USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 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+ -143:sc= 0.662 (180deg=0.102) USER MOD Single : A 4 SER OG : rot 31:sc= 0.478 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.355 13.506 9.626 1.00 0.00 N ATOM 2 CA GLY A 1 16.220 12.323 8.732 1.00 0.00 C ATOM 3 C GLY A 1 16.521 12.599 7.251 1.00 0.00 C ATOM 4 O GLY A 1 15.605 12.668 6.429 1.00 0.00 O ATOM 0 H1 GLY A 1 16.753 13.207 10.539 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.987 14.204 9.185 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.420 13.934 9.779 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.891 11.540 9.085 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.205 11.935 8.816 1.00 0.00 H new ATOM 9 N CYS A 2 17.803 12.733 6.901 1.00 0.00 N ATOM 10 CA CYS A 2 18.234 13.040 5.509 1.00 0.00 C ATOM 11 C CYS A 2 18.426 11.777 4.607 1.00 0.00 C ATOM 12 O CYS A 2 19.534 11.387 4.225 1.00 0.00 O ATOM 13 CB CYS A 2 19.472 13.947 5.637 1.00 0.00 C ATOM 14 SG CYS A 2 18.955 15.608 6.099 1.00 0.00 S ATOM 0 H CYS A 2 18.576 12.635 7.559 1.00 0.00 H new ATOM 0 HA CYS A 2 17.448 13.564 4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.154 13.545 6.386 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.016 13.973 4.693 1.00 0.00 H new ATOM 19 N CYS A 3 17.298 11.167 4.227 1.00 0.00 N ATOM 20 CA CYS A 3 17.260 9.848 3.561 1.00 0.00 C ATOM 21 C CYS A 3 17.632 9.835 2.035 1.00 0.00 C ATOM 22 O CYS A 3 18.822 9.902 1.709 1.00 0.00 O ATOM 23 CB CYS A 3 15.941 9.210 4.062 1.00 0.00 C ATOM 24 SG CYS A 3 14.421 10.218 4.012 1.00 0.00 S ATOM 0 H CYS A 3 16.374 11.574 4.372 1.00 0.00 H new ATOM 0 HA CYS A 3 18.083 9.189 3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.763 8.310 3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.096 8.892 5.093 1.00 0.00 H new ATOM 29 N SER A 4 16.681 9.704 1.100 1.00 0.00 N ATOM 30 CA SER A 4 16.968 9.680 -0.365 1.00 0.00 C ATOM 31 C SER A 4 17.030 11.103 -1.028 1.00 0.00 C ATOM 32 O SER A 4 15.995 11.725 -1.276 1.00 0.00 O ATOM 33 CB SER A 4 15.946 8.723 -1.030 1.00 0.00 C ATOM 34 OG SER A 4 14.624 9.262 -1.086 1.00 0.00 O ATOM 0 H SER A 4 15.690 9.611 1.323 1.00 0.00 H new ATOM 0 HA SER A 4 17.977 9.302 -0.527 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.280 8.491 -2.041 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.925 7.783 -0.478 1.00 0.00 H new ATOM 0 HG SER A 4 14.672 10.238 -1.164 1.00 0.00 H new ATOM 40 N ASP A 5 18.243 11.599 -1.343 1.00 0.00 N ATOM 41 CA ASP A 5 18.500 12.988 -1.849 1.00 0.00 C ATOM 42 C ASP A 5 17.480 13.651 -2.844 1.00 0.00 C ATOM 43 O ASP A 5 16.993 14.748 -2.569 1.00 0.00 O ATOM 44 CB ASP A 5 19.955 12.951 -2.397 1.00 0.00 C ATOM 45 CG ASP A 5 20.562 14.270 -2.867 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.336 14.946 -2.198 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.168 14.596 -4.127 1.00 0.00 O ATOM 0 H ASP A 5 19.096 11.046 -1.256 1.00 0.00 H new ATOM 0 HA ASP A 5 18.351 13.670 -1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.598 12.543 -1.617 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.983 12.251 -3.232 1.00 0.00 H new ATOM 53 N ALA A 6 17.141 13.020 -3.978 1.00 0.00 N ATOM 54 CA ALA A 6 16.188 13.605 -4.965 1.00 0.00 C ATOM 55 C ALA A 6 14.699 13.886 -4.539 1.00 0.00 C ATOM 56 O ALA A 6 13.978 14.565 -5.271 1.00 0.00 O ATOM 57 CB ALA A 6 16.261 12.675 -6.185 1.00 0.00 C ATOM 0 H ALA A 6 17.506 12.106 -4.245 1.00 0.00 H new ATOM 0 HA ALA A 6 16.513 14.631 -5.138 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.586 13.038 -6.960 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.281 12.660 -6.570 1.00 0.00 H new ATOM 0 HB3 ALA A 6 15.969 11.667 -5.892 1.00 0.00 H new ATOM 63 N ARG A 7 14.230 13.366 -3.394 1.00 0.00 N ATOM 64 CA ARG A 7 12.855 13.627 -2.869 1.00 0.00 C ATOM 65 C ARG A 7 12.888 13.973 -1.341 1.00 0.00 C ATOM 66 O ARG A 7 12.481 15.067 -0.951 1.00 0.00 O ATOM 67 CB ARG A 7 11.914 12.439 -3.240 1.00 0.00 C ATOM 68 CG ARG A 7 11.653 12.169 -4.748 1.00 0.00 C ATOM 69 CD ARG A 7 10.884 13.300 -5.452 1.00 0.00 C ATOM 70 NE ARG A 7 10.684 13.030 -6.905 1.00 0.00 N ATOM 71 CZ ARG A 7 11.400 13.557 -7.900 1.00 0.00 C ATOM 72 NH1 ARG A 7 12.431 14.326 -7.742 1.00 0.00 N ATOM 73 NH2 ARG A 7 11.038 13.291 -9.104 1.00 0.00 N ATOM 0 H ARG A 7 14.783 12.751 -2.797 1.00 0.00 H new ATOM 0 HA ARG A 7 12.437 14.513 -3.347 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.332 11.531 -2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.951 12.610 -2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.608 12.021 -5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.091 11.241 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.914 13.430 -4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.428 14.237 -5.330 1.00 0.00 H new ATOM 0 HE ARG A 7 9.935 12.387 -7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.748 14.568 -6.803 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.926 14.689 -8.557 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.228 12.695 -9.273 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.561 13.676 -9.891 1.00 0.00 H new ATOM 86 N CYS A 8 13.409 13.080 -0.485 1.00 0.00 N ATOM 87 CA CYS A 8 13.806 13.408 0.911 1.00 0.00 C ATOM 88 C CYS A 8 15.050 14.365 1.033 1.00 0.00 C ATOM 89 O CYS A 8 15.831 14.539 0.091 1.00 0.00 O ATOM 90 CB CYS A 8 14.072 12.006 1.502 1.00 0.00 C ATOM 91 SG CYS A 8 14.585 12.056 3.224 1.00 0.00 S ATOM 0 H CYS A 8 13.571 12.104 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 8 13.041 13.980 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.168 11.404 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.843 11.510 0.913 1.00 0.00 H new ATOM 96 N ALA A 9 15.232 15.003 2.203 1.00 0.00 N ATOM 97 CA ALA A 9 16.329 15.986 2.411 1.00 0.00 C ATOM 98 C ALA A 9 17.793 15.420 2.403 1.00 0.00 C ATOM 99 O ALA A 9 18.049 14.213 2.460 1.00 0.00 O ATOM 100 CB ALA A 9 15.999 16.704 3.734 1.00 0.00 C ATOM 0 H ALA A 9 14.640 14.861 3.021 1.00 0.00 H new ATOM 0 HA ALA A 9 16.352 16.655 1.551 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.770 17.444 3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.033 17.201 3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.961 15.975 4.544 1.00 0.00 H new ATOM 106 N TRP A 10 18.763 16.339 2.342 1.00 0.00 N ATOM 107 CA TRP A 10 20.221 16.038 2.423 1.00 0.00 C ATOM 108 C TRP A 10 21.040 16.815 3.519 1.00 0.00 C ATOM 109 O TRP A 10 22.138 16.366 3.854 1.00 0.00 O ATOM 110 CB TRP A 10 20.815 16.109 0.994 1.00 0.00 C ATOM 111 CG TRP A 10 20.737 17.444 0.236 1.00 0.00 C ATOM 112 CD1 TRP A 10 21.600 18.535 0.420 1.00 0.00 C ATOM 113 CD2 TRP A 10 19.942 17.778 -0.844 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.409 19.527 -0.560 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.387 19.025 -1.343 1.00 0.00 C ATOM 116 CE3 TRP A 10 18.881 17.089 -1.482 1.00 0.00 C ATOM 117 CZ2 TRP A 10 19.823 19.556 -2.521 1.00 0.00 C ATOM 118 CZ3 TRP A 10 18.328 17.644 -2.639 1.00 0.00 C ATOM 119 CH2 TRP A 10 18.798 18.855 -3.157 1.00 0.00 C ATOM 0 H TRP A 10 18.567 17.334 2.233 1.00 0.00 H new ATOM 0 HA TRP A 10 20.322 15.023 2.807 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.865 15.823 1.056 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.314 15.353 0.388 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.324 18.605 1.218 1.00 0.00 H new ATOM 0 HE1 TRP A 10 21.908 20.410 -0.667 1.00 0.00 H new ATOM 0 HE3 TRP A 10 18.508 16.157 -1.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 20.179 20.492 -2.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.523 17.129 -3.142 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.362 19.253 -4.061 1.00 0.00 H new ATOM 130 N ARG A 11 20.560 17.937 4.088 1.00 0.00 N ATOM 131 CA ARG A 11 21.222 18.641 5.232 1.00 0.00 C ATOM 132 C ARG A 11 20.391 18.459 6.544 1.00 0.00 C ATOM 133 O ARG A 11 19.267 18.962 6.645 1.00 0.00 O ATOM 134 CB ARG A 11 21.406 20.154 4.915 1.00 0.00 C ATOM 135 CG ARG A 11 22.181 20.468 3.619 1.00 0.00 C ATOM 136 CD ARG A 11 22.595 21.941 3.467 1.00 0.00 C ATOM 137 NE ARG A 11 22.898 22.230 2.036 1.00 0.00 N ATOM 138 CZ ARG A 11 22.003 22.628 1.131 1.00 0.00 C ATOM 139 NH1 ARG A 11 20.750 22.846 1.393 1.00 0.00 N ATOM 140 NH2 ARG A 11 22.395 22.816 -0.079 1.00 0.00 N ATOM 0 H ARG A 11 19.702 18.391 3.776 1.00 0.00 H new ATOM 0 HA ARG A 11 22.207 18.197 5.380 1.00 0.00 H new ATOM 0 HB2 ARG A 11 20.421 20.617 4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.925 20.623 5.751 1.00 0.00 H new ATOM 0 HG2 ARG A 11 23.076 19.847 3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.565 20.186 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.795 22.592 3.819 1.00 0.00 H new ATOM 0 HD3 ARG A 11 23.469 22.149 4.084 1.00 0.00 H new ATOM 0 HE ARG A 11 23.863 22.115 1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.397 22.714 2.341 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.119 23.150 0.651 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.372 22.661 -0.329 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.729 23.120 -0.789 1.00 0.00 H new ATOM 153 N CYS A 12 20.928 17.742 7.545 1.00 0.00 N ATOM 154 CA CYS A 12 20.268 17.568 8.869 1.00 0.00 C ATOM 155 C CYS A 12 21.163 18.122 10.020 1.00 0.00 C ATOM 156 O CYS A 12 22.226 17.595 10.352 1.00 0.00 O ATOM 157 CB CYS A 12 19.911 16.079 9.035 1.00 0.00 C ATOM 158 SG CYS A 12 18.469 15.668 8.036 1.00 0.00 S ATOM 0 H CYS A 12 21.827 17.265 7.470 1.00 0.00 H new ATOM 0 HA CYS A 12 19.347 18.149 8.920 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.757 15.460 8.737 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.710 15.861 10.084 1.00 0.00 H new