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+ -111:sc= 0.0907 (180deg=-0.668) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.930 -6.082 1.546 1.00 0.00 N ATOM 2 CA GLY A 1 -2.506 -5.708 1.776 1.00 0.00 C ATOM 3 C GLY A 1 -2.398 -4.294 2.358 1.00 0.00 C ATOM 4 O GLY A 1 -3.389 -3.615 2.550 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.206 -6.827 2.217 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.535 -5.248 1.687 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.044 -6.432 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.044 -6.422 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.956 -5.762 0.837 1.00 0.00 H new ATOM 10 N CYS A 2 -1.179 -3.896 2.623 1.00 0.00 N ATOM 11 CA CYS A 2 -0.926 -2.539 3.194 1.00 0.00 C ATOM 12 C CYS A 2 -1.142 -1.510 2.089 1.00 0.00 C ATOM 13 O CYS A 2 -2.005 -0.666 2.225 1.00 0.00 O ATOM 14 CB CYS A 2 0.511 -2.532 3.745 1.00 0.00 C ATOM 15 SG CYS A 2 0.989 -1.126 4.778 1.00 0.00 S ATOM 0 H CYS A 2 -0.342 -4.458 2.467 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.604 -2.289 4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.655 -3.443 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.198 -2.580 2.900 1.00 0.00 H new ATOM 20 N CYS A 3 -0.369 -1.607 1.035 1.00 0.00 N ATOM 21 CA CYS A 3 -0.520 -0.639 -0.105 1.00 0.00 C ATOM 22 C CYS A 3 -1.878 -0.801 -0.794 1.00 0.00 C ATOM 23 O CYS A 3 -2.261 0.051 -1.574 1.00 0.00 O ATOM 24 CB CYS A 3 0.621 -0.862 -1.121 1.00 0.00 C ATOM 25 SG CYS A 3 0.350 -0.374 -2.844 1.00 0.00 S ATOM 0 H CYS A 3 0.359 -2.311 0.911 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.466 0.375 0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.498 -0.325 -0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.870 -1.923 -1.112 1.00 0.00 H new ATOM 30 N SER A 4 -2.569 -1.879 -0.495 1.00 0.00 N ATOM 31 CA SER A 4 -3.918 -2.122 -1.112 1.00 0.00 C ATOM 32 C SER A 4 -4.797 -0.911 -0.734 1.00 0.00 C ATOM 33 O SER A 4 -5.736 -0.557 -1.420 1.00 0.00 O ATOM 34 CB SER A 4 -4.508 -3.418 -0.535 1.00 0.00 C ATOM 35 OG SER A 4 -5.749 -3.577 -1.211 1.00 0.00 O ATOM 0 H SER A 4 -2.257 -2.603 0.152 1.00 0.00 H new ATOM 0 HA SER A 4 -3.859 -2.230 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.848 -4.267 -0.712 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.650 -3.344 0.543 1.00 0.00 H new ATOM 0 HG SER A 4 -6.191 -4.393 -0.895 1.00 0.00 H new ATOM 41 N ASP A 5 -4.416 -0.336 0.379 1.00 0.00 N ATOM 42 CA ASP A 5 -5.078 0.857 0.970 1.00 0.00 C ATOM 43 C ASP A 5 -3.954 1.916 0.928 1.00 0.00 C ATOM 44 O ASP A 5 -2.831 1.594 1.263 1.00 0.00 O ATOM 45 CB ASP A 5 -5.479 0.549 2.413 1.00 0.00 C ATOM 46 CG ASP A 5 -6.329 -0.731 2.447 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.528 -0.596 2.261 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.724 -1.771 2.655 1.00 0.00 O ATOM 0 H ASP A 5 -3.625 -0.671 0.929 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.984 1.174 0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.589 0.424 3.030 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.042 1.383 2.831 1.00 0.00 H new ATOM 53 N PRO A 6 -4.239 3.135 0.532 1.00 0.00 N ATOM 54 CA PRO A 6 -3.163 4.131 0.245 1.00 0.00 C ATOM 55 C PRO A 6 -2.366 4.544 1.489 1.00 0.00 C ATOM 56 O PRO A 6 -1.423 5.305 1.382 1.00 0.00 O ATOM 57 CB PRO A 6 -3.882 5.314 -0.410 1.00 0.00 C ATOM 58 CG PRO A 6 -5.386 5.136 -0.122 1.00 0.00 C ATOM 59 CD PRO A 6 -5.612 3.681 0.323 1.00 0.00 C ATOM 0 HA PRO A 6 -2.402 3.705 -0.409 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.520 6.259 -0.005 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.694 5.335 -1.483 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.710 5.828 0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.974 5.359 -1.012 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.201 3.633 1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.153 3.114 -0.434 1.00 0.00 H new ATOM 67 N ARG A 7 -2.765 4.032 2.626 1.00 0.00 N ATOM 68 CA ARG A 7 -2.061 4.354 3.905 1.00 0.00 C ATOM 69 C ARG A 7 -0.578 3.964 3.778 1.00 0.00 C ATOM 70 O ARG A 7 0.281 4.575 4.383 1.00 0.00 O ATOM 71 CB ARG A 7 -2.756 3.575 5.050 1.00 0.00 C ATOM 72 CG ARG A 7 -2.871 2.057 4.734 1.00 0.00 C ATOM 73 CD ARG A 7 -3.775 1.405 5.803 1.00 0.00 C ATOM 74 NE ARG A 7 -4.164 0.032 5.351 1.00 0.00 N ATOM 75 CZ ARG A 7 -3.349 -0.989 5.418 1.00 0.00 C ATOM 76 NH1 ARG A 7 -2.139 -0.848 5.890 1.00 0.00 N ATOM 77 NH2 ARG A 7 -3.793 -2.142 5.000 1.00 0.00 N ATOM 0 H ARG A 7 -3.558 3.397 2.724 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.110 5.421 4.124 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.195 3.712 5.974 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.751 3.987 5.217 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.291 1.907 3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.885 1.593 4.737 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.250 1.351 6.756 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.665 2.013 5.963 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.101 -0.113 4.976 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.820 0.066 6.212 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.513 -1.652 5.937 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.743 -2.222 4.638 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.190 -2.964 5.035 1.00 0.00 H new ATOM 91 N CYS A 8 -0.344 2.949 2.983 1.00 0.00 N ATOM 92 CA CYS A 8 1.035 2.438 2.739 1.00 0.00 C ATOM 93 C CYS A 8 1.556 3.055 1.428 1.00 0.00 C ATOM 94 O CYS A 8 2.543 3.766 1.407 1.00 0.00 O ATOM 95 CB CYS A 8 0.953 0.938 2.620 1.00 0.00 C ATOM 96 SG CYS A 8 2.156 -0.054 3.534 1.00 0.00 S ATOM 0 H CYS A 8 -1.073 2.442 2.481 1.00 0.00 H new ATOM 0 HA CYS A 8 1.713 2.704 3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.043 0.632 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.042 0.682 1.564 1.00 0.00 H new ATOM 101 N ALA A 9 0.838 2.733 0.381 1.00 0.00 N ATOM 102 CA ALA A 9 1.137 3.204 -1.005 1.00 0.00 C ATOM 103 C ALA A 9 2.592 2.979 -1.479 1.00 0.00 C ATOM 104 O ALA A 9 3.157 3.822 -2.151 1.00 0.00 O ATOM 105 CB ALA A 9 0.770 4.709 -1.075 1.00 0.00 C ATOM 0 H ALA A 9 0.016 2.132 0.437 1.00 0.00 H new ATOM 0 HA ALA A 9 0.540 2.600 -1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.976 5.088 -2.076 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.289 4.836 -0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.364 5.263 -0.348 1.00 0.00 H new ATOM 111 N TRP A 10 3.165 1.852 -1.123 1.00 0.00 N ATOM 112 CA TRP A 10 4.577 1.551 -1.548 1.00 0.00 C ATOM 113 C TRP A 10 4.573 0.819 -2.897 1.00 0.00 C ATOM 114 O TRP A 10 5.336 -0.099 -3.132 1.00 0.00 O ATOM 115 CB TRP A 10 5.295 0.672 -0.469 1.00 0.00 C ATOM 116 CG TRP A 10 4.437 -0.534 -0.091 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.394 -0.425 0.761 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.538 -1.834 -0.501 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.901 -1.635 0.842 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.514 -2.552 0.125 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.414 -2.502 -1.358 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.366 -3.916 -0.105 1.00 0.00 C ATOM 123 CZ3 TRP A 10 5.267 -3.867 -1.586 1.00 0.00 C ATOM 124 CH2 TRP A 10 4.244 -4.575 -0.960 1.00 0.00 C ATOM 0 H TRP A 10 2.720 1.128 -0.559 1.00 0.00 H new ATOM 0 HA TRP A 10 5.118 2.491 -1.652 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.258 0.333 -0.852 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.498 1.272 0.418 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.044 0.464 1.264 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.092 -1.853 1.424 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.209 -1.958 -1.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.571 -4.463 0.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.948 -4.379 -2.250 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.132 -5.634 -1.138 1.00 0.00 H new ATOM 135 N ARG A 11 3.689 1.273 -3.751 1.00 0.00 N ATOM 136 CA ARG A 11 3.517 0.697 -5.126 1.00 0.00 C ATOM 137 C ARG A 11 3.134 -0.797 -5.072 1.00 0.00 C ATOM 138 O ARG A 11 3.104 -1.454 -6.095 1.00 0.00 O ATOM 139 CB ARG A 11 4.846 0.871 -5.929 1.00 0.00 C ATOM 140 CG ARG A 11 5.280 2.364 -6.033 1.00 0.00 C ATOM 141 CD ARG A 11 4.539 3.112 -7.165 1.00 0.00 C ATOM 142 NE ARG A 11 3.070 3.161 -6.875 1.00 0.00 N ATOM 143 CZ ARG A 11 2.162 2.690 -7.697 1.00 0.00 C ATOM 144 NH1 ARG A 11 2.487 2.138 -8.837 1.00 0.00 N ATOM 145 NH2 ARG A 11 0.912 2.792 -7.338 1.00 0.00 N ATOM 0 H ARG A 11 3.057 2.046 -3.546 1.00 0.00 H new ATOM 0 HA ARG A 11 2.706 1.232 -5.621 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.637 0.297 -5.447 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.720 0.461 -6.931 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.087 2.863 -5.083 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.355 2.417 -6.208 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.932 4.124 -7.261 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.713 2.611 -8.117 1.00 0.00 H new ATOM 0 HE ARG A 11 2.761 3.580 -5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.468 2.065 -9.107 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.760 1.780 -9.456 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.671 3.226 -6.447 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.176 2.438 -7.949 1.00 0.00 H new ATOM 159 N CYS A 12 2.850 -1.278 -3.881 1.00 0.00 N ATOM 160 CA CYS A 12 2.459 -2.707 -3.651 1.00 0.00 C ATOM 161 C CYS A 12 3.504 -3.707 -4.177 1.00 0.00 C ATOM 162 O CYS A 12 4.542 -3.342 -4.695 1.00 0.00 O ATOM 163 CB CYS A 12 1.087 -2.954 -4.332 1.00 0.00 C ATOM 164 SG CYS A 12 -0.358 -2.065 -3.693 1.00 0.00 S ATOM 0 H CYS A 12 2.875 -0.716 -3.030 1.00 0.00 H new ATOM 0 HA CYS A 12 2.395 -2.873 -2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.190 -2.706 -5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.874 -4.021 -4.274 1.00 0.00 H new HETATM 169 N NH2 A 13 3.271 -4.986 -4.061 1.00 0.00 N TER 172 NH2 A 13