USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 8.109 16.149 2.979 1.00 0.00 N ATOM 2 CA GLY A 1 6.774 15.632 2.584 1.00 0.00 C ATOM 3 C GLY A 1 6.818 14.530 1.515 1.00 0.00 C ATOM 4 O GLY A 1 6.740 13.346 1.845 1.00 0.00 O ATOM 0 H1 GLY A 1 7.995 16.888 3.702 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.682 15.372 3.365 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.586 16.550 2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.270 15.244 3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.171 16.460 2.212 1.00 0.00 H new ATOM 9 N CYS A 2 6.965 14.915 0.244 1.00 0.00 N ATOM 10 CA CYS A 2 6.997 13.970 -0.905 1.00 0.00 C ATOM 11 C CYS A 2 8.336 13.154 -1.013 1.00 0.00 C ATOM 12 O CYS A 2 8.442 12.082 -0.409 1.00 0.00 O ATOM 13 CB CYS A 2 6.604 14.857 -2.110 1.00 0.00 C ATOM 14 SG CYS A 2 6.720 13.942 -3.653 1.00 0.00 S ATOM 0 H CYS A 2 7.067 15.892 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 2 6.300 13.137 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.587 15.225 -1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.256 15.729 -2.151 1.00 0.00 H new ATOM 19 N CYS A 3 9.375 13.644 -1.712 1.00 0.00 N ATOM 20 CA CYS A 3 10.733 13.047 -1.672 1.00 0.00 C ATOM 21 C CYS A 3 11.533 13.540 -0.422 1.00 0.00 C ATOM 22 O CYS A 3 11.675 12.765 0.528 1.00 0.00 O ATOM 23 CB CYS A 3 11.393 13.296 -3.045 1.00 0.00 C ATOM 24 SG CYS A 3 13.000 12.490 -3.105 1.00 0.00 S ATOM 0 H CYS A 3 9.304 14.460 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 3 10.703 11.967 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.754 12.913 -3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.507 14.367 -3.215 1.00 0.00 H new ATOM 29 N SER A 4 12.032 14.798 -0.382 1.00 0.00 N ATOM 30 CA SER A 4 12.876 15.330 0.742 1.00 0.00 C ATOM 31 C SER A 4 14.088 14.410 1.149 1.00 0.00 C ATOM 32 O SER A 4 14.094 13.773 2.203 1.00 0.00 O ATOM 33 CB SER A 4 11.941 15.760 1.904 1.00 0.00 C ATOM 34 OG SER A 4 12.678 16.197 3.046 1.00 0.00 O ATOM 0 H SER A 4 11.868 15.481 -1.122 1.00 0.00 H new ATOM 0 HA SER A 4 13.405 16.217 0.394 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.286 16.563 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.301 14.923 2.183 1.00 0.00 H new ATOM 0 HG SER A 4 12.056 16.461 3.756 1.00 0.00 H new ATOM 40 N ASP A 5 15.064 14.257 0.243 1.00 0.00 N ATOM 41 CA ASP A 5 15.955 13.058 0.199 1.00 0.00 C ATOM 42 C ASP A 5 17.419 13.429 -0.258 1.00 0.00 C ATOM 43 O ASP A 5 17.574 14.404 -1.001 1.00 0.00 O ATOM 44 CB ASP A 5 15.252 12.084 -0.796 1.00 0.00 C ATOM 45 CG ASP A 5 15.733 10.640 -0.788 1.00 0.00 C ATOM 46 OD1 ASP A 5 16.680 10.253 -1.463 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.000 9.837 0.038 1.00 0.00 O ATOM 0 H ASP A 5 15.268 14.947 -0.480 1.00 0.00 H new ATOM 0 HA ASP A 5 16.085 12.606 1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.184 12.089 -0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.375 12.479 -1.804 1.00 0.00 H new ATOM 53 N PRO A 6 18.516 12.679 0.058 1.00 0.00 N ATOM 54 CA PRO A 6 19.846 12.841 -0.613 1.00 0.00 C ATOM 55 C PRO A 6 19.929 12.892 -2.179 1.00 0.00 C ATOM 56 O PRO A 6 20.728 13.664 -2.716 1.00 0.00 O ATOM 57 CB PRO A 6 20.660 11.686 -0.001 1.00 0.00 C ATOM 58 CG PRO A 6 20.006 11.418 1.352 1.00 0.00 C ATOM 59 CD PRO A 6 18.523 11.623 1.085 1.00 0.00 C ATOM 0 HA PRO A 6 20.219 13.848 -0.427 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.630 10.801 -0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.709 11.960 0.114 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.213 10.407 1.703 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.373 12.103 2.116 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.047 10.710 0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.989 11.931 1.984 1.00 0.00 H new ATOM 67 N ARG A 7 19.105 12.119 -2.908 1.00 0.00 N ATOM 68 CA ARG A 7 18.889 12.319 -4.380 1.00 0.00 C ATOM 69 C ARG A 7 17.865 13.440 -4.829 1.00 0.00 C ATOM 70 O ARG A 7 17.670 13.639 -6.032 1.00 0.00 O ATOM 71 CB ARG A 7 18.588 10.922 -4.996 1.00 0.00 C ATOM 72 CG ARG A 7 17.130 10.407 -4.902 1.00 0.00 C ATOM 73 CD ARG A 7 16.980 8.943 -5.350 1.00 0.00 C ATOM 74 NE ARG A 7 15.561 8.622 -5.657 1.00 0.00 N ATOM 75 CZ ARG A 7 14.608 8.343 -4.778 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.779 8.274 -3.495 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.434 8.107 -5.239 1.00 0.00 N ATOM 0 H ARG A 7 18.570 11.345 -2.515 1.00 0.00 H new ATOM 0 HA ARG A 7 19.810 12.746 -4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.870 10.949 -6.049 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.236 10.192 -4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.782 10.504 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.487 11.037 -5.517 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.596 8.764 -6.231 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.345 8.280 -4.566 1.00 0.00 H new ATOM 0 HE ARG A 7 15.294 8.616 -6.641 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.702 8.441 -3.094 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.991 8.053 -2.887 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.265 8.139 -6.244 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.670 7.888 -4.600 1.00 0.00 H new ATOM 90 N CYS A 8 17.203 14.148 -3.896 1.00 0.00 N ATOM 91 CA CYS A 8 16.277 15.270 -4.186 1.00 0.00 C ATOM 92 C CYS A 8 16.811 16.615 -3.584 1.00 0.00 C ATOM 93 O CYS A 8 16.692 16.870 -2.380 1.00 0.00 O ATOM 94 CB CYS A 8 14.907 14.882 -3.589 1.00 0.00 C ATOM 95 SG CYS A 8 14.194 13.437 -4.400 1.00 0.00 S ATOM 0 H CYS A 8 17.295 13.956 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 8 16.191 15.436 -5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.021 14.679 -2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.221 15.724 -3.682 1.00 0.00 H new ATOM 100 N ALA A 9 17.361 17.500 -4.427 1.00 0.00 N ATOM 101 CA ALA A 9 17.617 18.920 -4.057 1.00 0.00 C ATOM 102 C ALA A 9 16.335 19.813 -4.205 1.00 0.00 C ATOM 103 O ALA A 9 15.731 20.195 -3.196 1.00 0.00 O ATOM 104 CB ALA A 9 18.839 19.382 -4.874 1.00 0.00 C ATOM 0 H ALA A 9 17.643 17.266 -5.379 1.00 0.00 H new ATOM 0 HA ALA A 9 17.854 19.022 -2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.065 20.421 -4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.698 18.758 -4.628 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.620 19.294 -5.938 1.00 0.00 H new ATOM 110 N TRP A 10 15.889 20.088 -5.443 1.00 0.00 N ATOM 111 CA TRP A 10 14.514 20.583 -5.715 1.00 0.00 C ATOM 112 C TRP A 10 13.833 19.653 -6.773 1.00 0.00 C ATOM 113 O TRP A 10 13.817 19.933 -7.976 1.00 0.00 O ATOM 114 CB TRP A 10 14.593 22.075 -6.131 1.00 0.00 C ATOM 115 CG TRP A 10 13.263 22.795 -5.940 1.00 0.00 C ATOM 116 CD1 TRP A 10 12.177 22.808 -6.835 1.00 0.00 C ATOM 117 CD2 TRP A 10 12.852 23.507 -4.835 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.071 23.494 -6.294 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.523 23.934 -5.064 1.00 0.00 C ATOM 120 CE3 TRP A 10 13.524 23.844 -3.633 1.00 0.00 C ATOM 121 CZ2 TRP A 10 10.853 24.705 -4.096 1.00 0.00 C ATOM 122 CZ3 TRP A 10 12.841 24.614 -2.690 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.519 25.028 -2.913 1.00 0.00 C ATOM 0 H TRP A 10 16.460 19.977 -6.281 1.00 0.00 H new ATOM 0 HA TRP A 10 13.883 20.543 -4.827 1.00 0.00 H new ATOM 0 HB2 TRP A 10 15.363 22.575 -5.543 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.895 22.144 -7.176 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.190 22.350 -7.813 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.151 23.633 -6.713 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.536 23.514 -3.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 9.841 25.041 -4.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.338 24.896 -1.774 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.009 25.606 -2.157 1.00 0.00 H new ATOM 134 N ARG A 11 13.301 18.521 -6.297 1.00 0.00 N ATOM 135 CA ARG A 11 12.765 17.429 -7.153 1.00 0.00 C ATOM 136 C ARG A 11 11.280 17.086 -6.791 1.00 0.00 C ATOM 137 O ARG A 11 10.419 17.159 -7.675 1.00 0.00 O ATOM 138 CB ARG A 11 13.782 16.260 -7.055 1.00 0.00 C ATOM 139 CG ARG A 11 13.551 15.086 -8.031 1.00 0.00 C ATOM 140 CD ARG A 11 14.686 14.054 -7.943 1.00 0.00 C ATOM 141 NE ARG A 11 14.281 12.829 -8.675 1.00 0.00 N ATOM 142 CZ ARG A 11 14.994 11.710 -8.750 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.180 11.554 -8.245 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.469 10.721 -9.373 1.00 0.00 N ATOM 0 H ARG A 11 13.225 18.325 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 11 12.684 17.716 -8.201 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.782 16.658 -7.225 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.763 15.871 -6.037 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.600 14.604 -7.804 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.481 15.466 -9.050 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.601 14.463 -8.371 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.900 13.817 -6.901 1.00 0.00 H new ATOM 0 HE ARG A 11 13.384 12.847 -9.159 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.628 12.324 -7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.664 10.662 -8.345 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.541 10.813 -9.786 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.979 9.842 -9.456 1.00 0.00 H new ATOM 157 N CYS A 12 10.964 16.733 -5.525 1.00 0.00 N ATOM 158 CA CYS A 12 9.564 16.674 -5.025 1.00 0.00 C ATOM 159 C CYS A 12 9.540 17.046 -3.514 1.00 0.00 C ATOM 160 O CYS A 12 9.995 16.341 -2.614 1.00 0.00 O ATOM 161 CB CYS A 12 8.984 15.280 -5.347 1.00 0.00 C ATOM 162 SG CYS A 12 7.201 15.232 -5.101 1.00 0.00 S ATOM 163 OXT CYS A 12 8.991 18.270 -3.276 1.00 0.00 O ATOM 0 H CYS A 12 11.661 16.483 -4.824 1.00 0.00 H new ATOM 0 HA CYS A 12 8.923 17.402 -5.522 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.217 15.018 -6.379 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.460 14.532 -4.713 1.00 0.00 H new TER 169 CYS A 12