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=-0.00397 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 3.150 1.606 -0.110 1.00 0.00 N ATOM 10 CA CYS A 2 3.773 2.868 -0.470 1.00 0.00 C ATOM 11 C CYS A 2 4.275 2.762 -1.912 1.00 0.00 C ATOM 12 O CYS A 2 4.200 3.728 -2.671 1.00 0.00 O ATOM 13 CB CYS A 2 4.898 3.241 0.499 1.00 0.00 C ATOM 14 SG CYS A 2 5.502 4.962 0.348 1.00 0.00 S ATOM 0 HA CYS A 2 3.040 3.671 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.548 3.082 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.735 2.562 0.340 1.00 0.00 H new ATOM 19 N CYS A 3 4.775 1.582 -2.245 1.00 0.00 N ATOM 20 CA CYS A 3 5.290 1.338 -3.582 1.00 0.00 C ATOM 21 C CYS A 3 4.106 1.294 -4.551 1.00 0.00 C ATOM 22 O CYS A 3 4.294 1.189 -5.762 1.00 0.00 O ATOM 23 CB CYS A 3 6.124 0.058 -3.642 1.00 0.00 C ATOM 24 SG CYS A 3 7.108 -0.147 -5.171 1.00 0.00 S ATOM 0 H CYS A 3 4.835 0.784 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 3 5.964 2.146 -3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.800 0.041 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.457 -0.798 -3.538 1.00 0.00 H new ATOM 29 N SER A 4 2.912 1.377 -3.981 1.00 0.00 N ATOM 30 CA SER A 4 1.699 1.348 -4.779 1.00 0.00 C ATOM 31 C SER A 4 1.448 2.723 -5.401 1.00 0.00 C ATOM 32 O SER A 4 1.004 2.819 -6.545 1.00 0.00 O ATOM 33 CB SER A 4 0.496 0.919 -3.936 1.00 0.00 C ATOM 34 OG SER A 4 -0.152 2.034 -3.327 1.00 0.00 O ATOM 0 H SER A 4 2.760 1.464 -2.976 1.00 0.00 H new ATOM 0 HA SER A 4 1.831 0.615 -5.575 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.216 0.385 -4.565 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.824 0.223 -3.164 1.00 0.00 H new ATOM 0 HG SER A 4 -0.915 1.720 -2.799 1.00 0.00 H new ATOM 40 N ASP A 5 1.746 3.753 -4.623 1.00 0.00 N ATOM 41 CA ASP A 5 1.559 5.118 -5.084 1.00 0.00 C ATOM 42 C ASP A 5 2.770 5.539 -5.919 1.00 0.00 C ATOM 43 O ASP A 5 3.892 5.116 -5.650 1.00 0.00 O ATOM 44 CB ASP A 5 1.437 6.085 -3.905 1.00 0.00 C ATOM 45 CG ASP A 5 0.066 6.112 -3.230 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.125 5.192 -2.345 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.779 6.968 -3.531 1.00 0.00 O ATOM 0 H ASP A 5 2.116 3.670 -3.676 1.00 0.00 H new ATOM 0 HA ASP A 5 0.644 5.153 -5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.187 5.821 -3.159 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.673 7.090 -4.253 1.00 0.00 H new ATOM 52 N PRO A 6 2.493 6.391 -6.944 1.00 0.00 N ATOM 53 CA PRO A 6 3.546 6.875 -7.820 1.00 0.00 C ATOM 54 C PRO A 6 4.396 7.937 -7.121 1.00 0.00 C ATOM 55 O PRO A 6 5.563 8.124 -7.459 1.00 0.00 O ATOM 56 CB PRO A 6 2.823 7.405 -9.048 1.00 0.00 C ATOM 57 CG PRO A 6 1.381 7.625 -8.620 1.00 0.00 C ATOM 58 CD PRO A 6 1.174 6.912 -7.293 1.00 0.00 C ATOM 0 HA PRO A 6 4.255 6.095 -8.097 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.273 8.335 -9.395 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.882 6.695 -9.873 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.171 8.690 -8.518 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.696 7.236 -9.373 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.803 7.596 -6.529 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.442 6.109 -7.384 1.00 0.00 H new ATOM 66 N ARG A 7 3.776 8.605 -6.158 1.00 0.00 N ATOM 67 CA ARG A 7 4.462 9.644 -5.409 1.00 0.00 C ATOM 68 C ARG A 7 5.487 9.024 -4.458 1.00 0.00 C ATOM 69 O ARG A 7 6.298 9.735 -3.865 1.00 0.00 O ATOM 70 CB ARG A 7 3.471 10.485 -4.601 1.00 0.00 C ATOM 71 CG ARG A 7 4.007 11.901 -4.379 1.00 0.00 C ATOM 72 CD ARG A 7 3.019 12.740 -3.567 1.00 0.00 C ATOM 73 NE ARG A 7 1.827 13.054 -4.385 1.00 0.00 N ATOM 74 CZ ARG A 7 0.736 13.698 -3.920 1.00 0.00 C ATOM 75 NH1 ARG A 7 0.695 14.140 -2.646 1.00 0.00 N ATOM 76 NH2 ARG A 7 -0.289 13.888 -4.729 1.00 0.00 N ATOM 0 H ARG A 7 2.807 8.447 -5.880 1.00 0.00 H new ATOM 0 HA ARG A 7 4.970 10.289 -6.126 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.516 10.532 -5.125 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.284 10.008 -3.639 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.964 11.854 -3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.191 12.379 -5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.721 12.198 -2.669 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.497 13.663 -3.238 1.00 0.00 H new ATOM 0 HE ARG A 7 1.830 12.765 -5.363 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.492 13.988 -2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.133 14.626 -2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.249 13.550 -5.691 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.121 14.373 -4.393 1.00 0.00 H new ATOM 90 N CYS A 8 5.418 7.707 -4.341 1.00 0.00 N ATOM 91 CA CYS A 8 6.330 6.983 -3.472 1.00 0.00 C ATOM 92 C CYS A 8 7.131 6.000 -4.329 1.00 0.00 C ATOM 93 O CYS A 8 8.346 5.880 -4.171 1.00 0.00 O ATOM 94 CB CYS A 8 5.588 6.276 -2.336 1.00 0.00 C ATOM 95 SG CYS A 8 6.575 5.023 -1.439 1.00 0.00 S ATOM 0 H CYS A 8 4.744 7.121 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 8 7.012 7.684 -2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.244 7.026 -1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.700 5.794 -2.745 1.00 0.00 H new ATOM 100 N ALA A 9 6.419 5.322 -5.216 1.00 0.00 N ATOM 101 CA ALA A 9 7.049 4.353 -6.098 1.00 0.00 C ATOM 102 C ALA A 9 8.184 5.032 -6.868 1.00 0.00 C ATOM 103 O ALA A 9 9.095 4.365 -7.354 1.00 0.00 O ATOM 104 CB ALA A 9 5.994 3.747 -7.027 1.00 0.00 C ATOM 0 H ALA A 9 5.412 5.424 -5.344 1.00 0.00 H new ATOM 0 HA ALA A 9 7.485 3.536 -5.522 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.466 3.020 -7.688 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.227 3.251 -6.432 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.537 4.537 -7.623 1.00 0.00 H new ATOM 110 N TRP A 10 8.089 6.351 -6.956 1.00 0.00 N ATOM 111 CA TRP A 10 9.096 7.128 -7.659 1.00 0.00 C ATOM 112 C TRP A 10 10.471 6.689 -7.151 1.00 0.00 C ATOM 113 O TRP A 10 11.453 6.732 -7.891 1.00 0.00 O ATOM 114 CB TRP A 10 8.848 8.628 -7.490 1.00 0.00 C ATOM 115 CG TRP A 10 9.951 9.511 -8.075 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.952 10.120 -7.425 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.127 9.862 -9.464 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.756 10.836 -8.289 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.238 10.673 -9.569 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.371 9.506 -10.595 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.694 11.196 -10.784 1.00 0.00 C ATOM 122 CZ3 TRP A 10 9.840 10.036 -11.803 1.00 0.00 C ATOM 123 CH2 TRP A 10 10.958 10.854 -11.925 1.00 0.00 C ATOM 0 H TRP A 10 7.331 6.901 -6.552 1.00 0.00 H new ATOM 0 HA TRP A 10 9.046 6.944 -8.732 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.901 8.885 -7.965 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.743 8.851 -6.428 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.110 10.058 -6.358 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.578 11.384 -8.035 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.497 8.874 -10.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.567 11.830 -10.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.295 9.792 -12.703 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.257 11.224 -12.895 1.00 0.00 H new ATOM 134 N ARG A 11 10.498 6.277 -5.892 1.00 0.00 N ATOM 135 CA ARG A 11 11.736 5.831 -5.276 1.00 0.00 C ATOM 136 C ARG A 11 11.839 4.306 -5.334 1.00 0.00 C ATOM 137 O ARG A 11 12.894 3.763 -5.654 1.00 0.00 O ATOM 138 CB ARG A 11 11.822 6.287 -3.818 1.00 0.00 C ATOM 139 CG ARG A 11 13.243 6.123 -3.276 1.00 0.00 C ATOM 140 CD ARG A 11 14.135 7.287 -3.714 1.00 0.00 C ATOM 141 NE ARG A 11 15.483 7.143 -3.120 1.00 0.00 N ATOM 142 CZ ARG A 11 16.492 8.018 -3.314 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.317 9.103 -4.097 1.00 0.00 N ATOM 144 NH2 ARG A 11 17.653 7.796 -2.727 1.00 0.00 N ATOM 0 H ARG A 11 9.682 6.243 -5.281 1.00 0.00 H new ATOM 0 HA ARG A 11 12.561 6.275 -5.832 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.518 7.331 -3.741 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.128 5.707 -3.210 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.217 6.070 -2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.665 5.183 -3.631 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.208 7.311 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.691 8.233 -3.404 1.00 0.00 H new ATOM 0 HE ARG A 11 15.660 6.332 -2.527 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.417 9.267 -4.548 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.085 9.759 -4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.777 6.973 -2.137 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.426 8.447 -2.863 1.00 0.00 H new ATOM 158 N CYS A 12 10.727 3.658 -5.019 1.00 0.00 N ATOM 159 CA CYS A 12 10.677 2.206 -5.031 1.00 0.00 C ATOM 160 C CYS A 12 10.618 1.739 -6.487 1.00 0.00 C ATOM 161 O CYS A 12 9.542 1.457 -7.009 1.00 0.00 O ATOM 162 CB CYS A 12 9.499 1.673 -4.213 1.00 0.00 C ATOM 163 SG CYS A 12 9.071 -0.076 -4.534 1.00 0.00 S ATOM 0 H CYS A 12 9.853 4.112 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 12 11.574 1.805 -4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.729 1.788 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.624 2.290 -4.418 1.00 0.00 H new