USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 179:sc= 0 (180deg=-0.0176) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.006 7.369 -0.986 1.00 0.00 N ATOM 2 CA GLY A 1 -1.058 6.681 -0.261 1.00 0.00 C ATOM 3 C GLY A 1 -1.387 5.339 -0.879 1.00 0.00 C ATOM 4 O GLY A 1 -2.537 4.912 -0.885 1.00 0.00 O ATOM 0 H1 GLY A 1 0.177 8.291 -0.540 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.862 6.796 -0.966 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.302 7.514 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.751 6.538 0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.953 7.302 -0.245 1.00 0.00 H new ATOM 8 N SEC A 2 -0.367 4.675 -1.401 1.00 0.00 N ATOM 9 CA SEC A 2 -0.541 3.370 -2.031 1.00 0.00 C ATOM 10 CB SEC A 2 0.752 2.944 -2.736 1.00 0.00 C ATOM 11 SE SEC A 2 0.469 1.532 -4.089 1.00 0.00 SE ATOM 12 C SEC A 2 -0.945 2.330 -0.990 1.00 0.00 C ATOM 13 O SEC A 2 -1.659 1.379 -1.287 1.00 0.00 O ATOM 0 HA SEC A 2 -1.334 3.444 -2.775 1.00 0.00 H new ATOM 18 N CYS A 3 -0.490 2.536 0.240 1.00 0.00 N ATOM 19 CA CYS A 3 -0.793 1.634 1.348 1.00 0.00 C ATOM 20 C CYS A 3 -2.282 1.640 1.685 1.00 0.00 C ATOM 21 O CYS A 3 -2.753 0.818 2.467 1.00 0.00 O ATOM 22 CB CYS A 3 0.023 2.030 2.577 1.00 0.00 C ATOM 23 SG CYS A 3 1.819 2.122 2.271 1.00 0.00 S ATOM 0 H CYS A 3 0.097 3.329 0.498 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.525 0.623 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.325 2.999 2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.164 1.309 3.373 1.00 0.00 H new ATOM 28 N SER A 4 -3.014 2.571 1.090 1.00 0.00 N ATOM 29 CA SER A 4 -4.445 2.684 1.325 1.00 0.00 C ATOM 30 C SER A 4 -5.227 1.797 0.357 1.00 0.00 C ATOM 31 O SER A 4 -6.437 1.625 0.498 1.00 0.00 O ATOM 32 CB SER A 4 -4.877 4.136 1.184 1.00 0.00 C ATOM 33 OG SER A 4 -4.079 4.983 1.997 1.00 0.00 O ATOM 0 H SER A 4 -2.638 3.261 0.439 1.00 0.00 H new ATOM 0 HA SER A 4 -4.660 2.346 2.339 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.796 4.444 0.142 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.925 4.237 1.466 1.00 0.00 H new ATOM 0 HG SER A 4 -4.373 5.912 1.889 1.00 0.00 H new ATOM 39 N ASP A 5 -4.526 1.223 -0.614 1.00 0.00 N ATOM 40 CA ASP A 5 -5.151 0.342 -1.591 1.00 0.00 C ATOM 41 C ASP A 5 -5.151 -1.088 -1.065 1.00 0.00 C ATOM 42 O ASP A 5 -4.141 -1.562 -0.557 1.00 0.00 O ATOM 43 CB ASP A 5 -4.412 0.418 -2.928 1.00 0.00 C ATOM 44 CG ASP A 5 -5.043 -0.447 -4.003 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.994 -1.696 -3.884 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.592 0.116 -4.976 1.00 0.00 O ATOM 0 H ASP A 5 -3.523 1.353 -0.745 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.180 0.662 -1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.392 1.454 -3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.377 0.110 -2.783 1.00 0.00 H new ATOM 51 N PRO A 6 -6.294 -1.783 -1.160 1.00 0.00 N ATOM 52 CA PRO A 6 -6.447 -3.161 -0.669 1.00 0.00 C ATOM 53 C PRO A 6 -5.351 -4.132 -1.125 1.00 0.00 C ATOM 54 O PRO A 6 -4.886 -4.956 -0.337 1.00 0.00 O ATOM 55 CB PRO A 6 -7.797 -3.587 -1.247 1.00 0.00 C ATOM 56 CG PRO A 6 -8.562 -2.319 -1.384 1.00 0.00 C ATOM 57 CD PRO A 6 -7.551 -1.262 -1.731 1.00 0.00 C ATOM 0 HA PRO A 6 -6.378 -3.188 0.418 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.677 -4.084 -2.210 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.307 -4.289 -0.587 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.321 -2.403 -2.162 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.081 -2.074 -0.457 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.473 -1.120 -2.809 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.817 -0.296 -1.301 1.00 0.00 H new ATOM 65 N ARG A 7 -4.946 -4.062 -2.390 1.00 0.00 N ATOM 66 CA ARG A 7 -3.930 -4.970 -2.897 1.00 0.00 C ATOM 67 C ARG A 7 -2.519 -4.434 -2.671 1.00 0.00 C ATOM 68 O ARG A 7 -1.547 -5.191 -2.692 1.00 0.00 O ATOM 69 CB ARG A 7 -4.166 -5.275 -4.376 1.00 0.00 C ATOM 70 CG ARG A 7 -3.820 -4.137 -5.324 1.00 0.00 C ATOM 71 CD ARG A 7 -4.240 -4.456 -6.755 1.00 0.00 C ATOM 72 NE ARG A 7 -3.910 -3.375 -7.693 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.415 -2.138 -7.620 1.00 0.00 C ATOM 74 NH1 ARG A 7 -5.301 -1.837 -6.686 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.039 -1.210 -8.493 1.00 0.00 N ATOM 0 H ARG A 7 -5.302 -3.394 -3.073 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.015 -5.899 -2.333 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.577 -6.150 -4.651 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.214 -5.540 -4.515 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.314 -3.223 -4.993 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.747 -3.948 -5.292 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.750 -5.375 -7.078 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.314 -4.641 -6.782 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.255 -3.580 -8.447 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.601 -2.548 -6.019 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.685 -0.893 -6.632 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.363 -1.439 -9.222 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.426 -0.268 -8.434 1.00 0.00 H new ATOM 89 N SEC A 8 -2.397 -3.137 -2.460 1.00 0.00 N ATOM 90 CA SEC A 8 -1.090 -2.541 -2.232 1.00 0.00 C ATOM 91 CB SEC A 8 -1.041 -1.114 -2.783 1.00 0.00 C ATOM 92 SE SEC A 8 0.793 -0.377 -2.826 1.00 0.00 SE ATOM 93 C SEC A 8 -0.761 -2.554 -0.742 1.00 0.00 C ATOM 94 O SEC A 8 0.403 -2.513 -0.350 1.00 0.00 O ATOM 0 HA SEC A 8 -0.342 -3.132 -2.760 1.00 0.00 H new ATOM 99 N ALA A 9 -1.805 -2.606 0.080 1.00 0.00 N ATOM 100 CA ALA A 9 -1.665 -2.614 1.532 1.00 0.00 C ATOM 101 C ALA A 9 -0.807 -3.774 2.022 1.00 0.00 C ATOM 102 O ALA A 9 0.006 -3.601 2.929 1.00 0.00 O ATOM 103 CB ALA A 9 -3.034 -2.664 2.192 1.00 0.00 C ATOM 0 H ALA A 9 -2.772 -2.644 -0.242 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.158 -1.691 1.813 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.916 -2.670 3.276 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.613 -1.790 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.556 -3.569 1.879 1.00 0.00 H new ATOM 109 N TRP A 10 -0.990 -4.960 1.437 1.00 0.00 N ATOM 110 CA TRP A 10 -0.221 -6.124 1.855 1.00 0.00 C ATOM 111 C TRP A 10 1.256 -5.937 1.504 1.00 0.00 C ATOM 112 O TRP A 10 2.129 -6.593 2.066 1.00 0.00 O ATOM 113 CB TRP A 10 -0.815 -7.436 1.275 1.00 0.00 C ATOM 114 CG TRP A 10 -0.275 -7.910 -0.056 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.010 -8.288 -0.339 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.022 -8.118 -1.267 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.113 -8.687 -1.647 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.118 -8.597 -2.237 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.363 -7.940 -1.633 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.510 -8.901 -3.539 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.748 -8.245 -2.925 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.825 -8.720 -3.863 1.00 0.00 C ATOM 0 H TRP A 10 -1.655 -5.134 0.684 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.288 -6.217 2.939 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.658 -8.230 2.005 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.892 -7.304 1.175 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.827 -8.274 0.368 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.969 -9.000 -2.106 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.083 -7.571 -0.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.200 -9.267 -4.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.780 -8.114 -3.216 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.159 -8.948 -4.864 1.00 0.00 H new ATOM 133 N ARG A 11 1.523 -5.013 0.587 1.00 0.00 N ATOM 134 CA ARG A 11 2.886 -4.705 0.173 1.00 0.00 C ATOM 135 C ARG A 11 3.372 -3.452 0.892 1.00 0.00 C ATOM 136 O ARG A 11 4.202 -2.706 0.374 1.00 0.00 O ATOM 137 CB ARG A 11 2.945 -4.478 -1.340 1.00 0.00 C ATOM 138 CG ARG A 11 2.298 -5.584 -2.149 1.00 0.00 C ATOM 139 CD ARG A 11 2.367 -5.298 -3.638 1.00 0.00 C ATOM 140 NE ARG A 11 1.684 -6.326 -4.424 1.00 0.00 N ATOM 141 CZ ARG A 11 1.694 -6.377 -5.755 1.00 0.00 C ATOM 142 NH1 ARG A 11 2.355 -5.456 -6.452 1.00 0.00 N ATOM 143 NH2 ARG A 11 1.043 -7.348 -6.388 1.00 0.00 N ATOM 0 H ARG A 11 0.807 -4.461 0.114 1.00 0.00 H new ATOM 0 HA ARG A 11 3.527 -5.548 0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.455 -3.533 -1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.987 -4.381 -1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.795 -6.530 -1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.257 -5.696 -1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.917 -4.326 -3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.410 -5.238 -3.948 1.00 0.00 H new ATOM 0 HE ARG A 11 1.168 -7.048 -3.921 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.854 -4.710 -5.967 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.362 -5.496 -7.471 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.536 -8.054 -5.854 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.051 -7.387 -7.407 1.00 0.00 H new ATOM 157 N CYS A 12 2.837 -3.219 2.080 1.00 0.00 N ATOM 158 CA CYS A 12 3.195 -2.051 2.868 1.00 0.00 C ATOM 159 C CYS A 12 3.053 -2.347 4.355 1.00 0.00 C ATOM 160 O CYS A 12 2.828 -3.493 4.747 1.00 0.00 O ATOM 161 CB CYS A 12 2.303 -0.868 2.478 1.00 0.00 C ATOM 162 SG CYS A 12 2.592 0.652 3.441 1.00 0.00 S ATOM 0 H CYS A 12 2.149 -3.828 2.522 1.00 0.00 H new ATOM 0 HA CYS A 12 4.235 -1.796 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.456 -0.647 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.260 -1.163 2.594 1.00 0.00 H new TER 167 CYS A 12