -3.782 1.00 0.00 O ATOM 0 H ASP A 5 18.036 9.939 -1.876 1.00 0.00 H new ATOM 0 HA ASP A 5 19.060 12.569 -1.009 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.265 10.468 -2.147 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.617 11.135 -3.633 1.00 0.00 H new ATOM 53 N ALA A 6 17.278 12.668 -3.792 1.00 0.00 N ATOM 54 CA ALA A 6 16.560 13.651 -4.657 1.00 0.00 C ATOM 55 C ALA A 6 15.301 14.360 -4.046 1.00 0.00 C ATOM 56 O ALA A 6 15.222 15.591 -4.072 1.00 0.00 O ATOM 57 CB ALA A 6 16.243 12.928 -5.981 1.00 0.00 C ATOM 0 H ALA A 6 17.291 11.721 -4.171 1.00 0.00 H new ATOM 0 HA ALA A 6 17.225 14.503 -4.796 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.716 13.608 -6.650 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.172 12.605 -6.451 1.00 0.00 H new ATOM 0 HB3 ALA A 6 15.617 12.059 -5.780 1.00 0.00 H new ATOM 63 N ARG A 7 14.343 13.610 -3.479 1.00 0.00 N ATOM 64 CA ARG A 7 13.087 14.187 -2.903 1.00 0.00 C ATOM 65 C ARG A 7 13.095 14.442 -1.358 1.00 0.00 C ATOM 66 O ARG A 7 12.574 15.474 -0.923 1.00 0.00 O ATOM 67 CB ARG A 7 11.871 13.317 -3.324 1.00 0.00 C ATOM 68 CG ARG A 7 11.577 13.215 -4.840 1.00 0.00 C ATOM 69 CD ARG A 7 11.095 14.525 -5.482 1.00 0.00 C ATOM 70 NE ARG A 7 10.890 14.316 -6.942 1.00 0.00 N ATOM 71 CZ ARG A 7 11.769 14.608 -7.900 1.00 0.00 C ATOM 72 NH1 ARG A 7 12.942 15.117 -7.681 1.00 0.00 N ATOM 73 NH2 ARG A 7 11.431 14.365 -9.117 1.00 0.00 N ATOM 0 H ARG A 7 14.402 12.595 -3.400 1.00 0.00 H new ATOM 0 HA ARG A 7 13.009 15.188 -3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.025 12.309 -2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.983 13.714 -2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.481 12.885 -5.352 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.821 12.446 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.165 14.850 -5.016 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.828 15.315 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 7 9.999 13.914 -7.234 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.241 15.318 -6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.566 15.316 -8.463 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.517 13.962 -9.322 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.077 14.575 -9.877 1.00 0.00 H new ATOM 86 N CYS A 8 13.637 13.533 -0.528 1.00 0.00 N ATOM 87 CA CYS A 8 13.605 13.659 0.954 1.00 0.00 C ATOM 88 C CYS A 8 14.579 14.754 1.513 1.00 0.00 C ATOM 89 O CYS A 8 14.114 15.872 1.749 1.00 0.00 O ATOM 90 CB CYS A 8 13.770 12.222 1.480 1.00 0.00 C ATOM 91 SG CYS A 8 13.547 12.155 3.264 1.00 0.00 S ATOM 0 H CYS A 8 14.110 12.691 -0.856 1.00 0.00 H new ATOM 0 HA CYS A 8 12.664 14.061 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.045 11.569 0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.760 11.848 1.220 1.00 0.00 H new ATOM 96 N ALA A 9 15.889 14.483 1.673 1.00 0.00 N ATOM 97 CA ALA A 9 16.951 15.518 1.874 1.00 0.00 C ATOM 98 C ALA A 9 18.383 14.884 1.960 1.00 0.00 C ATOM 99 O ALA A 9 18.579 13.708 2.288 1.00 0.00 O ATOM 100 CB ALA A 9 16.720 16.423 3.113 1.00 0.00 C ATOM 0 H ALA A 9 16.255 13.531 1.668 1.00 0.00 H new ATOM 0 HA ALA A 9 16.884 16.150 0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.531 17.147 3.191 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.772 16.950 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.694 15.808 4.013 1.00 0.00 H new ATOM 106 N TRP A 10 19.396 15.724 1.734 1.00 0.00 N ATOM 107 CA TRP A 10 20.793 15.499 2.210 1.00 0.00 C ATOM 108 C TRP A 10 21.257 16.402 3.420 1.00 0.00 C ATOM 109 O TRP A 10 22.090 15.952 4.211 1.00 0.00 O ATOM 110 CB TRP A 10 21.748 15.528 0.982 1.00 0.00 C ATOM 111 CG TRP A 10 21.769 16.806 0.124 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.382 18.021 0.472 1.00 0.00 C ATOM 113 CD2 TRP A 10 21.084 17.060 -1.049 1.00 0.00 C ATOM 114 NE1 TRP A 10 22.097 19.043 -0.458 1.00 0.00 N ATOM 115 CE2 TRP A 10 21.296 18.418 -1.397 1.00 0.00 C ATOM 116 CE3 TRP A 10 20.209 16.251 -1.813 1.00 0.00 C ATOM 117 CZ2 TRP A 10 20.645 18.971 -2.522 1.00 0.00 C ATOM 118 CZ3 TRP A 10 19.590 16.813 -2.929 1.00 0.00 C ATOM 119 CH2 TRP A 10 19.807 18.151 -3.283 1.00 0.00 C ATOM 0 H TRP A 10 19.284 16.593 1.211 1.00 0.00 H new ATOM 0 HA TRP A 10 20.831 14.510 2.666 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.761 15.348 1.341 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.486 14.692 0.333 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.999 18.157 1.348 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.408 20.014 -0.442 1.00 0.00 H new ATOM 0 HE3 TRP A 10 20.025 15.223 -1.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 20.792 20.007 -2.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.931 16.206 -3.532 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.319 18.555 -4.158 1.00 0.00 H new ATOM 130 N ARG A 11 20.747 17.639 3.599 1.00 0.00 N ATOM 131 CA ARG A 11 21.130 18.544 4.728 1.00 0.00 C ATOM 132 C ARG A 11 20.330 18.263 6.045 1.00 0.00 C ATOM 133 O ARG A 11 19.101 18.389 6.079 1.00 0.00 O ATOM 134 CB ARG A 11 20.888 20.018 4.300 1.00 0.00 C ATOM 135 CG ARG A 11 21.839 20.583 3.224 1.00 0.00 C ATOM 136 CD ARG A 11 21.443 22.007 2.825 1.00 0.00 C ATOM 137 NE ARG A 11 22.371 22.509 1.783 1.00 0.00 N ATOM 138 CZ ARG A 11 22.149 23.576 1.023 1.00 0.00 C ATOM 139 NH1 ARG A 11 21.101 24.337 1.116 1.00 0.00 N ATOM 140 NH2 ARG A 11 23.035 23.873 0.142 1.00 0.00 N ATOM 0 H ARG A 11 20.057 18.048 2.970 1.00 0.00 H new ATOM 0 HA ARG A 11 22.182 18.356 4.943 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.866 20.104 3.932 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.962 20.648 5.186 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.862 20.580 3.601 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.821 19.938 2.345 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.419 22.019 2.451 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.471 22.661 3.697 1.00 0.00 H new ATOM 0 HE ARG A 11 23.242 21.999 1.639 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.381 24.131 1.808 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.998 25.141 0.497 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.872 23.297 0.046 1.00 0.00 H new ATOM 0 HH22 ARG A 11 22.902 24.685 -0.461 1.00 0.00 H new ATOM 153 N CYS A 12 21.027 17.911 7.137 1.00 0.00 N ATOM 154 CA CYS A 12 20.413 17.759 8.487 1.00 0.00 C ATOM 155 C CYS A 12 21.259 18.424 9.628 1.00 0.00 C ATOM 156 O CYS A 12 22.438 18.767 9.510 1.00 0.00 O ATOM 157 CB CYS A 12 20.114 16.256 8.703 1.00 0.00 C ATOM 158 SG CYS A 12 18.617 15.825 7.791 1.00 0.00 S ATOM 0 H CYS A 12 22.029 17.722 7.121 1.00 0.00 H new ATOM 0 HA CYS A 12 19.474 18.310 8.535 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.953 15.651 8.359 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.983 16.046 9.765 1.00 0.00 H new