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 0.905 0.010 1.234 1.00 0.00 N ATOM 2 CA GLY A 1 1.294 -0.015 -0.166 1.00 0.00 C ATOM 3 C GLY A 1 1.872 1.334 -0.599 1.00 0.00 C ATOM 4 O GLY A 1 1.177 2.143 -1.210 1.00 0.00 O ATOM 0 H1 GLY A 1 0.516 -0.916 1.503 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.737 0.220 1.822 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.183 0.744 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.033 -0.800 -0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.429 -0.259 -0.783 1.00 0.00 H new ATOM 9 N CYS A 2 3.139 1.532 -0.265 1.00 0.00 N ATOM 10 CA CYS A 2 3.818 2.769 -0.612 1.00 0.00 C ATOM 11 C CYS A 2 4.259 2.682 -2.075 1.00 0.00 C ATOM 12 O CYS A 2 4.204 3.671 -2.804 1.00 0.00 O ATOM 13 CB CYS A 2 4.996 3.049 0.322 1.00 0.00 C ATOM 14 SG CYS A 2 5.624 4.767 0.273 1.00 0.00 S ATOM 0 H CYS A 2 3.712 0.858 0.242 1.00 0.00 H new ATOM 0 HA CYS A 2 3.134 3.608 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.695 2.816 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.811 2.372 0.068 1.00 0.00 H new ATOM 19 N CYS A 3 4.684 1.488 -2.461 1.00 0.00 N ATOM 20 CA CYS A 3 5.134 1.258 -3.823 1.00 0.00 C ATOM 21 C CYS A 3 3.913 1.297 -4.745 1.00 0.00 C ATOM 22 O CYS A 3 4.051 1.237 -5.966 1.00 0.00 O ATOM 23 CB CYS A 3 5.904 -0.057 -3.951 1.00 0.00 C ATOM 24 SG CYS A 3 6.817 -0.263 -5.523 1.00 0.00 S ATOM 0 H CYS A 3 4.726 0.669 -1.854 1.00 0.00 H new ATOM 0 HA CYS A 3 5.834 2.041 -4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.611 -0.129 -3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.202 -0.884 -3.844 1.00 0.00 H new ATOM 29 N SER A 4 2.747 1.396 -4.125 1.00 0.00 N ATOM 30 CA SER A 4 1.502 1.444 -4.874 1.00 0.00 C ATOM 31 C SER A 4 1.277 2.852 -5.426 1.00 0.00 C ATOM 32 O SER A 4 0.778 3.014 -6.539 1.00 0.00 O ATOM 33 CB SER A 4 0.319 1.019 -4.002 1.00 0.00 C ATOM 34 OG SER A 4 -0.840 0.731 -4.780 1.00 0.00 O ATOM 0 H SER A 4 2.637 1.444 -3.112 1.00 0.00 H new ATOM 0 HA SER A 4 1.576 0.743 -5.706 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.594 0.138 -3.421 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.090 1.812 -3.290 1.00 0.00 H new ATOM 0 HG SER A 4 -1.573 0.462 -4.188 1.00 0.00 H new ATOM 40 N ASP A 5 1.655 3.836 -4.623 1.00 0.00 N ATOM 41 CA ASP A 5 1.500 5.226 -5.017 1.00 0.00 C ATOM 42 C ASP A 5 2.700 5.646 -5.869 1.00 0.00 C ATOM 43 O ASP A 5 3.818 5.190 -5.640 1.00 0.00 O ATOM 44 CB ASP A 5 1.444 6.142 -3.793 1.00 0.00 C ATOM 45 CG ASP A 5 0.158 6.046 -2.971 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.869 6.628 -3.494 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.136 5.447 -1.886 1.00 0.00 O ATOM 0 H ASP A 5 2.068 3.698 -3.701 1.00 0.00 H new ATOM 0 HA ASP A 5 0.570 5.317 -5.577 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.289 5.910 -3.145 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.570 7.173 -4.124 1.00 0.00 H new ATOM 52 N PRO A 6 2.417 6.535 -6.859 1.00 0.00 N ATOM 53 CA PRO A 6 3.460 7.022 -7.746 1.00 0.00 C ATOM 54 C PRO A 6 4.351 8.043 -7.036 1.00 0.00 C ATOM 55 O PRO A 6 5.512 8.219 -7.401 1.00 0.00 O ATOM 56 CB PRO A 6 2.721 7.607 -8.938 1.00 0.00 C ATOM 57 CG PRO A 6 1.295 7.846 -8.468 1.00 0.00 C ATOM 58 CD PRO A 6 1.105 7.097 -7.159 1.00 0.00 C ATOM 0 HA PRO A 6 4.143 6.234 -8.065 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.185 8.537 -9.267 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.743 6.922 -9.786 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.112 8.911 -8.328 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.583 7.496 -9.215 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.770 7.765 -6.366 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.352 6.315 -7.256 1.00 0.00 H new ATOM 66 N ARG A 7 3.774 8.689 -6.034 1.00 0.00 N ATOM 67 CA ARG A 7 4.501 9.688 -5.269 1.00 0.00 C ATOM 68 C ARG A 7 5.541 9.015 -4.370 1.00 0.00 C ATOM 69 O ARG A 7 6.374 9.689 -3.766 1.00 0.00 O ATOM 70 CB ARG A 7 3.551 10.519 -4.405 1.00 0.00 C ATOM 71 CG ARG A 7 4.126 11.913 -4.142 1.00 0.00 C ATOM 72 CD ARG A 7 3.150 12.765 -3.328 1.00 0.00 C ATOM 73 NE ARG A 7 3.060 12.248 -1.944 1.00 0.00 N ATOM 74 CZ ARG A 7 2.193 12.712 -1.018 1.00 0.00 C ATOM 75 NH1 ARG A 7 1.378 13.749 -1.302 1.00 0.00 N ATOM 76 NH2 ARG A 7 2.156 12.134 0.168 1.00 0.00 N ATOM 0 H ARG A 7 2.811 8.540 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 7 5.001 10.349 -5.977 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.585 10.608 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.376 10.009 -3.458 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.071 11.825 -3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.341 12.406 -5.090 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.483 13.803 -3.316 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.165 12.751 -3.795 1.00 0.00 H new ATOM 0 HE ARG A 7 3.692 11.495 -1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.414 14.189 -2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.726 14.093 -0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.776 11.350 0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.508 12.471 0.880 1.00 0.00 H new ATOM 90 N CYS A 8 5.457 7.694 -4.309 1.00 0.00 N ATOM 91 CA CYS A 8 6.380 6.923 -3.494 1.00 0.00 C ATOM 92 C CYS A 8 7.134 5.954 -4.408 1.00 0.00 C ATOM 93 O CYS A 8 8.352 5.818 -4.304 1.00 0.00 O ATOM 94 CB CYS A 8 5.658 6.192 -2.360 1.00 0.00 C ATOM 95 SG CYS A 8 6.645 4.890 -1.535 1.00 0.00 S ATOM 0 H CYS A 8 4.764 7.138 -4.811 1.00 0.00 H new ATOM 0 HA CYS A 8 7.091 7.594 -3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.351 6.924 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.749 5.742 -2.758 1.00 0.00 H new ATOM 100 N ALA A 9 6.378 5.307 -5.283 1.00 0.00 N ATOM 101 CA ALA A 9 6.960 4.355 -6.215 1.00 0.00 C ATOM 102 C ALA A 9 8.062 5.045 -7.020 1.00 0.00 C ATOM 103 O ALA A 9 8.934 4.382 -7.580 1.00 0.00 O ATOM 104 CB ALA A 9 5.860 3.777 -7.107 1.00 0.00 C ATOM 0 H ALA A 9 5.368 5.423 -5.366 1.00 0.00 H new ATOM 0 HA ALA A 9 7.416 3.522 -5.679 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.296 3.063 -7.806 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.118 3.272 -6.489 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.381 4.583 -7.663 1.00 0.00 H new ATOM 110 N TRP A 10 7.988 6.368 -7.053 1.00 0.00 N ATOM 111 CA TRP A 10 8.969 7.155 -7.781 1.00 0.00 C ATOM 112 C TRP A 10 10.361 6.679 -7.363 1.00 0.00 C ATOM 113 O TRP A 10 11.311 6.771 -8.138 1.00 0.00 O ATOM 114 CB TRP A 10 8.753 8.651 -7.547 1.00 0.00 C ATOM 115 CG TRP A 10 9.874 9.535 -8.099 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.875 10.114 -7.423 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.068 9.918 -9.476 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.698 10.840 -8.261 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.190 10.717 -9.549 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.318 9.601 -10.623 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.666 11.265 -10.747 1.00 0.00 C ATOM 122 CZ3 TRP A 10 9.806 10.157 -11.812 1.00 0.00 C ATOM 123 CH2 TRP A 10 10.935 10.963 -11.902 1.00 0.00 C ATOM 0 H TRP A 10 7.264 6.915 -6.587 1.00 0.00 H new ATOM 0 HA TRP A 10 8.860 7.010 -8.856 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.810 8.948 -8.007 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.656 8.831 -6.476 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.020 10.024 -6.357 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.526 11.369 -7.986 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.436 8.978 -10.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.549 11.887 -10.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.267 9.945 -12.724 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.247 11.355 -12.859 1.00 0.00 H new ATOM 134 N ARG A 11 10.438 6.181 -6.138 1.00 0.00 N ATOM 135 CA ARG A 11 11.699 5.689 -5.607 1.00 0.00 C ATOM 136 C ARG A 11 11.497 4.333 -4.929 1.00 0.00 C ATOM 137 O ARG A 11 11.863 4.154 -3.769 1.00 0.00 O ATOM 138 CB ARG A 11 12.290 6.674 -4.596 1.00 0.00 C ATOM 139 CG ARG A 11 13.790 6.430 -4.408 1.00 0.00 C ATOM 140 CD ARG A 11 14.371 7.379 -3.358 1.00 0.00 C ATOM 141 NE ARG A 11 15.816 7.113 -3.179 1.00 0.00 N ATOM 142 CZ ARG A 11 16.608 7.781 -2.314 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.101 8.766 -1.542 1.00 0.00 N ATOM 144 NH2 ARG A 11 17.885 7.457 -2.234 1.00 0.00 N ATOM 0 H ARG A 11 9.648 6.107 -5.497 1.00 0.00 H new ATOM 0 HA ARG A 11 12.392 5.581 -6.442 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.124 7.696 -4.938 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.778 6.571 -3.639 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.959 5.397 -4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.307 6.571 -5.357 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.219 8.413 -3.667 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.849 7.249 -2.410 1.00 0.00 H new ATOM 0 HE ARG A 11 16.240 6.378 -3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.113 9.010 -1.610 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.706 9.266 -0.891 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.260 6.712 -2.821 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.497 7.952 -1.585 1.00 0.00 H new ATOM 158 N CYS A 12 10.915 3.411 -5.683 1.00 0.00 N ATOM 159 CA CYS A 12 10.661 2.076 -5.170 1.00 0.00 C ATOM 160 C CYS A 12 11.521 1.086 -5.959 1.00 0.00 C ATOM 161 O CYS A 12 11.268 0.840 -7.137 1.00 0.00 O ATOM 162 CB CYS A 12 9.175 1.718 -5.235 1.00 0.00 C ATOM 163 SG CYS A 12 8.796 -0.048 -4.941 1.00 0.00 S ATOM 0 H CYS A 12 10.612 3.563 -6.645 1.00 0.00 H new ATOM 0 HA CYS A 12 10.932 2.032 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.639 2.317 -4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.791 1.999 -6.216 1.00 0.00 H new HETATM 168 N NH2 A 13 12.494 0.560 -5.295 1.00 0.00 N TER 171 NH2 A 13