USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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+ -109:sc= 0.0995 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.161 7.826 3.911 1.00 0.00 N ATOM 2 CA GLY A 1 2.863 7.144 3.907 1.00 0.00 C ATOM 3 C GLY A 1 2.915 5.861 3.094 1.00 0.00 C ATOM 4 O GLY A 1 3.905 5.569 2.416 1.00 0.00 O ATOM 0 H1 GLY A 1 4.592 7.747 4.854 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.787 7.385 3.207 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.026 8.830 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.566 6.916 4.931 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.103 7.807 3.495 1.00 0.00 H new ATOM 10 N CYS A 2 1.841 5.071 3.153 1.00 0.00 N ATOM 11 CA CYS A 2 1.769 3.751 2.561 1.00 0.00 C ATOM 12 C CYS A 2 1.848 3.780 1.028 1.00 0.00 C ATOM 13 O CYS A 2 2.296 2.800 0.447 1.00 0.00 O ATOM 14 CB CYS A 2 0.508 3.055 3.087 1.00 0.00 C ATOM 15 SG CYS A 2 0.860 1.793 4.350 1.00 0.00 S ATOM 0 H CYS A 2 0.981 5.346 3.627 1.00 0.00 H new ATOM 0 HA CYS A 2 2.644 3.173 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.164 3.803 3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.017 2.589 2.253 1.00 0.00 H new ATOM 20 N CYS A 3 1.536 4.900 0.363 1.00 0.00 N ATOM 21 CA CYS A 3 1.687 5.032 -1.091 1.00 0.00 C ATOM 22 C CYS A 3 3.150 4.880 -1.541 1.00 0.00 C ATOM 23 O CYS A 3 3.395 4.659 -2.727 1.00 0.00 O ATOM 24 CB CYS A 3 1.170 6.396 -1.573 1.00 0.00 C ATOM 25 SG CYS A 3 -0.623 6.682 -1.617 1.00 0.00 S ATOM 0 H CYS A 3 1.173 5.738 0.817 1.00 0.00 H new ATOM 0 HA CYS A 3 1.099 4.228 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.611 7.161 -0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.556 6.559 -2.579 1.00 0.00 H new ATOM 30 N SER A 4 4.117 5.017 -0.630 1.00 0.00 N ATOM 31 CA SER A 4 5.542 4.880 -0.910 1.00 0.00 C ATOM 32 C SER A 4 6.092 3.535 -0.421 1.00 0.00 C ATOM 33 O SER A 4 7.274 3.245 -0.619 1.00 0.00 O ATOM 34 CB SER A 4 6.278 6.061 -0.278 1.00 0.00 C ATOM 35 OG SER A 4 5.698 7.277 -0.721 1.00 0.00 O ATOM 0 H SER A 4 3.921 5.232 0.348 1.00 0.00 H new ATOM 0 HA SER A 4 5.701 4.892 -1.988 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.225 5.996 0.809 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.334 6.031 -0.548 1.00 0.00 H new ATOM 0 HG SER A 4 6.170 8.032 -0.313 1.00 0.00 H new ATOM 41 N ASP A 5 5.265 2.683 0.187 1.00 0.00 N ATOM 42 CA ASP A 5 5.573 1.267 0.304 1.00 0.00 C ATOM 43 C ASP A 5 4.918 0.581 -0.884 1.00 0.00 C ATOM 44 O ASP A 5 3.691 0.564 -0.954 1.00 0.00 O ATOM 45 CB ASP A 5 5.026 0.670 1.603 1.00 0.00 C ATOM 46 CG ASP A 5 5.182 -0.858 1.641 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.075 -1.410 0.959 1.00 0.00 O ATOM 48 OD2 ASP A 5 4.435 -1.531 2.382 1.00 0.00 O ATOM 0 H ASP A 5 4.376 2.955 0.605 1.00 0.00 H new ATOM 0 HA ASP A 5 6.653 1.124 0.318 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.548 1.110 2.453 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.973 0.930 1.707 1.00 0.00 H new ATOM 53 N PRO A 6 5.670 -0.023 -1.813 1.00 0.00 N ATOM 54 CA PRO A 6 5.058 -0.694 -2.950 1.00 0.00 C ATOM 55 C PRO A 6 4.172 -1.874 -2.529 1.00 0.00 C ATOM 56 O PRO A 6 3.361 -2.354 -3.325 1.00 0.00 O ATOM 57 CB PRO A 6 6.233 -1.109 -3.829 1.00 0.00 C ATOM 58 CG PRO A 6 7.383 -1.291 -2.841 1.00 0.00 C ATOM 59 CD PRO A 6 7.116 -0.186 -1.823 1.00 0.00 C ATOM 0 HA PRO A 6 4.369 -0.043 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.021 -2.031 -4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.463 -0.348 -4.574 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.371 -2.279 -2.381 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.354 -1.175 -3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.489 -0.460 -0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.615 0.740 -2.106 1.00 0.00 H new ATOM 67 N ARG A 7 4.289 -2.339 -1.282 1.00 0.00 N ATOM 68 CA ARG A 7 3.474 -3.392 -0.693 1.00 0.00 C ATOM 69 C ARG A 7 2.288 -2.860 0.119 1.00 0.00 C ATOM 70 O ARG A 7 1.499 -3.664 0.622 1.00 0.00 O ATOM 71 CB ARG A 7 4.409 -4.285 0.114 1.00 0.00 C ATOM 72 CG ARG A 7 3.919 -5.730 0.254 1.00 0.00 C ATOM 73 CD ARG A 7 5.075 -6.719 0.446 1.00 0.00 C ATOM 74 NE ARG A 7 5.921 -6.811 -0.759 1.00 0.00 N ATOM 75 CZ ARG A 7 5.714 -7.592 -1.826 1.00 0.00 C ATOM 76 NH1 ARG A 7 4.628 -8.356 -1.905 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.587 -7.600 -2.827 1.00 0.00 N ATOM 0 H ARG A 7 4.985 -1.973 -0.632 1.00 0.00 H new ATOM 0 HA ARG A 7 2.994 -3.974 -1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.391 -4.289 -0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.536 -3.857 1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.239 -5.800 1.103 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.351 -6.006 -0.634 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.684 -6.407 1.295 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.675 -7.704 0.686 1.00 0.00 H new ATOM 0 HE ARG A 7 6.750 -6.217 -0.781 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.944 -8.350 -1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.479 -8.948 -2.722 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.418 -7.010 -2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.427 -8.196 -3.639 1.00 0.00 H new ATOM 91 N CYS A 8 2.146 -1.543 0.255 1.00 0.00 N ATOM 92 CA CYS A 8 1.038 -0.810 0.883 1.00 0.00 C ATOM 93 C CYS A 8 0.396 0.221 -0.034 1.00 0.00 C ATOM 94 O CYS A 8 -0.377 1.070 0.408 1.00 0.00 O ATOM 95 CB CYS A 8 1.489 -0.128 2.180 1.00 0.00 C ATOM 96 SG CYS A 8 0.288 0.022 3.514 1.00 0.00 S ATOM 0 H CYS A 8 2.859 -0.905 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 8 0.282 -1.563 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.349 -0.676 2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.836 0.874 1.928 1.00 0.00 H new ATOM 101 N ALA A 9 0.732 0.134 -1.309 1.00 0.00 N ATOM 102 CA ALA A 9 0.331 1.095 -2.309 1.00 0.00 C ATOM 103 C ALA A 9 -1.183 1.088 -2.437 1.00 0.00 C ATOM 104 O ALA A 9 -1.793 2.157 -2.444 1.00 0.00 O ATOM 105 CB ALA A 9 1.009 0.764 -3.637 1.00 0.00 C ATOM 0 H ALA A 9 1.303 -0.625 -1.681 1.00 0.00 H new ATOM 0 HA ALA A 9 0.642 2.097 -2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.706 1.490 -4.391 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.091 0.801 -3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.715 -0.236 -3.957 1.00 0.00 H new ATOM 111 N TRP A 10 -1.790 -0.095 -2.557 1.00 0.00 N ATOM 112 CA TRP A 10 -3.218 -0.197 -2.662 1.00 0.00 C ATOM 113 C TRP A 10 -3.888 0.257 -1.375 1.00 0.00 C ATOM 114 O TRP A 10 -3.378 0.068 -0.267 1.00 0.00 O ATOM 115 CB TRP A 10 -3.594 -1.608 -3.085 1.00 0.00 C ATOM 116 CG TRP A 10 -4.007 -2.608 -2.051 1.00 0.00 C ATOM 117 CD1 TRP A 10 -3.368 -2.886 -0.892 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.164 -3.489 -2.088 1.00 0.00 C ATOM 119 NE1 TRP A 10 -4.042 -3.886 -0.221 1.00 0.00 N ATOM 120 CE2 TRP A 10 -5.127 -4.334 -0.942 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.242 -3.657 -2.981 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -6.090 -5.326 -0.718 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.206 -4.659 -2.777 1.00 0.00 C ATOM 124 CH2 TRP A 10 -7.126 -5.494 -1.650 1.00 0.00 C ATOM 0 H TRP A 10 -1.299 -0.989 -2.582 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.588 0.476 -3.435 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.410 -1.526 -3.803 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.741 -2.026 -3.619 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.468 -2.400 -0.545 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.771 -4.248 0.693 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.328 -3.004 -3.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.036 -5.953 0.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.009 -4.787 -3.487 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.864 -6.268 -1.500 1.00 0.00 H new ATOM 135 N ARG A 11 -5.021 0.915 -1.560 1.00 0.00 N ATOM 136 CA ARG A 11 -5.881 1.508 -0.544 1.00 0.00 C ATOM 137 C ARG A 11 -5.289 2.776 0.070 1.00 0.00 C ATOM 138 O ARG A 11 -5.981 3.445 0.843 1.00 0.00 O ATOM 139 CB ARG A 11 -6.582 0.495 0.388 1.00 0.00 C ATOM 140 CG ARG A 11 -5.820 -0.177 1.542 1.00 0.00 C ATOM 141 CD ARG A 11 -5.047 0.784 2.455 1.00 0.00 C ATOM 142 NE ARG A 11 -4.414 0.074 3.574 1.00 0.00 N ATOM 143 CZ ARG A 11 -3.298 -0.659 3.499 1.00 0.00 C ATOM 144 NH1 ARG A 11 -2.662 -0.813 2.341 1.00 0.00 N ATOM 145 NH2 ARG A 11 -2.828 -1.248 4.591 1.00 0.00 N ATOM 0 H ARG A 11 -5.394 1.061 -2.498 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.758 1.898 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.440 1.005 0.826 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.973 -0.303 -0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.531 -0.738 2.149 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.119 -0.899 1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.284 1.304 1.875 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.726 1.544 2.843 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.864 0.146 4.486 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.025 -0.369 1.497 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.812 -1.375 2.297 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.317 -1.140 5.479 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.977 -1.809 4.542 1.00 0.00 H new ATOM 159 N CYS A 12 -4.027 3.109 -0.222 1.00 0.00 N ATOM 160 CA CYS A 12 -3.561 4.470 -0.062 1.00 0.00 C ATOM 161 C CYS A 12 -4.254 5.260 -1.167 1.00 0.00 C ATOM 162 O CYS A 12 -4.340 4.758 -2.308 1.00 0.00 O ATOM 163 CB CYS A 12 -2.035 4.513 -0.154 1.00 0.00 C ATOM 164 SG CYS A 12 -1.348 6.142 0.202 1.00 0.00 S ATOM 0 H CYS A 12 -3.324 2.455 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.802 4.898 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.615 3.788 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.729 4.207 -1.154 1.00 0.00 H new TER 169 CYS A 12