USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.254 -0.282 1.252 1.00 0.00 N ATOM 2 CA GLY A 1 1.482 -0.208 -0.181 1.00 0.00 C ATOM 3 C GLY A 1 2.027 1.166 -0.579 1.00 0.00 C ATOM 4 O GLY A 1 1.290 2.004 -1.094 1.00 0.00 O ATOM 0 H1 GLY A 1 0.885 -1.223 1.497 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.150 -0.120 1.755 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.564 0.444 1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.186 -0.984 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.550 -0.401 -0.712 1.00 0.00 H new ATOM 9 N CYS A 2 3.313 1.352 -0.325 1.00 0.00 N ATOM 10 CA CYS A 2 3.966 2.610 -0.650 1.00 0.00 C ATOM 11 C CYS A 2 4.299 2.606 -2.143 1.00 0.00 C ATOM 12 O CYS A 2 4.213 3.639 -2.805 1.00 0.00 O ATOM 13 CB CYS A 2 5.209 2.841 0.211 1.00 0.00 C ATOM 14 SG CYS A 2 5.857 4.552 0.179 1.00 0.00 S ATOM 0 H CYS A 2 3.921 0.653 0.102 1.00 0.00 H new ATOM 0 HA CYS A 2 3.293 3.439 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.974 2.576 1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.995 2.163 -0.122 1.00 0.00 H new ATOM 19 N CYS A 3 4.675 1.432 -2.630 1.00 0.00 N ATOM 20 CA CYS A 3 5.022 1.279 -4.033 1.00 0.00 C ATOM 21 C CYS A 3 3.734 1.354 -4.856 1.00 0.00 C ATOM 22 O CYS A 3 3.775 1.290 -6.084 1.00 0.00 O ATOM 23 CB CYS A 3 5.788 -0.019 -4.289 1.00 0.00 C ATOM 24 SG CYS A 3 6.585 -0.129 -5.932 1.00 0.00 S ATOM 0 H CYS A 3 4.747 0.578 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 3 5.693 2.084 -4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.554 -0.130 -3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.101 -0.858 -4.177 1.00 0.00 H new ATOM 29 N SER A 4 2.623 1.491 -4.149 1.00 0.00 N ATOM 30 CA SER A 4 1.327 1.576 -4.799 1.00 0.00 C ATOM 31 C SER A 4 1.105 2.989 -5.342 1.00 0.00 C ATOM 32 O SER A 4 0.509 3.163 -6.405 1.00 0.00 O ATOM 33 CB SER A 4 0.201 1.195 -3.835 1.00 0.00 C ATOM 34 OG SER A 4 -1.010 0.893 -4.522 1.00 0.00 O ATOM 0 H SER A 4 2.593 1.545 -3.131 1.00 0.00 H new ATOM 0 HA SER A 4 1.314 0.869 -5.628 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.507 0.332 -3.243 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.028 2.015 -3.138 1.00 0.00 H new ATOM 0 HG SER A 4 -1.704 0.653 -3.872 1.00 0.00 H new ATOM 40 N ASP A 5 1.596 3.962 -4.589 1.00 0.00 N ATOM 41 CA ASP A 5 1.460 5.354 -4.982 1.00 0.00 C ATOM 42 C ASP A 5 2.650 5.752 -5.856 1.00 0.00 C ATOM 43 O ASP A 5 3.762 5.264 -5.657 1.00 0.00 O ATOM 44 CB ASP A 5 1.443 6.272 -3.759 1.00 0.00 C ATOM 45 CG ASP A 5 0.514 7.483 -3.871 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.736 7.199 -4.009 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.962 8.638 -3.829 1.00 0.00 O ATOM 0 H ASP A 5 2.089 3.814 -3.708 1.00 0.00 H new ATOM 0 HA ASP A 5 0.521 5.460 -5.526 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.148 5.686 -2.888 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.457 6.627 -3.576 1.00 0.00 H new ATOM 52 N PRO A 6 2.370 6.658 -6.831 1.00 0.00 N ATOM 53 CA PRO A 6 3.406 7.127 -7.737 1.00 0.00 C ATOM 54 C PRO A 6 4.339 8.117 -7.037 1.00 0.00 C ATOM 55 O PRO A 6 5.485 8.291 -7.447 1.00 0.00 O ATOM 56 CB PRO A 6 2.656 7.742 -8.906 1.00 0.00 C ATOM 57 CG PRO A 6 1.248 8.014 -8.402 1.00 0.00 C ATOM 58 CD PRO A 6 1.066 7.258 -7.096 1.00 0.00 C ATOM 0 HA PRO A 6 4.061 6.326 -8.079 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.137 8.662 -9.237 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.641 7.065 -9.760 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.097 9.083 -8.249 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.511 7.690 -9.136 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.767 7.927 -6.289 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.290 6.497 -7.183 1.00 0.00 H new ATOM 66 N ARG A 7 3.812 8.740 -5.992 1.00 0.00 N ATOM 67 CA ARG A 7 4.584 9.708 -5.232 1.00 0.00 C ATOM 68 C ARG A 7 5.651 8.997 -4.396 1.00 0.00 C ATOM 69 O ARG A 7 6.556 9.638 -3.864 1.00 0.00 O ATOM 70 CB ARG A 7 3.682 10.525 -4.305 1.00 0.00 C ATOM 71 CG ARG A 7 4.286 11.904 -4.028 1.00 0.00 C ATOM 72 CD ARG A 7 3.367 12.734 -3.130 1.00 0.00 C ATOM 73 NE ARG A 7 2.151 13.128 -3.874 1.00 0.00 N ATOM 74 CZ ARG A 7 1.096 13.762 -3.320 1.00 0.00 C ATOM 75 NH1 ARG A 7 1.122 14.128 -2.020 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.037 14.018 -4.067 1.00 0.00 N ATOM 0 H ARG A 7 2.861 8.593 -5.655 1.00 0.00 H new ATOM 0 HA ARG A 7 5.063 10.382 -5.942 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.697 10.640 -4.758 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.540 9.991 -3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.260 11.790 -3.552 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.451 12.428 -4.969 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.092 12.158 -2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.893 13.622 -2.780 1.00 0.00 H new ATOM 0 HE ARG A 7 2.107 12.907 -4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.943 13.926 -1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.321 14.607 -1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.025 13.737 -5.048 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.768 14.496 -3.663 1.00 0.00 H new ATOM 90 N CYS A 8 5.510 7.683 -4.308 1.00 0.00 N ATOM 91 CA CYS A 8 6.451 6.879 -3.547 1.00 0.00 C ATOM 92 C CYS A 8 7.144 5.912 -4.508 1.00 0.00 C ATOM 93 O CYS A 8 8.354 5.706 -4.420 1.00 0.00 O ATOM 94 CB CYS A 8 5.763 6.143 -2.395 1.00 0.00 C ATOM 95 SG CYS A 8 6.742 4.782 -1.660 1.00 0.00 S ATOM 0 H CYS A 8 4.758 7.155 -4.751 1.00 0.00 H new ATOM 0 HA CYS A 8 7.196 7.527 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.525 6.864 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.817 5.738 -2.755 1.00 0.00 H new ATOM 100 N ALA A 9 6.349 5.345 -5.403 1.00 0.00 N ATOM 101 CA ALA A 9 6.872 4.405 -6.380 1.00 0.00 C ATOM 102 C ALA A 9 8.003 5.070 -7.167 1.00 0.00 C ATOM 103 O ALA A 9 8.861 4.388 -7.725 1.00 0.00 O ATOM 104 CB ALA A 9 5.736 3.925 -7.285 1.00 0.00 C ATOM 0 H ALA A 9 5.346 5.518 -5.472 1.00 0.00 H new ATOM 0 HA ALA A 9 7.287 3.528 -5.884 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.128 3.220 -8.018 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.973 3.434 -6.681 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.297 4.779 -7.801 1.00 0.00 H new ATOM 110 N TRP A 10 7.968 6.394 -7.186 1.00 0.00 N ATOM 111 CA TRP A 10 8.979 7.159 -7.896 1.00 0.00 C ATOM 112 C TRP A 10 10.353 6.635 -7.470 1.00 0.00 C ATOM 113 O TRP A 10 11.311 6.702 -8.239 1.00 0.00 O ATOM 114 CB TRP A 10 8.808 8.659 -7.646 1.00 0.00 C ATOM 115 CG TRP A 10 8.157 9.412 -8.808 1.00 0.00 C ATOM 116 CD1 TRP A 10 8.067 9.034 -10.090 1.00 0.00 C ATOM 117 CD2 TRP A 10 7.504 10.698 -8.741 1.00 0.00 C ATOM 118 NE1 TRP A 10 7.407 9.977 -10.852 1.00 0.00 N ATOM 119 CE2 TRP A 10 7.053 11.021 -10.005 1.00 0.00 C ATOM 120 CE3 TRP A 10 7.302 11.559 -7.649 1.00 0.00 C ATOM 121 CZ2 TRP A 10 6.373 12.209 -10.295 1.00 0.00 C ATOM 122 CZ3 TRP A 10 6.619 12.742 -7.955 1.00 0.00 C ATOM 123 CH2 TRP A 10 6.159 13.083 -9.222 1.00 0.00 C ATOM 0 H TRP A 10 7.255 6.957 -6.721 1.00 0.00 H new ATOM 0 HA TRP A 10 8.875 7.030 -8.973 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.204 8.801 -6.750 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.785 9.097 -7.444 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.462 8.107 -10.479 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.215 9.919 -11.852 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.647 11.326 -6.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.031 12.440 -11.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.437 13.439 -7.150 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.639 14.017 -9.378 1.00 0.00 H new ATOM 134 N ARG A 11 10.404 6.127 -6.248 1.00 0.00 N ATOM 135 CA ARG A 11 11.644 5.593 -5.711 1.00 0.00 C ATOM 136 C ARG A 11 11.392 4.244 -5.036 1.00 0.00 C ATOM 137 O ARG A 11 11.854 4.008 -3.921 1.00 0.00 O ATOM 138 CB ARG A 11 12.266 6.556 -4.697 1.00 0.00 C ATOM 139 CG ARG A 11 13.767 6.302 -4.549 1.00 0.00 C ATOM 140 CD ARG A 11 14.371 7.198 -3.466 1.00 0.00 C ATOM 141 NE ARG A 11 14.371 8.608 -3.916 1.00 0.00 N ATOM 142 CZ ARG A 11 14.735 9.650 -3.139 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.175 9.445 -1.880 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.655 10.873 -3.631 1.00 0.00 N ATOM 0 H ARG A 11 9.607 6.074 -5.614 1.00 0.00 H new ATOM 0 HA ARG A 11 12.337 5.463 -6.542 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.097 7.585 -5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.777 6.438 -3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.939 5.255 -4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.266 6.488 -5.500 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.799 7.102 -2.543 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.389 6.879 -3.245 1.00 0.00 H new ATOM 0 HE ARG A 11 14.078 8.805 -4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.235 8.497 -1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.448 10.238 -1.300 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.322 11.019 -4.584 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.926 11.672 -3.058 1.00 0.00 H new ATOM 158 N CYS A 12 10.660 3.393 -5.739 1.00 0.00 N ATOM 159 CA CYS A 12 10.341 2.074 -5.222 1.00 0.00 C ATOM 160 C CYS A 12 11.647 1.297 -5.047 1.00 0.00 C ATOM 161 O CYS A 12 12.583 1.467 -5.827 1.00 0.00 O ATOM 162 CB CYS A 12 9.354 1.334 -6.127 1.00 0.00 C ATOM 163 SG CYS A 12 8.594 -0.154 -5.379 1.00 0.00 S ATOM 0 H CYS A 12 10.278 3.592 -6.664 1.00 0.00 H new ATOM 0 HA CYS A 12 9.845 2.171 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.561 2.023 -6.416 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.870 1.041 -7.041 1.00 0.00 H new HETATM 168 N NH2 A 13 11.669 0.483 -4.047 1.00 0.00 N TER 171 NH2 A 13