USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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+ -134:sc= 0.114 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0499 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.549 1.045 2.656 1.00 0.00 N ATOM 2 CA GLY A 1 9.530 1.865 3.325 1.00 0.00 C ATOM 3 C GLY A 1 9.369 3.201 2.623 1.00 0.00 C ATOM 4 O GLY A 1 9.978 3.442 1.585 1.00 0.00 O ATOM 0 H1 GLY A 1 10.191 0.076 2.536 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.765 1.452 1.724 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.413 1.026 3.234 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.577 1.335 3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.812 2.027 4.365 1.00 0.00 H new ATOM 10 N CYS A 2 8.560 4.095 3.196 1.00 0.00 N ATOM 11 CA CYS A 2 8.438 5.524 2.899 1.00 0.00 C ATOM 12 C CYS A 2 7.902 5.900 1.509 1.00 0.00 C ATOM 13 O CYS A 2 7.415 7.013 1.344 1.00 0.00 O ATOM 14 CB CYS A 2 9.775 6.220 3.192 1.00 0.00 C ATOM 15 SG CYS A 2 9.641 7.930 3.767 1.00 0.00 S ATOM 0 H CYS A 2 7.921 3.815 3.940 1.00 0.00 H new ATOM 0 HA CYS A 2 7.652 5.885 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.311 5.641 3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.381 6.204 2.286 1.00 0.00 H new ATOM 20 N CYS A 3 7.921 5.011 0.516 1.00 0.00 N ATOM 21 CA CYS A 3 7.606 5.328 -0.879 1.00 0.00 C ATOM 22 C CYS A 3 6.187 5.850 -1.104 1.00 0.00 C ATOM 23 O CYS A 3 5.899 6.386 -2.178 1.00 0.00 O ATOM 24 CB CYS A 3 7.758 4.066 -1.718 1.00 0.00 C ATOM 25 SG CYS A 3 9.337 3.221 -1.538 1.00 0.00 S ATOM 0 H CYS A 3 8.161 4.030 0.661 1.00 0.00 H new ATOM 0 HA CYS A 3 8.297 6.121 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.959 3.373 -1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.619 4.326 -2.767 1.00 0.00 H new ATOM 30 N SER A 4 5.289 5.675 -0.136 1.00 0.00 N ATOM 31 CA SER A 4 3.917 6.117 -0.204 1.00 0.00 C ATOM 32 C SER A 4 3.838 7.638 -0.044 1.00 0.00 C ATOM 33 O SER A 4 2.920 8.275 -0.569 1.00 0.00 O ATOM 34 CB SER A 4 3.177 5.424 0.945 1.00 0.00 C ATOM 35 OG SER A 4 3.898 5.489 2.169 1.00 0.00 O ATOM 0 H SER A 4 5.514 5.205 0.741 1.00 0.00 H new ATOM 0 HA SER A 4 3.472 5.866 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.200 5.888 1.077 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.002 4.380 0.684 1.00 0.00 H new ATOM 0 HG SER A 4 3.388 5.036 2.873 1.00 0.00 H new ATOM 41 N ASP A 5 4.784 8.219 0.692 1.00 0.00 N ATOM 42 CA ASP A 5 4.773 9.593 1.158 1.00 0.00 C ATOM 43 C ASP A 5 5.323 10.514 0.059 1.00 0.00 C ATOM 44 O ASP A 5 6.420 10.271 -0.458 1.00 0.00 O ATOM 45 CB ASP A 5 5.606 9.662 2.441 1.00 0.00 C ATOM 46 CG ASP A 5 5.768 11.092 2.925 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.622 11.804 2.363 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.081 11.495 3.889 1.00 0.00 O ATOM 0 H ASP A 5 5.618 7.714 0.991 1.00 0.00 H new ATOM 0 HA ASP A 5 3.760 9.929 1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.128 9.066 3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.588 9.224 2.262 1.00 0.00 H new ATOM 53 N PRO A 6 4.593 11.572 -0.338 1.00 0.00 N ATOM 54 CA PRO A 6 4.981 12.405 -1.471 1.00 0.00 C ATOM 55 C PRO A 6 6.237 13.236 -1.188 1.00 0.00 C ATOM 56 O PRO A 6 6.896 13.687 -2.129 1.00 0.00 O ATOM 57 CB PRO A 6 3.767 13.295 -1.754 1.00 0.00 C ATOM 58 CG PRO A 6 3.121 13.430 -0.378 1.00 0.00 C ATOM 59 CD PRO A 6 3.342 12.049 0.234 1.00 0.00 C ATOM 0 HA PRO A 6 5.246 11.792 -2.333 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.061 14.263 -2.160 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.090 12.839 -2.476 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.591 14.215 0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.062 13.676 -0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.403 12.105 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.518 11.376 -0.005 1.00 0.00 H new ATOM 67 N ARG A 7 6.614 13.432 0.078 1.00 0.00 N ATOM 68 CA ARG A 7 7.826 14.130 0.494 1.00 0.00 C ATOM 69 C ARG A 7 9.033 13.192 0.504 1.00 0.00 C ATOM 70 O ARG A 7 10.155 13.651 0.713 1.00 0.00 O ATOM 71 CB ARG A 7 7.550 14.745 1.880 1.00 0.00 C ATOM 72 CG ARG A 7 8.367 15.978 2.278 1.00 0.00 C ATOM 73 CD ARG A 7 8.214 16.247 3.786 1.00 0.00 C ATOM 74 NE ARG A 7 6.814 16.464 4.197 1.00 0.00 N ATOM 75 CZ ARG A 7 6.138 17.619 4.146 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.696 18.711 3.639 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.895 17.685 4.605 1.00 0.00 N ATOM 0 H ARG A 7 6.062 13.096 0.867 1.00 0.00 H new ATOM 0 HA ARG A 7 8.077 14.920 -0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.494 15.011 1.927 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.718 13.973 2.631 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.418 15.823 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.032 16.846 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.623 15.404 4.343 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.805 17.123 4.054 1.00 0.00 H new ATOM 0 HE ARG A 7 6.310 15.653 4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.651 18.677 3.282 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.170 19.584 3.606 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.452 16.855 4.998 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.383 18.566 4.565 1.00 0.00 H new ATOM 91 N CYS A 8 8.825 11.907 0.225 1.00 0.00 N ATOM 92 CA CYS A 8 9.789 10.817 0.376 1.00 0.00 C ATOM 93 C CYS A 8 10.005 10.057 -0.936 1.00 0.00 C ATOM 94 O CYS A 8 10.922 9.244 -1.043 1.00 0.00 O ATOM 95 CB CYS A 8 9.304 9.845 1.454 1.00 0.00 C ATOM 96 SG CYS A 8 10.629 9.021 2.362 1.00 0.00 S ATOM 0 H CYS A 8 7.928 11.579 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 8 10.742 11.258 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.678 10.389 2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.674 9.088 0.987 1.00 0.00 H new ATOM 101 N ALA A 9 9.244 10.388 -1.982 1.00 0.00 N ATOM 102 CA ALA A 9 9.485 9.962 -3.358 1.00 0.00 C ATOM 103 C ALA A 9 10.830 10.467 -3.919 1.00 0.00 C ATOM 104 O ALA A 9 11.128 10.246 -5.091 1.00 0.00 O ATOM 105 CB ALA A 9 8.326 10.458 -4.226 1.00 0.00 C ATOM 0 H ALA A 9 8.418 10.979 -1.889 1.00 0.00 H new ATOM 0 HA ALA A 9 9.543 8.874 -3.371 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.487 10.150 -5.259 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.391 10.032 -3.862 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.273 11.546 -4.176 1.00 0.00 H new ATOM 111 N TRP A 10 11.646 11.167 -3.124 1.00 0.00 N ATOM 112 CA TRP A 10 13.055 11.369 -3.364 1.00 0.00 C ATOM 113 C TRP A 10 13.722 10.007 -3.534 1.00 0.00 C ATOM 114 O TRP A 10 14.175 9.690 -4.635 1.00 0.00 O ATOM 115 CB TRP A 10 13.631 12.158 -2.185 1.00 0.00 C ATOM 116 CG TRP A 10 13.480 13.647 -2.243 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.589 14.335 -2.993 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.255 14.656 -1.527 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.771 15.688 -2.802 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.759 15.944 -1.880 1.00 0.00 C ATOM 121 CE3 TRP A 10 15.331 14.618 -0.614 1.00 0.00 C ATOM 122 CZ2 TRP A 10 14.283 17.125 -1.336 1.00 0.00 C ATOM 123 CZ3 TRP A 10 15.856 15.795 -0.051 1.00 0.00 C ATOM 124 CH2 TRP A 10 15.329 17.048 -0.404 1.00 0.00 C ATOM 0 H TRP A 10 11.320 11.619 -2.270 1.00 0.00 H new ATOM 0 HA TRP A 10 13.235 11.940 -4.275 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.156 11.802 -1.271 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.693 11.925 -2.104 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.848 13.892 -3.642 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.238 16.411 -3.285 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.760 13.665 -0.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.885 18.085 -1.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.669 15.735 0.657 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.727 17.948 0.040 1.00 0.00 H new ATOM 135 N GLU A 11 13.783 9.199 -2.472 1.00 0.00 N ATOM 136 CA GLU A 11 14.642 8.018 -2.438 1.00 0.00 C ATOM 137 C GLU A 11 13.965 6.791 -1.824 1.00 0.00 C ATOM 138 O GLU A 11 14.617 5.750 -1.731 1.00 0.00 O ATOM 139 CB GLU A 11 15.961 8.391 -1.745 1.00 0.00 C ATOM 140 CG GLU A 11 17.143 7.550 -2.244 1.00 0.00 C ATOM 141 CD GLU A 11 18.446 8.112 -1.691 1.00 0.00 C ATOM 142 OE1 GLU A 11 18.673 8.008 -0.465 1.00 0.00 O ATOM 143 OE2 GLU A 11 19.220 8.730 -2.457 1.00 0.00 O ATOM 0 H GLU A 11 13.242 9.345 -1.620 1.00 0.00 H new ATOM 0 HA GLU A 11 14.854 7.710 -3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.172 9.447 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.853 8.258 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.021 6.513 -1.930 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.169 7.553 -3.334 1.00 0.00 H new ATOM 150 N CYS A 12 12.675 6.902 -1.476 1.00 0.00 N ATOM 151 CA CYS A 12 11.720 5.809 -1.280 1.00 0.00 C ATOM 152 C CYS A 12 12.364 4.633 -0.526 1.00 0.00 C ATOM 153 O CYS A 12 12.441 3.497 -0.983 1.00 0.00 O ATOM 154 CB CYS A 12 11.052 5.532 -2.651 1.00 0.00 C ATOM 155 SG CYS A 12 10.412 3.894 -3.118 1.00 0.00 S ATOM 0 H CYS A 12 12.248 7.814 -1.315 1.00 0.00 H new ATOM 0 HA CYS A 12 10.902 6.061 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.218 6.228 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.779 5.811 -3.413 1.00 0.00 H new HETATM 160 N NH2 A 13 12.894 4.899 0.656 1.00 0.00 N TER 163 NH2 A 13