USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 1 GLY N :NH3+ 155:sc= 0.714 (180deg=0.357) USER MOD Single : A 4 SER OG : rot 180:sc= 0.016 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.517 -14.888 4.627 1.00 0.00 N ATOM 2 CA GLY A 1 -15.190 -15.080 4.030 1.00 0.00 C ATOM 3 C GLY A 1 -14.563 -13.730 3.786 1.00 0.00 C ATOM 4 O GLY A 1 -14.517 -12.890 4.685 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.114 -15.713 4.418 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.422 -14.781 5.657 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.956 -14.033 4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.561 -15.673 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.274 -15.631 3.093 1.00 0.00 H new ATOM 10 N CYS A 2 -14.099 -13.511 2.561 1.00 0.00 N ATOM 11 CA CYS A 2 -13.953 -12.189 1.978 1.00 0.00 C ATOM 12 C CYS A 2 -14.495 -12.136 0.549 1.00 0.00 C ATOM 13 O CYS A 2 -14.802 -11.056 0.069 1.00 0.00 O ATOM 14 CB CYS A 2 -12.478 -11.782 2.006 1.00 0.00 C ATOM 15 SG CYS A 2 -12.121 -10.454 3.179 1.00 0.00 S ATOM 0 H CYS A 2 -13.809 -14.263 1.936 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.539 -11.487 2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -11.873 -12.653 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.177 -11.465 1.007 1.00 0.00 H new ATOM 20 N CYS A 3 -14.618 -13.275 -0.144 1.00 0.00 N ATOM 21 CA CYS A 3 -15.032 -13.325 -1.544 1.00 0.00 C ATOM 22 C CYS A 3 -16.415 -12.691 -1.747 1.00 0.00 C ATOM 23 O CYS A 3 -16.605 -11.864 -2.639 1.00 0.00 O ATOM 24 CB CYS A 3 -15.019 -14.780 -2.024 1.00 0.00 C ATOM 25 SG CYS A 3 -13.531 -15.737 -1.603 1.00 0.00 S ATOM 0 H CYS A 3 -14.430 -14.193 0.258 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.327 -12.743 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.887 -15.289 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -15.138 -14.787 -3.107 1.00 0.00 H new ATOM 30 N SER A 4 -17.390 -13.103 -0.937 1.00 0.00 N ATOM 31 CA SER A 4 -18.775 -12.713 -1.109 1.00 0.00 C ATOM 32 C SER A 4 -19.076 -11.406 -0.377 1.00 0.00 C ATOM 33 O SER A 4 -19.618 -10.487 -0.989 1.00 0.00 O ATOM 34 CB SER A 4 -19.662 -13.876 -0.680 1.00 0.00 C ATOM 35 OG SER A 4 -19.326 -14.352 0.614 1.00 0.00 O ATOM 0 H SER A 4 -17.232 -13.720 -0.140 1.00 0.00 H new ATOM 0 HA SER A 4 -18.986 -12.502 -2.157 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.705 -13.559 -0.690 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.568 -14.688 -1.401 1.00 0.00 H new ATOM 0 HG SER A 4 -19.918 -15.096 0.853 1.00 0.00 H new ATOM 41 N ASP A 5 -18.724 -11.309 0.909 1.00 0.00 N ATOM 42 CA ASP A 5 -18.887 -10.117 1.724 1.00 0.00 C ATOM 43 C ASP A 5 -17.962 -9.017 1.184 1.00 0.00 C ATOM 44 O ASP A 5 -16.744 -9.130 1.322 1.00 0.00 O ATOM 45 CB ASP A 5 -18.668 -10.439 3.211 1.00 0.00 C ATOM 46 CG ASP A 5 -17.388 -11.198 3.585 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.306 -12.408 3.244 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.574 -10.641 4.363 1.00 0.00 O ATOM 0 H ASP A 5 -18.305 -12.086 1.420 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.909 -9.743 1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.677 -9.500 3.764 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.520 -11.023 3.559 1.00 0.00 H new ATOM 53 N PRO A 6 -18.501 -7.973 0.527 1.00 0.00 N ATOM 54 CA PRO A 6 -17.749 -7.126 -0.394 1.00 0.00 C ATOM 55 C PRO A 6 -16.742 -6.203 0.295 1.00 0.00 C ATOM 56 O PRO A 6 -16.632 -6.146 1.521 1.00 0.00 O ATOM 57 CB PRO A 6 -18.813 -6.333 -1.166 1.00 0.00 C ATOM 58 CG PRO A 6 -19.932 -6.201 -0.143 1.00 0.00 C ATOM 59 CD PRO A 6 -19.898 -7.563 0.544 1.00 0.00 C ATOM 0 HA PRO A 6 -17.127 -7.737 -1.048 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.440 -5.360 -1.488 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.142 -6.860 -2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.750 -5.386 0.558 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.895 -6.006 -0.615 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.275 -7.497 1.565 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.525 -8.283 0.018 1.00 0.00 H new ATOM 67 N LEU A 7 -15.998 -5.470 -0.534 1.00 0.00 N ATOM 68 CA LEU A 7 -14.939 -4.498 -0.255 1.00 0.00 C ATOM 69 C LEU A 7 -13.607 -5.190 0.029 1.00 0.00 C ATOM 70 O LEU A 7 -12.550 -4.576 -0.106 1.00 0.00 O ATOM 71 CB LEU A 7 -15.299 -3.480 0.842 1.00 0.00 C ATOM 72 CG LEU A 7 -16.668 -2.788 0.704 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.814 -1.725 1.794 1.00 0.00 C ATOM 74 CD2 LEU A 7 -16.839 -2.134 -0.666 1.00 0.00 C ATOM 0 H LEU A 7 -16.141 -5.554 -1.540 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.829 -3.911 -1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.268 -3.989 1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.527 -2.711 0.863 1.00 0.00 H new ATOM 0 HG LEU A 7 -17.439 -3.551 0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.783 -1.235 1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.743 -2.197 2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.021 -0.985 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -17.818 -1.657 -0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -16.061 -1.384 -0.811 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -16.760 -2.893 -1.444 1.00 0.00 H new ATOM 86 N CYS A 8 -13.644 -6.492 0.320 1.00 0.00 N ATOM 87 CA CYS A 8 -12.486 -7.368 0.367 1.00 0.00 C ATOM 88 C CYS A 8 -12.646 -8.555 -0.593 1.00 0.00 C ATOM 89 O CYS A 8 -11.884 -9.512 -0.505 1.00 0.00 O ATOM 90 CB CYS A 8 -12.162 -7.778 1.804 1.00 0.00 C ATOM 91 SG CYS A 8 -13.317 -8.900 2.619 1.00 0.00 S ATOM 0 H CYS A 8 -14.515 -6.976 0.536 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.617 -6.815 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -11.177 -8.245 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -12.089 -6.872 2.406 1.00 0.00 H new ATOM 96 N ALA A 9 -13.568 -8.480 -1.562 1.00 0.00 N ATOM 97 CA ALA A 9 -13.782 -9.526 -2.560 1.00 0.00 C ATOM 98 C ALA A 9 -12.495 -9.838 -3.325 1.00 0.00 C ATOM 99 O ALA A 9 -12.135 -11.002 -3.492 1.00 0.00 O ATOM 100 CB ALA A 9 -14.927 -9.122 -3.483 1.00 0.00 C ATOM 0 H ALA A 9 -14.191 -7.680 -1.673 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.064 -10.451 -2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.087 -9.902 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.836 -8.988 -2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -14.677 -8.187 -3.985 1.00 0.00 H new ATOM 106 N TRP A 10 -11.739 -8.811 -3.708 1.00 0.00 N ATOM 107 CA TRP A 10 -10.397 -8.914 -4.259 1.00 0.00 C ATOM 108 C TRP A 10 -9.370 -9.659 -3.399 1.00 0.00 C ATOM 109 O TRP A 10 -8.363 -10.148 -3.915 1.00 0.00 O ATOM 110 CB TRP A 10 -9.955 -7.489 -4.600 1.00 0.00 C ATOM 111 CG TRP A 10 -9.389 -6.672 -3.476 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.973 -6.498 -2.269 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.230 -5.790 -3.475 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.249 -5.602 -1.516 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.182 -5.102 -2.226 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.255 -5.451 -4.429 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -7.230 -4.112 -1.950 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.277 -4.482 -4.152 1.00 0.00 C ATOM 119 CH2 TRP A 10 -6.279 -3.791 -2.928 1.00 0.00 C ATOM 0 H TRP A 10 -12.062 -7.846 -3.638 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.442 -9.550 -5.143 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.207 -7.545 -5.390 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.813 -6.956 -5.010 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.877 -6.991 -1.943 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.474 -5.342 -0.556 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.258 -5.943 -5.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.229 -3.603 -0.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.516 -4.266 -4.887 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.550 -3.016 -2.742 1.00 0.00 H new ATOM 130 N ARG A 11 -9.594 -9.778 -2.092 1.00 0.00 N ATOM 131 CA ARG A 11 -8.740 -10.542 -1.182 1.00 0.00 C ATOM 132 C ARG A 11 -8.964 -12.048 -1.328 1.00 0.00 C ATOM 133 O ARG A 11 -8.206 -12.823 -0.742 1.00 0.00 O ATOM 134 CB ARG A 11 -8.985 -10.096 0.274 1.00 0.00 C ATOM 135 CG ARG A 11 -7.703 -10.126 1.123 1.00 0.00 C ATOM 136 CD ARG A 11 -6.873 -8.837 0.968 1.00 0.00 C ATOM 137 NE ARG A 11 -7.527 -7.664 1.572 1.00 0.00 N ATOM 138 CZ ARG A 11 -7.758 -7.469 2.878 1.00 0.00 C ATOM 139 NH1 ARG A 11 -7.242 -8.258 3.816 1.00 0.00 N ATOM 140 NH2 ARG A 11 -8.542 -6.472 3.251 1.00 0.00 N ATOM 0 H ARG A 11 -10.388 -9.339 -1.626 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.702 -10.340 -1.447 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.395 -9.086 0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.733 -10.745 0.728 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.967 -10.263 2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.097 -10.984 0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.896 -8.981 1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.700 -8.646 -0.091 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.834 -6.929 0.935 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.648 -9.044 3.551 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.441 -8.078 4.800 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.962 -5.863 2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.727 -6.312 4.241 1.00 0.00 H new ATOM 154 N CYS A 12 -9.986 -12.477 -2.074 1.00 0.00 N ATOM 155 CA CYS A 12 -10.265 -13.881 -2.350 1.00 0.00 C ATOM 156 C CYS A 12 -9.131 -14.505 -3.172 1.00 0.00 C ATOM 157 O CYS A 12 -8.925 -15.716 -3.139 1.00 0.00 O ATOM 158 CB CYS A 12 -11.586 -13.970 -3.119 1.00 0.00 C ATOM 159 SG CYS A 12 -12.347 -15.605 -3.250 1.00 0.00 S ATOM 0 H CYS A 12 -10.654 -11.841 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.340 -14.431 -1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.302 -13.300 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -11.418 -13.592 -4.127 1.00 0.00 H new