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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 1.196 2.483 -0.892 1.00 0.00 N ATOM 2 CA GLY A 11 2.174 2.256 -1.970 1.00 0.00 C ATOM 3 C GLY A 11 1.530 1.629 -3.177 1.00 0.00 C ATOM 4 O GLY A 11 0.480 0.999 -3.064 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.632 3.204 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.974 1.611 -1.607 1.00 0.00 H new ATOM 10 N PHE A 12 2.147 1.796 -4.330 1.00 0.00 N ATOM 11 CA PHE A 12 1.616 1.236 -5.555 1.00 0.00 C ATOM 12 C PHE A 12 2.404 0.022 -5.990 1.00 0.00 C ATOM 13 O PHE A 12 3.634 0.017 -5.954 1.00 0.00 O ATOM 14 CB PHE A 12 1.576 2.289 -6.673 1.00 0.00 C ATOM 15 CG PHE A 12 0.356 3.163 -6.618 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.088 3.937 -5.503 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.538 3.189 -7.677 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.046 4.718 -5.442 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.671 3.973 -7.621 1.00 0.00 C ATOM 20 CZ PHE A 12 -1.927 4.735 -6.500 1.00 0.00 C ATOM 0 H PHE A 12 3.017 2.316 -4.443 1.00 0.00 H new ATOM 0 HA PHE A 12 0.593 0.917 -5.354 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.466 2.914 -6.607 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.611 1.786 -7.639 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.776 3.929 -4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.345 2.589 -8.554 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.243 5.316 -4.565 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.358 3.990 -8.454 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.817 5.344 -6.452 1.00 0.00 H new ATOM 30 N ARG A 13 1.685 -1.005 -6.390 1.00 0.00 N ATOM 31 CA ARG A 13 2.291 -2.248 -6.867 1.00 0.00 C ATOM 32 C ARG A 13 1.603 -2.624 -8.174 1.00 0.00 C ATOM 33 O ARG A 13 0.628 -1.981 -8.557 1.00 0.00 O ATOM 34 CB ARG A 13 2.169 -3.446 -5.849 1.00 0.00 C ATOM 35 CG ARG A 13 3.142 -3.469 -4.606 1.00 0.00 C ATOM 36 CD ARG A 13 3.076 -2.241 -3.661 1.00 0.00 C ATOM 37 NE ARG A 13 1.868 -2.203 -2.807 1.00 0.00 N ATOM 38 CZ ARG A 13 1.821 -1.662 -1.588 1.00 0.00 C ATOM 39 NH1 ARG A 13 2.910 -1.128 -1.044 1.00 0.00 N ATOM 40 NH2 ARG A 13 0.683 -1.665 -0.909 1.00 0.00 N ATOM 0 H ARG A 13 0.665 -1.011 -6.397 1.00 0.00 H new ATOM 0 HA ARG A 13 3.359 -2.071 -6.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.146 -3.460 -5.472 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.317 -4.372 -6.405 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.929 -4.363 -4.021 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.164 -3.564 -4.973 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.960 -2.239 -3.023 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.113 -1.332 -4.261 1.00 0.00 H new ATOM 0 HE ARG A 13 1.013 -2.619 -3.175 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.791 -1.130 -1.559 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.865 -0.717 -0.112 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.154 -2.080 -1.318 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.644 -1.252 0.023 1.00 0.00 H new ATOM 54 N SER A 14 2.091 -3.635 -8.868 1.00 0.00 N ATOM 55 CA SER A 14 1.489 -4.011 -10.117 1.00 0.00 C ATOM 56 C SER A 14 0.772 -5.353 -9.991 1.00 0.00 C ATOM 57 O SER A 14 1.342 -6.322 -9.482 1.00 0.00 O ATOM 58 CB SER A 14 2.550 -4.065 -11.209 1.00 0.00 C ATOM 59 OG SER A 14 3.219 -2.815 -11.320 1.00 0.00 O ATOM 0 H SER A 14 2.893 -4.200 -8.586 1.00 0.00 H new ATOM 0 HA SER A 14 0.746 -3.260 -10.387 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.271 -4.851 -10.984 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.086 -4.321 -12.162 1.00 0.00 H new ATOM 0 HG SER A 14 3.898 -2.869 -12.025 1.00 0.00 H new ATOM 65 N PRO A 15 -0.497 -5.428 -10.437 1.00 0.00 N ATOM 66 CA PRO A 15 -1.220 -4.292 -11.003 1.00 0.00 C ATOM 67 C PRO A 15 -2.071 -3.538 -9.961 1.00 0.00 C ATOM 68 O PRO A 15 -2.540 -2.426 -10.217 1.00 0.00 O ATOM 69 CB PRO A 15 -2.124 -4.974 -12.026 1.00 0.00 C ATOM 70 CG PRO A 15 -2.429 -6.322 -11.440 1.00 0.00 C ATOM 71 CD PRO A 15 -1.312 -6.653 -10.467 1.00 0.00 C ATOM 0 HA PRO A 15 -0.550 -3.533 -11.408 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.036 -4.400 -12.191 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.627 -5.067 -12.992 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.392 -6.311 -10.930 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.492 -7.077 -12.224 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.702 -6.898 -9.479 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.731 -7.512 -10.803 1.00 0.00 H new ATOM 79 N CYS A 16 -2.243 -4.136 -8.789 1.00 0.00 N ATOM 80 CA CYS A 16 -3.103 -3.528 -7.745 1.00 0.00 C ATOM 81 C CYS A 16 -2.263 -2.870 -6.646 1.00 0.00 C ATOM 82 O CYS A 16 -1.354 -3.499 -6.094 1.00 0.00 O ATOM 83 CB CYS A 16 -4.052 -4.575 -7.095 1.00 0.00 C ATOM 84 SG CYS A 16 -4.526 -5.967 -8.185 1.00 0.00 S ATOM 0 H CYS A 16 -1.814 -5.024 -8.527 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.704 -2.769 -8.246 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.569 -4.978 -6.205 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.958 -4.067 -6.764 1.00 0.00 H new ATOM 89 N PRO A 17 -2.545 -1.588 -6.307 1.00 0.00 N ATOM 90 CA PRO A 17 -3.566 -0.769 -6.973 1.00 0.00 C ATOM 91 C PRO A 17 -2.967 0.055 -8.134 1.00 0.00 C ATOM 92 O PRO A 17 -1.750 0.061 -8.331 1.00 0.00 O ATOM 93 CB PRO A 17 -3.992 0.162 -5.838 1.00 0.00 C ATOM 94 CG PRO A 17 -2.727 0.428 -5.105 1.00 0.00 C ATOM 95 CD PRO A 17 -1.909 -0.845 -5.194 1.00 0.00 C ATOM 0 HA PRO A 17 -4.371 -1.354 -7.418 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.434 1.082 -6.220 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.737 -0.306 -5.194 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.190 1.267 -5.548 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.927 0.690 -4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.860 -0.634 -5.400 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.944 -1.410 -4.263 1.00 0.00 H new ATOM 103 N PRO A 18 -3.808 0.768 -8.915 1.00 0.00 N ATOM 104 CA PRO A 18 -5.251 0.776 -8.764 1.00 0.00 C ATOM 105 C PRO A 18 -5.961 -0.078 -9.825 1.00 0.00 C ATOM 106 O PRO A 18 -7.191 -0.127 -9.872 1.00 0.00 O ATOM 107 CB PRO A 18 -5.563 2.249 -8.989 1.00 0.00 C ATOM 108 CG PRO A 18 -4.558 2.689 -10.025 1.00 0.00 C ATOM 109 CD PRO A 18 -3.401 1.699 -9.974 1.00 0.00 C ATOM 0 HA PRO A 18 -5.582 0.365 -7.810 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.585 2.390 -9.341 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.461 2.822 -8.068 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.009 2.704 -11.017 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.209 3.701 -9.818 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.264 1.190 -10.928 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.458 2.192 -9.737 1.00 0.00 H new ATOM 117 N PHE A 19 -5.186 -0.741 -10.667 1.00 0.00 N ATOM 118 CA PHE A 19 -5.745 -1.555 -11.728 1.00 0.00 C ATOM 119 C PHE A 19 -5.867 -2.985 -11.266 1.00 0.00 C ATOM 120 O PHE A 19 -4.931 -3.766 -11.382 1.00 0.00 O ATOM 121 CB PHE A 19 -4.876 -1.478 -12.987 1.00 0.00 C ATOM 122 CG PHE A 19 -4.600 -0.075 -13.443 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.322 0.449 -13.376 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.622 0.722 -13.927 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.066 1.742 -13.784 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.374 2.016 -14.339 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.095 2.527 -14.267 1.00 0.00 C ATOM 0 H PHE A 19 -4.167 -0.730 -10.634 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.736 -1.173 -11.974 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.929 -1.982 -12.795 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.369 -2.022 -13.792 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.514 -0.161 -13.000 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.626 0.327 -13.983 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.063 2.139 -13.726 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.180 2.627 -14.717 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.898 3.539 -14.588 1.00 0.00 H new ATOM 137 N CYS A 20 -7.006 -3.325 -10.724 1.00 0.00 N ATOM 138 CA CYS A 20 -7.198 -4.649 -10.203 1.00 0.00 C ATOM 139 C CYS A 20 -8.501 -5.238 -10.706 1.00 0.00 C ATOM 140 O CYS A 20 -9.566 -5.003 -10.132 1.00 0.00 O ATOM 141 CB CYS A 20 -7.177 -4.616 -8.680 1.00 0.00 C ATOM 142 SG CYS A 20 -6.535 -6.134 -7.919 1.00 0.00 S ATOM 0 H CYS A 20 -7.811 -2.705 -10.633 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.384 -5.284 -10.552 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.569 -3.772 -8.353 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.189 -4.439 -8.316 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.424 -5.989 -11.786 1.00 0.00 N TER 150 NH2 A 21