USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (2 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+ -106:sc= 0.0232 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.050 6.646 -4.130 1.00 0.00 N ATOM 2 CA GLY A 1 -5.552 5.399 -3.507 1.00 0.00 C ATOM 3 C GLY A 1 -4.399 4.569 -3.049 1.00 0.00 C ATOM 4 O GLY A 1 -3.372 4.480 -3.716 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.211 7.446 -3.485 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.032 6.554 -4.320 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.555 6.815 -5.023 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.200 5.637 -2.663 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.154 4.840 -4.223 1.00 0.00 H new ATOM 10 N CYS A 2 -4.538 3.920 -1.873 1.00 0.00 N ATOM 11 CA CYS A 2 -3.477 3.124 -1.296 1.00 0.00 C ATOM 12 C CYS A 2 -3.537 1.753 -1.897 1.00 0.00 C ATOM 13 O CYS A 2 -2.678 1.367 -2.685 1.00 0.00 O ATOM 14 CB CYS A 2 -3.589 3.004 0.252 1.00 0.00 C ATOM 15 SG CYS A 2 -2.284 2.019 1.079 1.00 0.00 S ATOM 0 H CYS A 2 -5.391 3.944 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.530 3.619 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.582 4.008 0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.556 2.563 0.493 1.00 0.00 H new ATOM 20 N CYS A 3 -4.583 0.986 -1.525 1.00 0.00 N ATOM 21 CA CYS A 3 -4.632 -0.461 -1.645 1.00 0.00 C ATOM 22 C CYS A 3 -4.640 -0.969 -3.061 1.00 0.00 C ATOM 23 O CYS A 3 -4.505 -2.165 -3.306 1.00 0.00 O ATOM 24 CB CYS A 3 -5.862 -1.065 -0.927 1.00 0.00 C ATOM 25 SG CYS A 3 -6.040 -0.478 0.788 1.00 0.00 S ATOM 0 H CYS A 3 -5.434 1.381 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.706 -0.784 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.763 -0.814 -1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.779 -2.152 -0.927 1.00 0.00 H new ATOM 30 N SER A 4 -4.788 -0.061 -4.037 1.00 0.00 N ATOM 31 CA SER A 4 -4.691 -0.359 -5.435 1.00 0.00 C ATOM 32 C SER A 4 -3.246 -0.525 -5.844 1.00 0.00 C ATOM 33 O SER A 4 -2.942 -1.295 -6.752 1.00 0.00 O ATOM 34 CB SER A 4 -5.293 0.789 -6.277 1.00 0.00 C ATOM 35 OG SER A 4 -6.524 1.224 -5.703 1.00 0.00 O ATOM 0 H SER A 4 -4.983 0.922 -3.848 1.00 0.00 H new ATOM 0 HA SER A 4 -5.240 -1.284 -5.611 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.591 1.622 -6.326 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.459 0.452 -7.300 1.00 0.00 H new ATOM 0 HG SER A 4 -6.897 1.952 -6.242 1.00 0.00 H new ATOM 41 N ASP A 5 -2.312 0.214 -5.201 1.00 0.00 N ATOM 42 CA ASP A 5 -0.944 0.283 -5.655 1.00 0.00 C ATOM 43 C ASP A 5 -0.141 -0.694 -4.825 1.00 0.00 C ATOM 44 O ASP A 5 -0.268 -0.650 -3.602 1.00 0.00 O ATOM 45 CB ASP A 5 -0.338 1.704 -5.505 1.00 0.00 C ATOM 46 CG ASP A 5 1.067 1.802 -6.110 1.00 0.00 C ATOM 47 OD1 ASP A 5 1.196 1.580 -7.344 1.00 0.00 O ATOM 48 OD2 ASP A 5 2.024 2.091 -5.346 1.00 0.00 O ATOM 0 H ASP A 5 -2.503 0.765 -4.365 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.914 0.038 -6.717 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.992 2.429 -5.990 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.296 1.969 -4.449 1.00 0.00 H new ATOM 53 N PRO A 6 0.721 -1.558 -5.376 1.00 0.00 N ATOM 54 CA PRO A 6 1.358 -2.624 -4.615 1.00 0.00 C ATOM 55 C PRO A 6 2.297 -2.125 -3.550 1.00 0.00 C ATOM 56 O PRO A 6 2.568 -2.863 -2.605 1.00 0.00 O ATOM 57 CB PRO A 6 2.153 -3.420 -5.660 1.00 0.00 C ATOM 58 CG PRO A 6 1.337 -3.254 -6.944 1.00 0.00 C ATOM 59 CD PRO A 6 0.770 -1.837 -6.815 1.00 0.00 C ATOM 0 HA PRO A 6 0.605 -3.207 -4.085 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.164 -3.030 -5.776 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.246 -4.469 -5.378 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.959 -3.360 -7.833 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.545 -4.000 -7.018 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.401 -1.114 -7.333 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.223 -1.770 -7.261 1.00 0.00 H new ATOM 67 N ARG A 7 2.804 -0.879 -3.688 1.00 0.00 N ATOM 68 CA ARG A 7 3.787 -0.314 -2.794 1.00 0.00 C ATOM 69 C ARG A 7 3.113 0.283 -1.588 1.00 0.00 C ATOM 70 O ARG A 7 3.781 0.764 -0.673 1.00 0.00 O ATOM 71 CB ARG A 7 4.616 0.804 -3.466 1.00 0.00 C ATOM 72 CG ARG A 7 5.332 0.345 -4.747 1.00 0.00 C ATOM 73 CD ARG A 7 6.191 1.444 -5.391 1.00 0.00 C ATOM 74 NE ARG A 7 5.290 2.543 -5.876 1.00 0.00 N ATOM 75 CZ ARG A 7 5.763 3.752 -6.308 1.00 0.00 C ATOM 76 NH1 ARG A 7 7.097 4.036 -6.289 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.881 4.689 -6.766 1.00 0.00 N ATOM 0 H ARG A 7 2.526 -0.247 -4.438 1.00 0.00 H new ATOM 0 HA ARG A 7 4.451 -1.131 -2.511 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.959 1.640 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.357 1.174 -2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.965 -0.511 -4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.589 0.005 -5.468 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.907 1.835 -4.668 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.767 1.035 -6.221 1.00 0.00 H new ATOM 0 HE ARG A 7 4.283 2.381 -5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.762 3.341 -5.948 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.430 4.943 -6.615 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.882 4.484 -6.783 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.221 5.594 -7.091 1.00 0.00 H new ATOM 91 N CYS A 8 1.766 0.261 -1.570 1.00 0.00 N ATOM 92 CA CYS A 8 0.975 0.715 -0.456 1.00 0.00 C ATOM 93 C CYS A 8 0.125 -0.453 -0.025 1.00 0.00 C ATOM 94 O CYS A 8 -0.091 -0.665 1.164 1.00 0.00 O ATOM 95 CB CYS A 8 0.126 1.957 -0.836 1.00 0.00 C ATOM 96 SG CYS A 8 -0.527 2.904 0.582 1.00 0.00 S ATOM 0 H CYS A 8 1.207 -0.082 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 8 1.608 1.041 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.735 2.622 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.711 1.632 -1.454 1.00 0.00 H new ATOM 101 N ALA A 9 -0.350 -1.286 -0.982 1.00 0.00 N ATOM 102 CA ALA A 9 -1.249 -2.403 -0.767 1.00 0.00 C ATOM 103 C ALA A 9 -0.788 -3.437 0.222 1.00 0.00 C ATOM 104 O ALA A 9 -1.615 -4.146 0.785 1.00 0.00 O ATOM 105 CB ALA A 9 -1.566 -3.173 -2.063 1.00 0.00 C ATOM 0 H ALA A 9 -0.094 -1.177 -1.963 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.125 -1.896 -0.364 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.243 -3.998 -1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.037 -2.500 -2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.642 -3.567 -2.488 1.00 0.00 H new ATOM 111 N TRP A 10 0.527 -3.537 0.502 1.00 0.00 N ATOM 112 CA TRP A 10 1.061 -4.433 1.514 1.00 0.00 C ATOM 113 C TRP A 10 0.642 -4.005 2.901 1.00 0.00 C ATOM 114 O TRP A 10 0.624 -4.811 3.827 1.00 0.00 O ATOM 115 CB TRP A 10 2.612 -4.532 1.493 1.00 0.00 C ATOM 116 CG TRP A 10 3.333 -3.208 1.668 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.494 -2.223 0.744 1.00 0.00 C ATOM 118 CD2 TRP A 10 3.903 -2.711 2.893 1.00 0.00 C ATOM 119 NE1 TRP A 10 4.120 -1.139 1.298 1.00 0.00 N ATOM 120 CE2 TRP A 10 4.403 -1.420 2.616 1.00 0.00 C ATOM 121 CE3 TRP A 10 4.004 -3.267 4.163 1.00 0.00 C ATOM 122 CZ2 TRP A 10 5.031 -0.671 3.604 1.00 0.00 C ATOM 123 CZ3 TRP A 10 4.619 -2.503 5.165 1.00 0.00 C ATOM 124 CH2 TRP A 10 5.130 -1.225 4.889 1.00 0.00 C ATOM 0 H TRP A 10 1.242 -2.990 0.022 1.00 0.00 H new ATOM 0 HA TRP A 10 0.648 -5.412 1.270 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.930 -5.211 2.284 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.922 -4.977 0.547 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.172 -2.287 -0.285 1.00 0.00 H new ATOM 0 HE1 TRP A 10 4.340 -0.268 0.815 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.621 -4.255 4.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.431 0.309 3.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.701 -2.904 6.164 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.606 -0.660 5.677 1.00 0.00 H new ATOM 135 N ARG A 11 0.288 -2.710 3.064 1.00 0.00 N ATOM 136 CA ARG A 11 -0.148 -2.146 4.316 1.00 0.00 C ATOM 137 C ARG A 11 -1.604 -2.475 4.511 1.00 0.00 C ATOM 138 O ARG A 11 -2.111 -2.476 5.630 1.00 0.00 O ATOM 139 CB ARG A 11 -0.028 -0.603 4.334 1.00 0.00 C ATOM 140 CG ARG A 11 1.394 -0.089 4.051 1.00 0.00 C ATOM 141 CD ARG A 11 1.441 1.436 3.872 1.00 0.00 C ATOM 142 NE ARG A 11 2.867 1.844 3.648 1.00 0.00 N ATOM 143 CZ ARG A 11 3.229 3.020 3.050 1.00 0.00 C ATOM 144 NH1 ARG A 11 2.292 3.895 2.579 1.00 0.00 N ATOM 145 NH2 ARG A 11 4.555 3.324 2.926 1.00 0.00 N ATOM 0 H ARG A 11 0.305 -2.033 2.301 1.00 0.00 H new ATOM 0 HA ARG A 11 0.484 -2.563 5.100 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.710 -0.186 3.593 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.351 -0.234 5.307 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.051 -0.376 4.872 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.779 -0.570 3.152 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.823 1.738 3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.038 1.934 4.754 1.00 0.00 H new ATOM 0 HE ARG A 11 3.605 1.212 3.958 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.300 3.677 2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.585 4.766 2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.261 2.677 3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.839 4.197 2.482 1.00 0.00 H new ATOM 159 N CYS A 12 -2.308 -2.743 3.391 1.00 0.00 N ATOM 160 CA CYS A 12 -3.703 -3.099 3.400 1.00 0.00 C ATOM 161 C CYS A 12 -3.791 -4.624 3.565 1.00 0.00 C ATOM 162 O CYS A 12 -4.488 -5.117 4.455 1.00 0.00 O ATOM 163 CB CYS A 12 -4.466 -2.715 2.108 1.00 0.00 C ATOM 164 SG CYS A 12 -4.284 -0.955 1.690 1.00 0.00 S ATOM 0 H CYS A 12 -1.900 -2.712 2.457 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.169 -2.546 4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.100 -3.322 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.524 -2.949 2.231 1.00 0.00 H new HETATM 169 N NH2 A 13 -3.087 -5.380 2.676 1.00 0.00 N TER 172 NH2 A 13