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+ 177:sc= 0 (180deg=-0.0131) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.186 6.375 -1.708 1.00 0.00 N ATOM 2 CA GLY A 1 -1.036 5.835 -1.145 1.00 0.00 C ATOM 3 C GLY A 1 -1.125 4.335 -1.321 1.00 0.00 C ATOM 4 O GLY A 1 -2.203 3.786 -1.538 1.00 0.00 O ATOM 0 H1 GLY A 1 0.185 7.411 -1.612 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.005 5.981 -1.202 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.246 6.121 -2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.086 6.079 -0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.895 6.308 -1.621 1.00 0.00 H new ATOM 8 N SEC A 2 0.017 3.671 -1.228 1.00 0.00 N ATOM 9 CA SEC A 2 0.078 2.222 -1.380 1.00 0.00 C ATOM 10 CB SEC A 2 1.536 1.756 -1.410 1.00 0.00 C ATOM 11 SE SEC A 2 1.728 -0.197 -1.643 1.00 0.00 SE ATOM 12 C SEC A 2 -0.688 1.532 -0.256 1.00 0.00 C ATOM 13 O SEC A 2 -1.398 0.558 -0.479 1.00 0.00 O ATOM 0 HA SEC A 2 -0.392 1.949 -2.325 1.00 0.00 H new ATOM 18 N CYS A 3 -0.555 2.059 0.951 1.00 0.00 N ATOM 19 CA CYS A 3 -1.243 1.505 2.114 1.00 0.00 C ATOM 20 C CYS A 3 -2.743 1.801 2.062 1.00 0.00 C ATOM 21 O CYS A 3 -3.512 1.293 2.875 1.00 0.00 O ATOM 22 CB CYS A 3 -0.652 2.068 3.411 1.00 0.00 C ATOM 23 SG CYS A 3 0.937 1.328 3.937 1.00 0.00 S ATOM 0 H CYS A 3 0.025 2.873 1.155 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.101 0.424 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.510 3.142 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.379 1.931 4.211 1.00 0.00 H new ATOM 28 N SER A 4 -3.151 2.630 1.109 1.00 0.00 N ATOM 29 CA SER A 4 -4.550 2.998 0.959 1.00 0.00 C ATOM 30 C SER A 4 -5.283 2.011 0.053 1.00 0.00 C ATOM 31 O SER A 4 -6.493 1.822 0.176 1.00 0.00 O ATOM 32 CB SER A 4 -4.654 4.408 0.398 1.00 0.00 C ATOM 33 OG SER A 4 -3.813 5.299 1.114 1.00 0.00 O ATOM 0 H SER A 4 -2.528 3.061 0.426 1.00 0.00 H new ATOM 0 HA SER A 4 -5.023 2.966 1.941 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.376 4.406 -0.656 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.687 4.751 0.455 1.00 0.00 H new ATOM 0 HG SER A 4 -3.894 6.200 0.736 1.00 0.00 H new ATOM 39 N ASP A 5 -4.544 1.382 -0.851 1.00 0.00 N ATOM 40 CA ASP A 5 -5.126 0.412 -1.770 1.00 0.00 C ATOM 41 C ASP A 5 -5.114 -0.973 -1.134 1.00 0.00 C ATOM 42 O ASP A 5 -4.093 -1.407 -0.609 1.00 0.00 O ATOM 43 CB ASP A 5 -4.358 0.402 -3.092 1.00 0.00 C ATOM 44 CG ASP A 5 -4.974 -0.522 -4.128 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.953 -1.761 -3.926 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.477 -0.015 -5.152 1.00 0.00 O ATOM 0 H ASP A 5 -3.541 1.526 -0.968 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.158 0.695 -1.978 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.321 1.415 -3.492 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.329 0.096 -2.906 1.00 0.00 H new ATOM 51 N PRO A 6 -6.260 -1.670 -1.154 1.00 0.00 N ATOM 52 CA PRO A 6 -6.404 -3.004 -0.555 1.00 0.00 C ATOM 53 C PRO A 6 -5.352 -4.021 -1.008 1.00 0.00 C ATOM 54 O PRO A 6 -4.829 -4.778 -0.190 1.00 0.00 O ATOM 55 CB PRO A 6 -7.793 -3.448 -1.017 1.00 0.00 C ATOM 56 CG PRO A 6 -8.538 -2.181 -1.241 1.00 0.00 C ATOM 57 CD PRO A 6 -7.524 -1.191 -1.742 1.00 0.00 C ATOM 0 HA PRO A 6 -6.272 -2.954 0.526 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.736 -4.041 -1.930 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.282 -4.067 -0.265 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.339 -2.322 -1.967 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.002 -1.832 -0.318 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.481 -1.176 -2.831 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.759 -0.177 -1.419 1.00 0.00 H new ATOM 65 N ARG A 7 -5.050 -4.058 -2.301 1.00 0.00 N ATOM 66 CA ARG A 7 -4.078 -5.011 -2.811 1.00 0.00 C ATOM 67 C ARG A 7 -2.655 -4.473 -2.709 1.00 0.00 C ATOM 68 O ARG A 7 -1.690 -5.223 -2.808 1.00 0.00 O ATOM 69 CB ARG A 7 -4.407 -5.400 -4.251 1.00 0.00 C ATOM 70 CG ARG A 7 -3.985 -4.378 -5.295 1.00 0.00 C ATOM 71 CD ARG A 7 -4.474 -4.765 -6.685 1.00 0.00 C ATOM 72 NE ARG A 7 -4.074 -3.793 -7.710 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.452 -2.509 -7.715 1.00 0.00 C ATOM 74 NH1 ARG A 7 -5.252 -2.048 -6.769 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.028 -1.691 -8.674 1.00 0.00 N ATOM 0 H ARG A 7 -5.460 -3.446 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.136 -5.904 -2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.924 -6.351 -4.476 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.482 -5.561 -4.333 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.382 -3.399 -5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.899 -4.291 -5.302 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.079 -5.747 -6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.561 -4.851 -6.674 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.470 -4.116 -8.466 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.583 -2.671 -6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.538 -1.069 -6.776 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.413 -2.042 -9.408 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.318 -0.713 -8.675 1.00 0.00 H new ATOM 89 N SEC A 8 -2.519 -3.177 -2.513 1.00 0.00 N ATOM 90 CA SEC A 8 -1.198 -2.582 -2.397 1.00 0.00 C ATOM 91 CB SEC A 8 -1.203 -1.147 -2.937 1.00 0.00 C ATOM 92 SE SEC A 8 0.565 -0.558 -3.610 1.00 0.00 SE ATOM 93 C SEC A 8 -0.756 -2.612 -0.936 1.00 0.00 C ATOM 94 O SEC A 8 0.432 -2.716 -0.637 1.00 0.00 O ATOM 0 HA SEC A 8 -0.491 -3.158 -2.994 1.00 0.00 H new ATOM 99 N ALA A 9 -1.734 -2.519 -0.038 1.00 0.00 N ATOM 100 CA ALA A 9 -1.499 -2.520 1.405 1.00 0.00 C ATOM 101 C ALA A 9 -0.695 -3.729 1.876 1.00 0.00 C ATOM 102 O ALA A 9 0.114 -3.606 2.795 1.00 0.00 O ATOM 103 CB ALA A 9 -2.824 -2.456 2.148 1.00 0.00 C ATOM 0 H ALA A 9 -2.719 -2.440 -0.292 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.902 -1.636 1.629 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.639 -2.457 3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.352 -1.544 1.872 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.432 -3.321 1.883 1.00 0.00 H new ATOM 109 N TRP A 10 -0.919 -4.897 1.267 1.00 0.00 N ATOM 110 CA TRP A 10 -0.201 -6.105 1.669 1.00 0.00 C ATOM 111 C TRP A 10 1.303 -5.945 1.433 1.00 0.00 C ATOM 112 O TRP A 10 2.117 -6.657 2.017 1.00 0.00 O ATOM 113 CB TRP A 10 -0.775 -7.371 0.982 1.00 0.00 C ATOM 114 CG TRP A 10 -0.343 -7.638 -0.443 1.00 0.00 C ATOM 115 CD1 TRP A 10 0.934 -7.681 -0.930 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.196 -7.958 -1.554 1.00 0.00 C ATOM 117 NE1 TRP A 10 0.926 -7.978 -2.269 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.367 -8.156 -2.676 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.582 -8.087 -1.716 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.874 -8.478 -3.932 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -3.081 -8.408 -2.963 1.00 0.00 C ATOM 122 CH2 TRP A 10 -2.230 -8.601 -4.057 1.00 0.00 C ATOM 0 H TRP A 10 -1.583 -5.029 0.504 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.350 -6.246 2.740 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.502 -8.237 1.586 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.863 -7.301 0.998 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.823 -7.506 -0.343 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.751 -8.054 -2.864 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.249 -7.938 -0.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.219 -8.625 -4.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.148 -8.512 -3.096 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.653 -8.852 -5.019 1.00 0.00 H new ATOM 133 N ARG A 11 1.656 -4.987 0.587 1.00 0.00 N ATOM 134 CA ARG A 11 3.044 -4.698 0.277 1.00 0.00 C ATOM 135 C ARG A 11 3.347 -3.253 0.673 1.00 0.00 C ATOM 136 O ARG A 11 4.011 -2.512 -0.054 1.00 0.00 O ATOM 137 CB ARG A 11 3.300 -4.909 -1.217 1.00 0.00 C ATOM 138 CG ARG A 11 4.771 -4.933 -1.604 1.00 0.00 C ATOM 139 CD ARG A 11 4.971 -4.699 -3.098 1.00 0.00 C ATOM 140 NE ARG A 11 4.969 -3.272 -3.453 1.00 0.00 N ATOM 141 CZ ARG A 11 3.873 -2.514 -3.591 1.00 0.00 C ATOM 142 NH1 ARG A 11 2.661 -3.052 -3.520 1.00 0.00 N ATOM 143 NH2 ARG A 11 3.993 -1.214 -3.833 1.00 0.00 N ATOM 0 H ARG A 11 0.988 -4.391 0.099 1.00 0.00 H new ATOM 0 HA ARG A 11 3.697 -5.370 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.841 -5.849 -1.523 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.803 -4.115 -1.774 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.307 -4.168 -1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.204 -5.894 -1.326 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.916 -5.145 -3.408 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.181 -5.208 -3.650 1.00 0.00 H new ATOM 0 HE ARG A 11 5.873 -2.824 -3.606 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.556 -4.054 -3.359 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.835 -2.464 -3.627 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.919 -0.794 -3.914 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.159 -0.636 -3.938 1.00 0.00 H new ATOM 157 N CYS A 12 2.829 -2.856 1.826 1.00 0.00 N ATOM 158 CA CYS A 12 3.011 -1.502 2.326 1.00 0.00 C ATOM 159 C CYS A 12 3.001 -1.495 3.848 1.00 0.00 C ATOM 160 O CYS A 12 3.018 -2.554 4.479 1.00 0.00 O ATOM 161 CB CYS A 12 1.898 -0.596 1.789 1.00 0.00 C ATOM 162 SG CYS A 12 2.057 1.163 2.250 1.00 0.00 S ATOM 0 H CYS A 12 2.276 -3.457 2.436 1.00 0.00 H new ATOM 0 HA CYS A 12 3.975 -1.126 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.879 -0.672 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.939 -0.967 2.151 1.00 0.00 H new TER 167 CYS A 12