USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (0 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 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 3.342 1.455 -0.235 1.00 0.00 N ATOM 10 CA CYS A 2 4.011 2.695 -0.591 1.00 0.00 C ATOM 11 C CYS A 2 4.366 2.639 -2.078 1.00 0.00 C ATOM 12 O CYS A 2 4.286 3.647 -2.777 1.00 0.00 O ATOM 13 CB CYS A 2 5.243 2.944 0.280 1.00 0.00 C ATOM 14 SG CYS A 2 5.877 4.660 0.241 1.00 0.00 S ATOM 0 HA CYS A 2 3.343 3.537 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.000 2.685 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.038 2.271 -0.039 1.00 0.00 H new ATOM 19 N CYS A 3 4.749 1.449 -2.518 1.00 0.00 N ATOM 20 CA CYS A 3 5.116 1.248 -3.909 1.00 0.00 C ATOM 21 C CYS A 3 3.843 1.314 -4.757 1.00 0.00 C ATOM 22 O CYS A 3 3.907 1.265 -5.983 1.00 0.00 O ATOM 23 CB CYS A 3 5.869 -0.069 -4.112 1.00 0.00 C ATOM 24 SG CYS A 3 6.688 -0.242 -5.739 1.00 0.00 S ATOM 0 H CYS A 3 4.813 0.614 -1.935 1.00 0.00 H new ATOM 0 HA CYS A 3 5.802 2.035 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.622 -0.165 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.169 -0.895 -3.984 1.00 0.00 H new ATOM 29 N SER A 4 2.718 1.425 -4.067 1.00 0.00 N ATOM 30 CA SER A 4 1.432 1.498 -4.741 1.00 0.00 C ATOM 31 C SER A 4 1.198 2.916 -5.268 1.00 0.00 C ATOM 32 O SER A 4 0.624 3.096 -6.341 1.00 0.00 O ATOM 33 CB SER A 4 0.295 1.086 -3.804 1.00 0.00 C ATOM 34 OG SER A 4 -0.897 0.770 -4.518 1.00 0.00 O ATOM 0 H SER A 4 2.670 1.466 -3.049 1.00 0.00 H new ATOM 0 HA SER A 4 1.445 0.802 -5.580 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.605 0.222 -3.216 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.093 1.895 -3.101 1.00 0.00 H new ATOM 0 HG SER A 4 -1.599 0.510 -3.885 1.00 0.00 H new ATOM 40 N ASP A 5 1.654 3.886 -4.489 1.00 0.00 N ATOM 41 CA ASP A 5 1.500 5.281 -4.864 1.00 0.00 C ATOM 42 C ASP A 5 2.670 5.696 -5.760 1.00 0.00 C ATOM 43 O ASP A 5 3.790 5.220 -5.583 1.00 0.00 O ATOM 44 CB ASP A 5 1.506 6.187 -3.631 1.00 0.00 C ATOM 45 CG ASP A 5 0.190 6.227 -2.852 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.127 5.307 -2.084 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.536 7.273 -3.063 1.00 0.00 O ATOM 0 H ASP A 5 2.130 3.733 -3.600 1.00 0.00 H new ATOM 0 HA ASP A 5 0.548 5.387 -5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.298 5.856 -2.960 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.756 7.200 -3.945 1.00 0.00 H new ATOM 52 N PRO A 6 2.360 6.598 -6.728 1.00 0.00 N ATOM 53 CA PRO A 6 3.371 7.082 -7.652 1.00 0.00 C ATOM 54 C PRO A 6 4.306 8.082 -6.969 1.00 0.00 C ATOM 55 O PRO A 6 5.451 8.252 -7.383 1.00 0.00 O ATOM 56 CB PRO A 6 2.592 7.690 -8.807 1.00 0.00 C ATOM 57 CG PRO A 6 1.190 7.943 -8.275 1.00 0.00 C ATOM 58 CD PRO A 6 1.043 7.183 -6.968 1.00 0.00 C ATOM 0 HA PRO A 6 4.029 6.289 -8.007 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.055 8.617 -9.145 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.570 7.014 -9.662 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.029 9.009 -8.117 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.443 7.611 -8.996 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.751 7.847 -6.155 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.275 6.413 -7.042 1.00 0.00 H new ATOM 66 N ARG A 7 3.781 8.720 -5.931 1.00 0.00 N ATOM 67 CA ARG A 7 4.554 9.698 -5.187 1.00 0.00 C ATOM 68 C ARG A 7 5.621 9.000 -4.341 1.00 0.00 C ATOM 69 O ARG A 7 6.488 9.656 -3.765 1.00 0.00 O ATOM 70 CB ARG A 7 3.654 10.531 -4.272 1.00 0.00 C ATOM 71 CG ARG A 7 4.250 11.919 -4.029 1.00 0.00 C ATOM 72 CD ARG A 7 3.339 12.757 -3.131 1.00 0.00 C ATOM 73 NE ARG A 7 2.102 13.116 -3.859 1.00 0.00 N ATOM 74 CZ ARG A 7 1.042 13.734 -3.294 1.00 0.00 C ATOM 75 NH1 ARG A 7 1.087 14.125 -2.003 1.00 0.00 N ATOM 76 NH2 ARG A 7 -0.037 13.948 -4.022 1.00 0.00 N ATOM 0 H ARG A 7 2.831 8.578 -5.589 1.00 0.00 H new ATOM 0 HA ARG A 7 5.033 10.360 -5.909 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.666 10.630 -4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.522 10.017 -3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.232 11.821 -3.567 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.396 12.428 -4.982 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.091 12.198 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.859 13.661 -2.813 1.00 0.00 H new ATOM 0 HE ARG A 7 2.046 12.882 -4.850 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.925 13.954 -1.447 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.283 14.591 -1.583 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.062 13.648 -4.997 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.846 14.413 -3.610 1.00 0.00 H new ATOM 90 N CYS A 8 5.524 7.680 -4.293 1.00 0.00 N ATOM 91 CA CYS A 8 6.469 6.887 -3.529 1.00 0.00 C ATOM 92 C CYS A 8 7.168 5.917 -4.485 1.00 0.00 C ATOM 93 O CYS A 8 8.385 5.749 -4.424 1.00 0.00 O ATOM 94 CB CYS A 8 5.788 6.153 -2.371 1.00 0.00 C ATOM 95 SG CYS A 8 6.790 4.826 -1.607 1.00 0.00 S ATOM 0 H CYS A 8 4.804 7.140 -4.772 1.00 0.00 H new ATOM 0 HA CYS A 8 7.210 7.543 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.527 6.880 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.854 5.722 -2.732 1.00 0.00 H new ATOM 100 N ALA A 9 6.368 5.305 -5.346 1.00 0.00 N ATOM 101 CA ALA A 9 6.894 4.358 -6.313 1.00 0.00 C ATOM 102 C ALA A 9 7.972 5.042 -7.156 1.00 0.00 C ATOM 103 O ALA A 9 8.808 4.373 -7.762 1.00 0.00 O ATOM 104 CB ALA A 9 5.748 3.810 -7.166 1.00 0.00 C ATOM 0 H ALA A 9 5.359 5.447 -5.394 1.00 0.00 H new ATOM 0 HA ALA A 9 7.358 3.511 -5.807 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.143 3.099 -7.892 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.024 3.309 -6.524 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.260 4.631 -7.691 1.00 0.00 H new ATOM 110 N TRP A 10 7.918 6.365 -7.168 1.00 0.00 N ATOM 111 CA TRP A 10 8.879 7.148 -7.927 1.00 0.00 C ATOM 112 C TRP A 10 10.280 6.643 -7.575 1.00 0.00 C ATOM 113 O TRP A 10 11.201 6.744 -8.384 1.00 0.00 O ATOM 114 CB TRP A 10 8.699 8.643 -7.663 1.00 0.00 C ATOM 115 CG TRP A 10 9.505 9.168 -6.473 1.00 0.00 C ATOM 116 CD1 TRP A 10 9.325 8.900 -5.172 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.634 10.066 -6.527 1.00 0.00 C ATOM 118 NE1 TRP A 10 10.251 9.557 -4.388 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.072 10.289 -5.237 1.00 0.00 C ATOM 120 CE3 TRP A 10 11.264 10.670 -7.630 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.156 11.118 -4.929 1.00 0.00 C ATOM 122 CZ3 TRP A 10 12.346 11.496 -7.304 1.00 0.00 C ATOM 123 CH2 TRP A 10 12.799 11.730 -6.012 1.00 0.00 C ATOM 0 H TRP A 10 7.223 6.916 -6.664 1.00 0.00 H new ATOM 0 HA TRP A 10 8.721 7.022 -8.998 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.988 9.196 -8.557 1.00 0.00 H new ATOM 0 HB3 TRP A 10 7.642 8.846 -7.490 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.552 8.251 -4.786 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.320 9.513 -3.371 1.00 0.00 H new ATOM 0 HE3 TRP A 10 10.939 10.509 -8.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.479 11.277 -3.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 12.865 11.986 -8.114 1.00 0.00 H new ATOM 0 HH2 TRP A 10 13.644 12.381 -5.843 1.00 0.00 H new ATOM 134 N ARG A 11 10.397 6.110 -6.368 1.00 0.00 N ATOM 135 CA ARG A 11 11.671 5.590 -5.900 1.00 0.00 C ATOM 136 C ARG A 11 11.465 4.264 -5.165 1.00 0.00 C ATOM 137 O ARG A 11 11.982 4.073 -4.065 1.00 0.00 O ATOM 138 CB ARG A 11 12.361 6.583 -4.963 1.00 0.00 C ATOM 139 CG ARG A 11 13.040 7.703 -5.755 1.00 0.00 C ATOM 140 CD ARG A 11 14.386 7.241 -6.314 1.00 0.00 C ATOM 141 NE ARG A 11 15.030 8.344 -7.061 1.00 0.00 N ATOM 142 CZ ARG A 11 16.218 8.238 -7.695 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.905 7.076 -7.672 1.00 0.00 N ATOM 144 NH2 ARG A 11 16.696 9.286 -8.338 1.00 0.00 N ATOM 0 H ARG A 11 9.631 6.027 -5.700 1.00 0.00 H new ATOM 0 HA ARG A 11 12.305 5.431 -6.772 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.629 7.010 -4.277 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.101 6.062 -4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.392 8.019 -6.572 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.188 8.570 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.034 6.915 -5.501 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.241 6.383 -6.970 1.00 0.00 H new ATOM 0 HE ARG A 11 14.546 9.241 -7.100 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.528 6.270 -7.173 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.801 7.004 -8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.170 10.160 -8.351 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.592 9.223 -8.822 1.00 0.00 H new ATOM 158 N CYS A 12 10.706 3.382 -5.800 1.00 0.00 N ATOM 159 CA CYS A 12 10.425 2.081 -5.220 1.00 0.00 C ATOM 160 C CYS A 12 11.746 1.320 -5.086 1.00 0.00 C ATOM 161 O CYS A 12 12.640 1.470 -5.916 1.00 0.00 O ATOM 162 CB CYS A 12 9.399 1.303 -6.047 1.00 0.00 C ATOM 163 SG CYS A 12 8.684 -0.156 -5.206 1.00 0.00 S ATOM 0 H CYS A 12 10.277 3.544 -6.711 1.00 0.00 H new ATOM 0 HA CYS A 12 9.978 2.208 -4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.589 1.978 -6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.872 0.976 -6.973 1.00 0.00 H new