USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 14 SER OG : rot 180:sc= -0.0665 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 1.029 1.517 -0.816 1.00 0.00 N ATOM 2 CA GLY A 11 1.796 2.039 -1.967 1.00 0.00 C ATOM 3 C GLY A 11 1.219 1.575 -3.285 1.00 0.00 C ATOM 4 O GLY A 11 0.302 0.752 -3.309 1.00 0.00 O ATOM 0 HA2 GLY A 11 1.801 3.129 -1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.833 1.713 -1.890 1.00 0.00 H new ATOM 10 N PHE A 12 1.753 2.089 -4.376 1.00 0.00 N ATOM 11 CA PHE A 12 1.276 1.733 -5.701 1.00 0.00 C ATOM 12 C PHE A 12 2.186 0.716 -6.342 1.00 0.00 C ATOM 13 O PHE A 12 3.396 0.719 -6.110 1.00 0.00 O ATOM 14 CB PHE A 12 1.128 2.978 -6.587 1.00 0.00 C ATOM 15 CG PHE A 12 -0.185 3.681 -6.395 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.528 4.222 -5.164 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.092 3.777 -7.439 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.746 4.841 -4.979 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.312 4.400 -7.260 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.639 4.930 -6.027 1.00 0.00 C ATOM 0 H PHE A 12 2.522 2.759 -4.372 1.00 0.00 H new ATOM 0 HA PHE A 12 0.289 1.282 -5.595 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.940 3.671 -6.369 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.229 2.687 -7.633 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.168 4.157 -4.341 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.842 3.360 -8.403 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.001 5.256 -4.015 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.008 4.472 -8.082 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.594 5.414 -5.883 1.00 0.00 H new ATOM 30 N ARG A 13 1.604 -0.147 -7.152 1.00 0.00 N ATOM 31 CA ARG A 13 2.340 -1.232 -7.790 1.00 0.00 C ATOM 32 C ARG A 13 1.436 -1.934 -8.801 1.00 0.00 C ATOM 33 O ARG A 13 0.246 -1.650 -8.852 1.00 0.00 O ATOM 34 CB ARG A 13 2.942 -2.252 -6.771 1.00 0.00 C ATOM 35 CG ARG A 13 1.935 -3.069 -5.936 1.00 0.00 C ATOM 36 CD ARG A 13 1.619 -2.431 -4.567 1.00 0.00 C ATOM 37 NE ARG A 13 0.582 -3.177 -3.837 1.00 0.00 N ATOM 38 CZ ARG A 13 0.637 -3.454 -2.533 1.00 0.00 C ATOM 39 NH1 ARG A 13 1.691 -3.075 -1.814 1.00 0.00 N ATOM 40 NH2 ARG A 13 -0.357 -4.114 -1.949 1.00 0.00 N ATOM 0 H ARG A 13 0.612 -0.120 -7.389 1.00 0.00 H new ATOM 0 HA ARG A 13 3.194 -0.790 -8.303 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.574 -2.949 -7.320 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.590 -1.706 -6.085 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.009 -3.178 -6.501 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.333 -4.072 -5.779 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.528 -2.392 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.290 -1.402 -4.714 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.230 -3.503 -4.361 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.458 -2.572 -2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.731 -3.288 -0.817 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.164 -4.410 -2.498 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.313 -4.325 -0.952 1.00 0.00 H new ATOM 54 N SER A 14 1.977 -2.845 -9.596 1.00 0.00 N ATOM 55 CA SER A 14 1.173 -3.498 -10.605 1.00 0.00 C ATOM 56 C SER A 14 0.832 -4.934 -10.186 1.00 0.00 C ATOM 57 O SER A 14 1.674 -5.641 -9.628 1.00 0.00 O ATOM 58 CB SER A 14 1.905 -3.484 -11.956 1.00 0.00 C ATOM 59 OG SER A 14 1.020 -3.774 -13.026 1.00 0.00 O ATOM 0 H SER A 14 2.952 -3.142 -9.560 1.00 0.00 H new ATOM 0 HA SER A 14 0.237 -2.949 -10.711 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.362 -2.507 -12.114 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.713 -4.215 -11.942 1.00 0.00 H new ATOM 0 HG SER A 14 1.513 -3.756 -13.873 1.00 0.00 H new ATOM 65 N PRO A 15 -0.419 -5.376 -10.428 1.00 0.00 N ATOM 66 CA PRO A 15 -1.459 -4.542 -11.017 1.00 0.00 C ATOM 67 C PRO A 15 -2.304 -3.800 -9.964 1.00 0.00 C ATOM 68 O PRO A 15 -2.993 -2.826 -10.284 1.00 0.00 O ATOM 69 CB PRO A 15 -2.315 -5.560 -11.762 1.00 0.00 C ATOM 70 CG PRO A 15 -2.213 -6.817 -10.953 1.00 0.00 C ATOM 71 CD PRO A 15 -0.896 -6.758 -10.204 1.00 0.00 C ATOM 0 HA PRO A 15 -1.045 -3.751 -11.642 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.349 -5.224 -11.841 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.951 -5.714 -12.778 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.049 -6.897 -10.258 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.250 -7.695 -11.598 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.031 -6.967 -9.143 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.186 -7.492 -10.586 1.00 0.00 H new ATOM 79 N CYS A 16 -2.223 -4.230 -8.711 1.00 0.00 N ATOM 80 CA CYS A 16 -3.065 -3.631 -7.657 1.00 0.00 C ATOM 81 C CYS A 16 -2.230 -2.899 -6.606 1.00 0.00 C ATOM 82 O CYS A 16 -1.295 -3.472 -6.042 1.00 0.00 O ATOM 83 CB CYS A 16 -3.950 -4.695 -6.955 1.00 0.00 C ATOM 84 SG CYS A 16 -4.427 -6.107 -8.010 1.00 0.00 S ATOM 0 H CYS A 16 -1.601 -4.974 -8.394 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.709 -2.909 -8.159 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.416 -5.074 -6.084 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.855 -4.211 -6.589 1.00 0.00 H new ATOM 89 N PRO A 17 -2.549 -1.617 -6.318 1.00 0.00 N ATOM 90 CA PRO A 17 -3.606 -0.853 -6.997 1.00 0.00 C ATOM 91 C PRO A 17 -3.033 0.007 -8.149 1.00 0.00 C ATOM 92 O PRO A 17 -1.821 0.048 -8.346 1.00 0.00 O ATOM 93 CB PRO A 17 -4.082 0.048 -5.860 1.00 0.00 C ATOM 94 CG PRO A 17 -2.829 0.397 -5.136 1.00 0.00 C ATOM 95 CD PRO A 17 -1.920 -0.812 -5.250 1.00 0.00 C ATOM 0 HA PRO A 17 -4.376 -1.474 -7.455 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.586 0.937 -6.238 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.789 -0.467 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.360 1.278 -5.573 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.036 0.631 -4.092 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.901 -0.525 -5.511 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.865 -1.363 -4.311 1.00 0.00 H new ATOM 103 N PRO A 18 -3.891 0.713 -8.919 1.00 0.00 N ATOM 104 CA PRO A 18 -5.336 0.684 -8.775 1.00 0.00 C ATOM 105 C PRO A 18 -6.032 -0.140 -9.871 1.00 0.00 C ATOM 106 O PRO A 18 -7.251 -0.261 -9.881 1.00 0.00 O ATOM 107 CB PRO A 18 -5.674 2.156 -8.948 1.00 0.00 C ATOM 108 CG PRO A 18 -4.682 2.648 -9.975 1.00 0.00 C ATOM 109 CD PRO A 18 -3.498 1.688 -9.945 1.00 0.00 C ATOM 0 HA PRO A 18 -5.659 0.227 -7.840 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.700 2.291 -9.290 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.577 2.700 -8.008 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.134 2.673 -10.967 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.361 3.664 -9.746 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.338 1.213 -10.913 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.571 2.198 -9.683 1.00 0.00 H new ATOM 117 N PHE A 19 -5.250 -0.706 -10.778 1.00 0.00 N ATOM 118 CA PHE A 19 -5.800 -1.467 -11.893 1.00 0.00 C ATOM 119 C PHE A 19 -5.954 -2.933 -11.518 1.00 0.00 C ATOM 120 O PHE A 19 -5.294 -3.810 -12.083 1.00 0.00 O ATOM 121 CB PHE A 19 -4.911 -1.325 -13.133 1.00 0.00 C ATOM 122 CG PHE A 19 -4.657 0.100 -13.533 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.385 0.640 -13.444 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.690 0.901 -13.991 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.147 1.951 -13.801 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.459 2.214 -14.352 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.185 2.739 -14.255 1.00 0.00 C ATOM 0 H PHE A 19 -4.231 -0.653 -10.765 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.786 -1.065 -12.126 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.956 -1.816 -12.943 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.378 -1.849 -13.966 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.569 0.027 -13.091 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.688 0.494 -14.067 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.150 2.360 -13.725 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.272 2.829 -14.709 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.001 3.766 -14.534 1.00 0.00 H new ATOM 137 N CYS A 20 -6.823 -3.192 -10.566 1.00 0.00 N ATOM 138 CA CYS A 20 -7.035 -4.534 -10.081 1.00 0.00 C ATOM 139 C CYS A 20 -8.381 -5.063 -10.554 1.00 0.00 C ATOM 140 O CYS A 20 -9.424 -4.746 -9.975 1.00 0.00 O ATOM 141 CB CYS A 20 -6.959 -4.556 -8.558 1.00 0.00 C ATOM 142 SG CYS A 20 -6.453 -6.156 -7.863 1.00 0.00 S ATOM 0 H CYS A 20 -7.398 -2.483 -10.110 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.253 -5.180 -10.481 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.256 -3.791 -8.229 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.935 -4.288 -8.152 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.367 -5.841 -11.617 1.00 0.00 N TER 150 NH2 A 21