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 46:sc= 0.0977 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.810 14.768 10.316 1.00 0.00 N ATOM 2 CA GLY A 1 17.003 13.491 9.578 1.00 0.00 C ATOM 3 C GLY A 1 17.011 13.648 8.045 1.00 0.00 C ATOM 4 O GLY A 1 15.990 14.008 7.453 1.00 0.00 O ATOM 0 H1 GLY A 1 16.816 14.582 11.339 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.580 15.426 10.079 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.899 15.190 10.046 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.945 13.041 9.892 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.210 12.798 9.858 1.00 0.00 H new ATOM 9 N CYS A 2 18.154 13.378 7.413 1.00 0.00 N ATOM 10 CA CYS A 2 18.297 13.363 5.930 1.00 0.00 C ATOM 11 C CYS A 2 18.402 11.908 5.363 1.00 0.00 C ATOM 12 O CYS A 2 19.038 11.036 5.966 1.00 0.00 O ATOM 13 CB CYS A 2 19.547 14.205 5.607 1.00 0.00 C ATOM 14 SG CYS A 2 19.202 15.954 5.859 1.00 0.00 S ATOM 0 H CYS A 2 19.020 13.160 7.905 1.00 0.00 H new ATOM 0 HA CYS A 2 17.413 13.785 5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.377 13.895 6.242 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.854 14.032 4.575 1.00 0.00 H new ATOM 19 N CYS A 3 17.774 11.635 4.206 1.00 0.00 N ATOM 20 CA CYS A 3 17.695 10.262 3.637 1.00 0.00 C ATOM 21 C CYS A 3 17.734 10.230 2.070 1.00 0.00 C ATOM 22 O CYS A 3 18.768 10.593 1.500 1.00 0.00 O ATOM 23 CB CYS A 3 16.611 9.455 4.408 1.00 0.00 C ATOM 24 SG CYS A 3 15.024 10.285 4.731 1.00 0.00 S ATOM 0 H CYS A 3 17.310 12.344 3.639 1.00 0.00 H new ATOM 0 HA CYS A 3 18.609 9.696 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.407 8.543 3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.034 9.152 5.366 1.00 0.00 H new ATOM 29 N SER A 4 16.694 9.763 1.353 1.00 0.00 N ATOM 30 CA SER A 4 16.732 9.604 -0.135 1.00 0.00 C ATOM 31 C SER A 4 16.579 10.919 -0.989 1.00 0.00 C ATOM 32 O SER A 4 15.538 11.174 -1.602 1.00 0.00 O ATOM 33 CB SER A 4 15.761 8.467 -0.545 1.00 0.00 C ATOM 34 OG SER A 4 14.391 8.784 -0.290 1.00 0.00 O ATOM 0 H SER A 4 15.807 9.485 1.773 1.00 0.00 H new ATOM 0 HA SER A 4 17.753 9.321 -0.391 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.887 8.254 -1.606 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.025 7.558 -0.004 1.00 0.00 H new ATOM 0 HG SER A 4 14.200 9.691 -0.609 1.00 0.00 H new ATOM 40 N ASP A 5 17.678 11.694 -1.061 1.00 0.00 N ATOM 41 CA ASP A 5 17.938 12.825 -2.011 1.00 0.00 C ATOM 42 C ASP A 5 16.753 13.566 -2.744 1.00 0.00 C ATOM 43 O ASP A 5 16.310 14.619 -2.277 1.00 0.00 O ATOM 44 CB ASP A 5 19.135 12.323 -2.875 1.00 0.00 C ATOM 45 CG ASP A 5 19.774 13.244 -3.910 1.00 0.00 C ATOM 46 OD1 ASP A 5 19.415 14.392 -4.155 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.802 12.621 -4.547 1.00 0.00 O ATOM 0 H ASP A 5 18.463 11.550 -0.426 1.00 0.00 H new ATOM 0 HA ASP A 5 18.170 13.724 -1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.922 12.014 -2.188 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.801 11.428 -3.401 1.00 0.00 H new ATOM 53 N ALA A 6 16.243 13.034 -3.870 1.00 0.00 N ATOM 54 CA ALA A 6 15.088 13.622 -4.614 1.00 0.00 C ATOM 55 C ALA A 6 13.670 13.685 -3.925 1.00 0.00 C ATOM 56 O ALA A 6 12.800 14.427 -4.391 1.00 0.00 O ATOM 57 CB ALA A 6 15.037 12.840 -5.939 1.00 0.00 C ATOM 0 H ALA A 6 16.612 12.185 -4.298 1.00 0.00 H new ATOM 0 HA ALA A 6 15.285 14.690 -4.706 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.213 13.210 -6.549 1.00 0.00 H new ATOM 0 HB2 ALA A 6 15.975 12.974 -6.477 1.00 0.00 H new ATOM 0 HB3 ALA A 6 14.887 11.781 -5.731 1.00 0.00 H new ATOM 63 N ARG A 7 13.440 12.935 -2.834 1.00 0.00 N ATOM 64 CA ARG A 7 12.259 13.103 -1.936 1.00 0.00 C ATOM 65 C ARG A 7 12.687 13.655 -0.530 1.00 0.00 C ATOM 66 O ARG A 7 12.279 14.755 -0.144 1.00 0.00 O ATOM 67 CB ARG A 7 11.451 11.770 -1.846 1.00 0.00 C ATOM 68 CG ARG A 7 10.907 11.141 -3.153 1.00 0.00 C ATOM 69 CD ARG A 7 10.010 12.075 -3.988 1.00 0.00 C ATOM 70 NE ARG A 7 9.433 11.364 -5.161 1.00 0.00 N ATOM 71 CZ ARG A 7 10.044 11.173 -6.330 1.00 0.00 C ATOM 72 NH1 ARG A 7 11.243 11.587 -6.609 1.00 0.00 N ATOM 73 NH2 ARG A 7 9.401 10.523 -7.234 1.00 0.00 N ATOM 0 H ARG A 7 14.067 12.186 -2.539 1.00 0.00 H new ATOM 0 HA ARG A 7 11.593 13.852 -2.365 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.088 11.029 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.603 11.942 -1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.750 10.824 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.341 10.244 -2.901 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.205 12.464 -3.364 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.591 12.932 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 7 8.489 10.991 -5.062 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.782 12.096 -5.909 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.645 11.403 -7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.461 10.176 -7.042 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.831 10.354 -8.143 1.00 0.00 H new ATOM 86 N CYS A 8 13.492 12.899 0.235 1.00 0.00 N ATOM 87 CA CYS A 8 14.008 13.298 1.570 1.00 0.00 C ATOM 88 C CYS A 8 15.400 13.999 1.465 1.00 0.00 C ATOM 89 O CYS A 8 16.431 13.352 1.260 1.00 0.00 O ATOM 90 CB CYS A 8 14.028 11.972 2.351 1.00 0.00 C ATOM 91 SG CYS A 8 14.838 12.122 3.946 1.00 0.00 S ATOM 0 H CYS A 8 13.812 11.975 -0.056 1.00 0.00 H new ATOM 0 HA CYS A 8 13.396 14.047 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.005 11.626 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.539 11.213 1.758 1.00 0.00 H new ATOM 96 N ALA A 9 15.429 15.338 1.576 1.00 0.00 N ATOM 97 CA ALA A 9 16.605 16.138 1.153 1.00 0.00 C ATOM 98 C ALA A 9 17.909 15.993 2.011 1.00 0.00 C ATOM 99 O ALA A 9 17.907 15.682 3.205 1.00 0.00 O ATOM 100 CB ALA A 9 16.135 17.597 1.044 1.00 0.00 C ATOM 0 H ALA A 9 14.660 15.892 1.952 1.00 0.00 H new ATOM 0 HA ALA A 9 16.940 15.738 0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.970 18.226 0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.335 17.667 0.307 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.767 17.934 2.013 1.00 0.00 H new ATOM 106 N TRP A 10 19.030 16.247 1.339 1.00 0.00 N ATOM 107 CA TRP A 10 20.406 15.921 1.799 1.00 0.00 C ATOM 108 C TRP A 10 21.042 16.744 2.972 1.00 0.00 C ATOM 109 O TRP A 10 21.762 16.141 3.769 1.00 0.00 O ATOM 110 CB TRP A 10 21.309 15.877 0.525 1.00 0.00 C ATOM 111 CG TRP A 10 21.341 17.134 -0.374 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.111 18.285 -0.153 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.469 17.468 -1.394 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.750 19.339 -1.015 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.713 18.814 -1.760 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.368 16.765 -1.941 1.00 0.00 C ATOM 117 CZ2 TRP A 10 19.845 19.472 -2.659 1.00 0.00 C ATOM 118 CZ3 TRP A 10 18.528 17.432 -2.829 1.00 0.00 C ATOM 119 CH2 TRP A 10 18.761 18.767 -3.186 1.00 0.00 C ATOM 0 H TRP A 10 19.020 16.701 0.426 1.00 0.00 H new ATOM 0 HA TRP A 10 20.328 14.959 2.305 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.330 15.666 0.844 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.986 15.035 -0.087 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.890 18.355 0.592 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.159 20.272 -1.075 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.184 15.734 -1.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 20.017 20.502 -2.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.681 16.911 -3.250 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.093 19.257 -3.878 1.00 0.00 H new ATOM 130 N ARG A 11 20.838 18.070 3.100 1.00 0.00 N ATOM 131 CA ARG A 11 21.503 18.892 4.159 1.00 0.00 C ATOM 132 C ARG A 11 20.811 18.737 5.552 1.00 0.00 C ATOM 133 O ARG A 11 19.654 19.134 5.706 1.00 0.00 O ATOM 134 CB ARG A 11 21.493 20.397 3.768 1.00 0.00 C ATOM 135 CG ARG A 11 22.291 20.805 2.514 1.00 0.00 C ATOM 136 CD ARG A 11 22.253 22.320 2.284 1.00 0.00 C ATOM 137 NE ARG A 11 22.904 22.619 0.982 1.00 0.00 N ATOM 138 CZ ARG A 11 22.660 23.688 0.230 1.00 0.00 C ATOM 139 NH1 ARG A 11 21.882 24.664 0.581 1.00 0.00 N ATOM 140 NH2 ARG A 11 23.245 23.762 -0.913 1.00 0.00 N ATOM 0 H ARG A 11 20.220 18.605 2.489 1.00 0.00 H new ATOM 0 HA ARG A 11 22.527 18.526 4.237 1.00 0.00 H new ATOM 0 HB2 ARG A 11 20.456 20.701 3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.877 20.968 4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 11 23.326 20.479 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.883 20.294 1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.223 22.677 2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 11 22.769 22.838 3.092 1.00 0.00 H new ATOM 0 HE ARG A 11 23.593 21.951 0.638 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.412 24.641 1.486 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.740 25.455 -0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.871 23.016 -1.215 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.083 24.567 -1.518 1.00 0.00 H new ATOM 153 N CYS A 12 21.502 18.194 6.565 1.00 0.00 N ATOM 154 CA CYS A 12 21.053 18.278 7.984 1.00 0.00 C ATOM 155 C CYS A 12 22.144 18.975 8.855 1.00 0.00 C ATOM 156 O CYS A 12 22.985 18.357 9.511 1.00 0.00 O ATOM 157 CB CYS A 12 20.660 16.867 8.468 1.00 0.00 C ATOM 158 SG CYS A 12 19.056 16.393 7.804 1.00 0.00 S ATOM 0 H CYS A 12 22.379 17.688 6.439 1.00 0.00 H new ATOM 0 HA CYS A 12 20.165 18.903 8.079 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.416 16.146 8.156 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.629 16.846 9.557 1.00 0.00 H new