USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 3.135 1.624 -0.108 1.00 0.00 N ATOM 10 CA CYS A 2 3.770 2.879 -0.467 1.00 0.00 C ATOM 11 C CYS A 2 4.278 2.767 -1.905 1.00 0.00 C ATOM 12 O CYS A 2 4.207 3.728 -2.670 1.00 0.00 O ATOM 13 CB CYS A 2 4.891 3.245 0.507 1.00 0.00 C ATOM 14 SG CYS A 2 5.510 4.961 0.356 1.00 0.00 S ATOM 0 HA CYS A 2 3.043 3.688 -0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.533 3.091 1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.724 2.559 0.355 1.00 0.00 H new ATOM 19 N CYS A 3 4.779 1.585 -2.232 1.00 0.00 N ATOM 20 CA CYS A 3 5.298 1.333 -3.565 1.00 0.00 C ATOM 21 C CYS A 3 4.120 1.284 -4.539 1.00 0.00 C ATOM 22 O CYS A 3 4.313 1.178 -5.749 1.00 0.00 O ATOM 23 CB CYS A 3 6.134 0.053 -3.615 1.00 0.00 C ATOM 24 SG CYS A 3 7.127 -0.157 -5.137 1.00 0.00 S ATOM 0 H CYS A 3 4.836 0.790 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 3 5.972 2.140 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.805 0.040 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.468 -0.803 -3.512 1.00 0.00 H new ATOM 29 N SER A 4 2.924 1.364 -3.975 1.00 0.00 N ATOM 30 CA SER A 4 1.713 1.329 -4.777 1.00 0.00 C ATOM 31 C SER A 4 1.460 2.702 -5.403 1.00 0.00 C ATOM 32 O SER A 4 1.017 2.796 -6.546 1.00 0.00 O ATOM 33 CB SER A 4 0.508 0.897 -3.940 1.00 0.00 C ATOM 34 OG SER A 4 -0.594 0.504 -4.753 1.00 0.00 O ATOM 0 H SER A 4 2.768 1.453 -2.971 1.00 0.00 H new ATOM 0 HA SER A 4 1.851 0.594 -5.570 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.795 0.068 -3.293 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.205 1.718 -3.291 1.00 0.00 H new ATOM 0 HG SER A 4 -1.343 0.234 -4.181 1.00 0.00 H new ATOM 40 N ASP A 5 1.754 3.734 -4.625 1.00 0.00 N ATOM 41 CA ASP A 5 1.565 5.098 -5.088 1.00 0.00 C ATOM 42 C ASP A 5 2.778 5.524 -5.917 1.00 0.00 C ATOM 43 O ASP A 5 3.901 5.107 -5.640 1.00 0.00 O ATOM 44 CB ASP A 5 1.433 6.066 -3.910 1.00 0.00 C ATOM 45 CG ASP A 5 0.071 6.053 -3.212 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.099 5.092 -2.369 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.782 6.918 -3.459 1.00 0.00 O ATOM 0 H ASP A 5 2.122 3.652 -3.677 1.00 0.00 H new ATOM 0 HA ASP A 5 0.653 5.128 -5.684 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.203 5.828 -3.176 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.633 7.077 -4.266 1.00 0.00 H new ATOM 52 N PRO A 6 2.503 6.373 -6.944 1.00 0.00 N ATOM 53 CA PRO A 6 3.559 6.859 -7.815 1.00 0.00 C ATOM 54 C PRO A 6 4.400 7.928 -7.113 1.00 0.00 C ATOM 55 O PRO A 6 5.568 8.122 -7.446 1.00 0.00 O ATOM 56 CB PRO A 6 2.842 7.385 -9.047 1.00 0.00 C ATOM 57 CG PRO A 6 1.396 7.598 -8.628 1.00 0.00 C ATOM 58 CD PRO A 6 1.185 6.888 -7.302 1.00 0.00 C ATOM 0 HA PRO A 6 4.271 6.080 -8.086 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.290 8.317 -9.392 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.909 6.675 -9.871 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.180 8.662 -8.530 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.717 7.203 -9.384 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.807 7.572 -6.542 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.457 6.082 -7.396 1.00 0.00 H new ATOM 66 N ARG A 7 3.773 8.592 -6.153 1.00 0.00 N ATOM 67 CA ARG A 7 4.450 9.635 -5.401 1.00 0.00 C ATOM 68 C ARG A 7 5.480 9.021 -4.450 1.00 0.00 C ATOM 69 O ARG A 7 6.289 9.735 -3.861 1.00 0.00 O ATOM 70 CB ARG A 7 3.452 10.466 -4.593 1.00 0.00 C ATOM 71 CG ARG A 7 3.979 11.884 -4.364 1.00 0.00 C ATOM 72 CD ARG A 7 3.007 12.698 -3.505 1.00 0.00 C ATOM 73 NE ARG A 7 3.024 12.200 -2.112 1.00 0.00 N ATOM 74 CZ ARG A 7 2.209 12.654 -1.136 1.00 0.00 C ATOM 75 NH1 ARG A 7 1.336 13.653 -1.382 1.00 0.00 N ATOM 76 NH2 ARG A 7 2.281 12.107 0.064 1.00 0.00 N ATOM 0 H ARG A 7 2.804 8.428 -5.879 1.00 0.00 H new ATOM 0 HA ARG A 7 4.954 10.286 -6.116 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.499 10.509 -5.119 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.265 9.984 -3.633 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.952 11.840 -3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.126 12.381 -5.323 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.285 13.752 -3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.999 12.625 -3.914 1.00 0.00 H new ATOM 0 HE ARG A 7 3.693 11.468 -1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.288 14.071 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.724 13.990 -0.639 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.945 11.354 0.242 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.673 12.438 0.813 1.00 0.00 H new ATOM 90 N CYS A 8 5.414 7.704 -4.329 1.00 0.00 N ATOM 91 CA CYS A 8 6.331 6.985 -3.459 1.00 0.00 C ATOM 92 C CYS A 8 7.138 6.007 -4.315 1.00 0.00 C ATOM 93 O CYS A 8 8.353 5.896 -4.158 1.00 0.00 O ATOM 94 CB CYS A 8 5.593 6.275 -2.323 1.00 0.00 C ATOM 95 SG CYS A 8 6.582 5.019 -1.433 1.00 0.00 S ATOM 0 H CYS A 8 4.740 7.115 -4.818 1.00 0.00 H new ATOM 0 HA CYS A 8 7.009 7.690 -2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.252 7.023 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.703 5.795 -2.731 1.00 0.00 H new ATOM 100 N ALA A 9 6.430 5.322 -5.202 1.00 0.00 N ATOM 101 CA ALA A 9 7.065 4.357 -6.083 1.00 0.00 C ATOM 102 C ALA A 9 8.188 5.046 -6.861 1.00 0.00 C ATOM 103 O ALA A 9 9.097 4.384 -7.362 1.00 0.00 O ATOM 104 CB ALA A 9 6.013 3.736 -7.003 1.00 0.00 C ATOM 0 H ALA A 9 5.422 5.417 -5.329 1.00 0.00 H new ATOM 0 HA ALA A 9 7.512 3.547 -5.507 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.489 3.012 -7.664 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.255 3.234 -6.402 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.544 4.518 -7.600 1.00 0.00 H new ATOM 110 N TRP A 10 8.089 6.365 -6.938 1.00 0.00 N ATOM 111 CA TRP A 10 9.085 7.149 -7.647 1.00 0.00 C ATOM 112 C TRP A 10 10.467 6.712 -7.159 1.00 0.00 C ATOM 113 O TRP A 10 11.444 6.784 -7.903 1.00 0.00 O ATOM 114 CB TRP A 10 8.834 8.647 -7.466 1.00 0.00 C ATOM 115 CG TRP A 10 9.973 9.536 -7.970 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.790 10.317 -7.250 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.391 9.703 -9.341 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.700 10.973 -8.054 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.450 10.587 -9.366 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.891 9.125 -10.521 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.098 10.974 -10.544 1.00 0.00 C ATOM 122 CZ3 TRP A 10 10.550 9.521 -11.691 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.617 10.411 -11.733 1.00 0.00 C ATOM 0 H TRP A 10 7.334 6.910 -6.521 1.00 0.00 H new ATOM 0 HA TRP A 10 9.023 6.971 -8.721 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.917 8.917 -7.990 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.668 8.852 -6.408 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.742 10.420 -6.176 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.423 11.622 -7.743 1.00 0.00 H new ATOM 0 HE3 TRP A 10 9.064 8.430 -10.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.924 11.669 -10.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 10.205 9.106 -12.627 1.00 0.00 H new ATOM 0 HH2 TRP A 10 12.073 10.667 -12.678 1.00 0.00 H new ATOM 134 N ARG A 11 10.505 6.269 -5.911 1.00 0.00 N ATOM 135 CA ARG A 11 11.752 5.819 -5.314 1.00 0.00 C ATOM 136 C ARG A 11 11.845 4.293 -5.363 1.00 0.00 C ATOM 137 O ARG A 11 12.896 3.742 -5.687 1.00 0.00 O ATOM 138 CB ARG A 11 11.866 6.284 -3.861 1.00 0.00 C ATOM 139 CG ARG A 11 12.163 7.783 -3.785 1.00 0.00 C ATOM 140 CD ARG A 11 13.669 8.046 -3.826 1.00 0.00 C ATOM 141 NE ARG A 11 13.925 9.483 -4.068 1.00 0.00 N ATOM 142 CZ ARG A 11 13.976 10.048 -5.294 1.00 0.00 C ATOM 143 NH1 ARG A 11 13.646 9.333 -6.391 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.350 11.309 -5.402 1.00 0.00 N ATOM 0 H ARG A 11 9.693 6.212 -5.297 1.00 0.00 H new ATOM 0 HA ARG A 11 12.570 6.254 -5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.938 6.067 -3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.657 5.727 -3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.678 8.296 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.743 8.194 -2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.126 7.740 -2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.130 7.448 -4.613 1.00 0.00 H new ATOM 0 HE ARG A 11 14.072 10.085 -3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.356 8.360 -6.297 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.687 9.766 -7.313 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.595 11.842 -4.567 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.394 11.751 -6.320 1.00 0.00 H new ATOM 158 N CYS A 12 10.731 3.654 -5.037 1.00 0.00 N ATOM 159 CA CYS A 12 10.674 2.202 -5.041 1.00 0.00 C ATOM 160 C CYS A 12 10.579 1.728 -6.493 1.00 0.00 C ATOM 161 O CYS A 12 9.490 1.445 -6.988 1.00 0.00 O ATOM 162 CB CYS A 12 9.511 1.680 -4.194 1.00 0.00 C ATOM 163 SG CYS A 12 9.082 -0.075 -4.479 1.00 0.00 S ATOM 0 H CYS A 12 9.861 4.115 -4.769 1.00 0.00 H new ATOM 0 HA CYS A 12 11.579 1.799 -4.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.759 1.812 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.631 2.292 -4.394 1.00 0.00 H new