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 15.252 15.140 8.468 1.00 0.00 N ATOM 2 CA GLY A 1 15.369 13.882 7.682 1.00 0.00 C ATOM 3 C GLY A 1 16.188 14.033 6.391 1.00 0.00 C ATOM 4 O GLY A 1 15.682 14.543 5.390 1.00 0.00 O ATOM 0 H1 GLY A 1 14.688 14.964 9.324 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.200 15.469 8.740 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.786 15.868 7.890 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.829 13.116 8.306 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.370 13.528 7.428 1.00 0.00 H new ATOM 9 N CYS A 2 17.446 13.590 6.413 1.00 0.00 N ATOM 10 CA CYS A 2 18.372 13.686 5.254 1.00 0.00 C ATOM 11 C CYS A 2 18.807 12.273 4.750 1.00 0.00 C ATOM 12 O CYS A 2 19.703 11.636 5.317 1.00 0.00 O ATOM 13 CB CYS A 2 19.558 14.551 5.717 1.00 0.00 C ATOM 14 SG CYS A 2 19.025 16.238 6.049 1.00 0.00 S ATOM 0 H CYS A 2 17.865 13.151 7.233 1.00 0.00 H new ATOM 0 HA CYS A 2 17.888 14.148 4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.999 14.120 6.616 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.333 14.554 4.951 1.00 0.00 H new ATOM 19 N CYS A 3 18.161 11.776 3.681 1.00 0.00 N ATOM 20 CA CYS A 3 18.237 10.350 3.279 1.00 0.00 C ATOM 21 C CYS A 3 18.131 10.122 1.731 1.00 0.00 C ATOM 22 O CYS A 3 19.146 10.235 1.034 1.00 0.00 O ATOM 23 CB CYS A 3 17.324 9.524 4.228 1.00 0.00 C ATOM 24 SG CYS A 3 15.652 10.148 4.596 1.00 0.00 S ATOM 0 H CYS A 3 17.573 12.343 3.071 1.00 0.00 H new ATOM 0 HA CYS A 3 19.238 9.947 3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.218 8.527 3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.850 9.409 5.176 1.00 0.00 H new ATOM 29 N SER A 4 16.958 9.782 1.177 1.00 0.00 N ATOM 30 CA SER A 4 16.790 9.441 -0.270 1.00 0.00 C ATOM 31 C SER A 4 16.696 10.653 -1.277 1.00 0.00 C ATOM 32 O SER A 4 15.636 10.936 -1.840 1.00 0.00 O ATOM 33 CB SER A 4 15.614 8.435 -0.358 1.00 0.00 C ATOM 34 OG SER A 4 14.372 8.976 0.112 1.00 0.00 O ATOM 0 H SER A 4 16.089 9.731 1.709 1.00 0.00 H new ATOM 0 HA SER A 4 17.714 8.987 -0.627 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.495 8.115 -1.393 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.860 7.547 0.224 1.00 0.00 H new ATOM 0 HG SER A 4 13.669 8.299 0.031 1.00 0.00 H new ATOM 40 N ASP A 5 17.847 11.309 -1.528 1.00 0.00 N ATOM 41 CA ASP A 5 18.057 12.525 -2.388 1.00 0.00 C ATOM 42 C ASP A 5 16.847 13.317 -3.015 1.00 0.00 C ATOM 43 O ASP A 5 16.421 14.327 -2.447 1.00 0.00 O ATOM 44 CB ASP A 5 19.221 12.158 -3.359 1.00 0.00 C ATOM 45 CG ASP A 5 20.003 13.292 -4.022 1.00 0.00 C ATOM 46 OD1 ASP A 5 19.637 14.461 -4.074 1.00 0.00 O ATOM 47 OD2 ASP A 5 21.168 12.840 -4.560 1.00 0.00 O ATOM 0 H ASP A 5 18.724 10.993 -1.114 1.00 0.00 H new ATOM 0 HA ASP A 5 18.300 13.343 -1.710 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.932 11.544 -2.807 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.808 11.533 -4.151 1.00 0.00 H new ATOM 53 N ALA A 6 16.271 12.868 -4.147 1.00 0.00 N ATOM 54 CA ALA A 6 15.057 13.503 -4.753 1.00 0.00 C ATOM 55 C ALA A 6 13.664 13.370 -4.016 1.00 0.00 C ATOM 56 O ALA A 6 12.649 13.879 -4.500 1.00 0.00 O ATOM 57 CB ALA A 6 15.004 12.945 -6.187 1.00 0.00 C ATOM 0 H ALA A 6 16.620 12.065 -4.671 1.00 0.00 H new ATOM 0 HA ALA A 6 15.187 14.583 -4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.140 13.360 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 6 15.915 13.221 -6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 6 14.919 11.859 -6.152 1.00 0.00 H new ATOM 63 N ARG A 7 13.614 12.730 -2.840 1.00 0.00 N ATOM 64 CA ARG A 7 12.459 12.748 -1.904 1.00 0.00 C ATOM 65 C ARG A 7 12.923 13.354 -0.539 1.00 0.00 C ATOM 66 O ARG A 7 12.624 14.512 -0.240 1.00 0.00 O ATOM 67 CB ARG A 7 11.862 11.312 -1.790 1.00 0.00 C ATOM 68 CG ARG A 7 11.230 10.708 -3.061 1.00 0.00 C ATOM 69 CD ARG A 7 9.937 11.418 -3.474 1.00 0.00 C ATOM 70 NE ARG A 7 9.383 10.851 -4.731 1.00 0.00 N ATOM 71 CZ ARG A 7 9.642 11.298 -5.958 1.00 0.00 C ATOM 72 NH1 ARG A 7 10.485 12.246 -6.230 1.00 0.00 N ATOM 73 NH2 ARG A 7 9.000 10.762 -6.930 1.00 0.00 N ATOM 0 H ARG A 7 14.392 12.168 -2.495 1.00 0.00 H new ATOM 0 HA ARG A 7 11.654 13.384 -2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.654 10.642 -1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.103 11.323 -1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.947 10.763 -3.880 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.021 9.652 -2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.200 11.327 -2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.132 12.482 -3.608 1.00 0.00 H new ATOM 0 HE ARG A 7 8.752 10.054 -4.647 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.001 12.701 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.632 12.536 -7.197 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.321 10.023 -6.747 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.168 11.075 -7.886 1.00 0.00 H new ATOM 86 N CYS A 8 13.678 12.601 0.271 1.00 0.00 N ATOM 87 CA CYS A 8 14.274 13.074 1.543 1.00 0.00 C ATOM 88 C CYS A 8 15.705 13.649 1.307 1.00 0.00 C ATOM 89 O CYS A 8 16.623 12.912 0.945 1.00 0.00 O ATOM 90 CB CYS A 8 14.232 11.806 2.416 1.00 0.00 C ATOM 91 SG CYS A 8 15.196 11.980 3.920 1.00 0.00 S ATOM 0 H CYS A 8 13.900 11.627 0.064 1.00 0.00 H new ATOM 0 HA CYS A 8 13.751 13.904 2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.197 11.580 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.609 10.960 1.842 1.00 0.00 H new ATOM 96 N ALA A 9 15.895 14.969 1.468 1.00 0.00 N ATOM 97 CA ALA A 9 17.112 15.658 0.960 1.00 0.00 C ATOM 98 C ALA A 9 18.444 15.400 1.760 1.00 0.00 C ATOM 99 O ALA A 9 18.832 14.248 1.966 1.00 0.00 O ATOM 100 CB ALA A 9 16.675 17.125 0.756 1.00 0.00 C ATOM 0 H ALA A 9 15.232 15.584 1.941 1.00 0.00 H new ATOM 0 HA ALA A 9 17.448 15.232 0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.517 17.707 0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.857 17.164 0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.342 17.541 1.707 1.00 0.00 H new ATOM 106 N TRP A 10 19.214 16.434 2.121 1.00 0.00 N ATOM 107 CA TRP A 10 20.673 16.296 2.436 1.00 0.00 C ATOM 108 C TRP A 10 21.211 17.219 3.581 1.00 0.00 C ATOM 109 O TRP A 10 22.068 16.762 4.341 1.00 0.00 O ATOM 110 CB TRP A 10 21.527 16.334 1.130 1.00 0.00 C ATOM 111 CG TRP A 10 21.314 17.525 0.182 1.00 0.00 C ATOM 112 CD1 TRP A 10 21.864 18.805 0.344 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.466 17.619 -0.906 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.357 19.722 -0.596 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.505 18.956 -1.372 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.607 16.670 -1.519 1.00 0.00 C ATOM 117 CZ2 TRP A 10 19.690 19.354 -2.451 1.00 0.00 C ATOM 118 CZ3 TRP A 10 18.795 17.093 -2.573 1.00 0.00 C ATOM 119 CH2 TRP A 10 18.841 18.412 -3.038 1.00 0.00 C ATOM 0 H TRP A 10 18.864 17.388 2.207 1.00 0.00 H new ATOM 0 HA TRP A 10 20.789 15.307 2.879 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.579 16.313 1.414 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.330 15.419 0.571 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.591 19.058 1.101 1.00 0.00 H new ATOM 0 HE1 TRP A 10 21.568 20.716 -0.684 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.582 15.645 -1.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 19.721 20.369 -2.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.120 16.390 -3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.210 18.707 -3.864 1.00 0.00 H new ATOM 130 N ARG A 11 20.737 18.472 3.743 1.00 0.00 N ATOM 131 CA ARG A 11 21.231 19.396 4.808 1.00 0.00 C ATOM 132 C ARG A 11 20.570 19.124 6.203 1.00 0.00 C ATOM 133 O ARG A 11 19.467 19.605 6.490 1.00 0.00 O ATOM 134 CB ARG A 11 20.995 20.868 4.359 1.00 0.00 C ATOM 135 CG ARG A 11 21.830 21.338 3.152 1.00 0.00 C ATOM 136 CD ARG A 11 21.561 22.792 2.754 1.00 0.00 C ATOM 137 NE ARG A 11 22.312 23.087 1.505 1.00 0.00 N ATOM 138 CZ ARG A 11 21.953 23.973 0.583 1.00 0.00 C ATOM 139 NH1 ARG A 11 20.892 24.717 0.651 1.00 0.00 N ATOM 140 NH2 ARG A 11 22.714 24.110 -0.442 1.00 0.00 N ATOM 0 H ARG A 11 20.010 18.876 3.152 1.00 0.00 H new ATOM 0 HA ARG A 11 22.298 19.215 4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.939 20.990 4.117 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.207 21.525 5.203 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.889 21.223 3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.619 20.691 2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.494 22.951 2.601 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.873 23.467 3.551 1.00 0.00 H new ATOM 0 HE ARG A 11 23.174 22.566 1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.268 24.643 1.454 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.682 25.376 -0.099 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.561 23.548 -0.527 1.00 0.00 H new ATOM 0 HH22 ARG A 11 22.471 24.781 -1.171 1.00 0.00 H new ATOM 153 N CYS A 12 21.259 18.383 7.081 1.00 0.00 N ATOM 154 CA CYS A 12 20.884 18.246 8.516 1.00 0.00 C ATOM 155 C CYS A 12 22.114 18.618 9.398 1.00 0.00 C ATOM 156 O CYS A 12 23.140 17.939 9.405 1.00 0.00 O ATOM 157 CB CYS A 12 20.404 16.802 8.777 1.00 0.00 C ATOM 158 SG CYS A 12 18.800 16.477 8.020 1.00 0.00 S ATOM 0 H CYS A 12 22.095 17.857 6.827 1.00 0.00 H new ATOM 0 HA CYS A 12 20.068 18.922 8.771 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.139 16.099 8.385 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.340 16.630 9.851 1.00 0.00 H new