USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.690 6.488 -0.810 1.00 0.00 N ATOM 2 CA GLY A 1 -1.757 6.049 -1.689 1.00 0.00 C ATOM 3 C GLY A 1 -1.758 4.548 -1.870 1.00 0.00 C ATOM 4 O GLY A 1 -2.811 3.915 -1.901 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.724 7.523 -0.712 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.807 6.048 0.125 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.228 6.208 -1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.717 6.366 -1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.649 6.532 -2.660 1.00 0.00 H new ATOM 8 N SEC A 2 -0.569 3.976 -1.983 1.00 0.00 N ATOM 9 CA SEC A 2 -0.423 2.537 -2.159 1.00 0.00 C ATOM 10 CB SEC A 2 1.037 2.181 -2.450 1.00 0.00 C ATOM 11 SE SEC A 2 1.340 0.236 -2.594 1.00 0.00 SE ATOM 12 C SEC A 2 -0.914 1.791 -0.926 1.00 0.00 C ATOM 13 O SEC A 2 -1.620 0.793 -1.026 1.00 0.00 O ATOM 0 HA SEC A 2 -1.033 2.233 -3.010 1.00 0.00 H new ATOM 18 N CYS A 3 -0.545 2.289 0.239 1.00 0.00 N ATOM 19 CA CYS A 3 -0.944 1.674 1.497 1.00 0.00 C ATOM 20 C CYS A 3 -2.416 1.933 1.803 1.00 0.00 C ATOM 21 O CYS A 3 -2.954 1.432 2.788 1.00 0.00 O ATOM 22 CB CYS A 3 -0.074 2.196 2.631 1.00 0.00 C ATOM 23 SG CYS A 3 1.716 2.055 2.313 1.00 0.00 S ATOM 0 H CYS A 3 0.034 3.122 0.343 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.807 0.597 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.320 3.242 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.315 1.649 3.543 1.00 0.00 H new ATOM 28 N SER A 4 -3.059 2.714 0.953 1.00 0.00 N ATOM 29 CA SER A 4 -4.465 3.037 1.121 1.00 0.00 C ATOM 30 C SER A 4 -5.335 1.986 0.437 1.00 0.00 C ATOM 31 O SER A 4 -6.447 1.701 0.880 1.00 0.00 O ATOM 32 CB SER A 4 -4.753 4.419 0.557 1.00 0.00 C ATOM 33 OG SER A 4 -3.839 5.375 1.072 1.00 0.00 O ATOM 0 H SER A 4 -2.626 3.139 0.133 1.00 0.00 H new ATOM 0 HA SER A 4 -4.702 3.039 2.185 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.685 4.394 -0.531 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.773 4.713 0.806 1.00 0.00 H new ATOM 0 HG SER A 4 -4.041 6.257 0.695 1.00 0.00 H new ATOM 39 N ASP A 5 -4.814 1.402 -0.637 1.00 0.00 N ATOM 40 CA ASP A 5 -5.538 0.374 -1.369 1.00 0.00 C ATOM 41 C ASP A 5 -5.232 -0.995 -0.774 1.00 0.00 C ATOM 42 O ASP A 5 -4.070 -1.341 -0.566 1.00 0.00 O ATOM 43 CB ASP A 5 -5.171 0.409 -2.852 1.00 0.00 C ATOM 44 CG ASP A 5 -5.956 -0.599 -3.673 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.667 -1.812 -3.583 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.875 -0.187 -4.406 1.00 0.00 O ATOM 0 H ASP A 5 -3.894 1.624 -1.018 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.607 0.566 -1.281 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.352 1.410 -3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.105 0.211 -2.963 1.00 0.00 H new ATOM 51 N PRO A 6 -6.278 -1.777 -0.472 1.00 0.00 N ATOM 52 CA PRO A 6 -6.143 -3.110 0.133 1.00 0.00 C ATOM 53 C PRO A 6 -5.217 -4.056 -0.633 1.00 0.00 C ATOM 54 O PRO A 6 -4.504 -4.853 -0.026 1.00 0.00 O ATOM 55 CB PRO A 6 -7.575 -3.653 0.119 1.00 0.00 C ATOM 56 CG PRO A 6 -8.439 -2.442 0.118 1.00 0.00 C ATOM 57 CD PRO A 6 -7.692 -1.405 -0.670 1.00 0.00 C ATOM 0 HA PRO A 6 -5.691 -3.039 1.122 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.756 -4.269 -0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.770 -4.278 0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.408 -2.654 -0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.630 -2.098 1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.969 -1.425 -1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.897 -0.398 -0.306 1.00 0.00 H new ATOM 65 N ARG A 7 -5.235 -3.989 -1.960 1.00 0.00 N ATOM 66 CA ARG A 7 -4.401 -4.869 -2.762 1.00 0.00 C ATOM 67 C ARG A 7 -2.999 -4.303 -2.941 1.00 0.00 C ATOM 68 O ARG A 7 -2.073 -5.034 -3.244 1.00 0.00 O ATOM 69 CB ARG A 7 -5.043 -5.140 -4.121 1.00 0.00 C ATOM 70 CG ARG A 7 -4.523 -4.262 -5.254 1.00 0.00 C ATOM 71 CD ARG A 7 -5.585 -4.018 -6.310 1.00 0.00 C ATOM 72 NE ARG A 7 -6.445 -2.891 -5.957 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.493 -2.490 -6.671 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.879 -3.178 -7.743 1.00 0.00 N ATOM 75 NH2 ARG A 7 -8.156 -1.401 -6.308 1.00 0.00 N ATOM 0 H ARG A 7 -5.812 -3.341 -2.496 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.315 -5.813 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.879 -6.185 -4.384 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.120 -4.998 -4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.187 -3.307 -4.849 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.656 -4.737 -5.713 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.107 -3.825 -7.270 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.192 -4.915 -6.431 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.227 -2.376 -5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.370 -4.017 -8.021 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.683 -2.866 -8.287 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.862 -0.875 -5.485 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.960 -1.089 -6.852 1.00 0.00 H new ATOM 89 N SEC A 8 -2.839 -3.005 -2.770 1.00 0.00 N ATOM 90 CA SEC A 8 -1.528 -2.398 -2.940 1.00 0.00 C ATOM 91 CB SEC A 8 -1.661 -0.954 -3.438 1.00 0.00 C ATOM 92 SE SEC A 8 -0.042 -0.302 -4.370 1.00 0.00 SE ATOM 93 C SEC A 8 -0.762 -2.451 -1.622 1.00 0.00 C ATOM 94 O SEC A 8 0.460 -2.607 -1.601 1.00 0.00 O ATOM 0 HA SEC A 8 -0.972 -2.959 -3.691 1.00 0.00 H new ATOM 99 N ALA A 9 -1.491 -2.337 -0.519 1.00 0.00 N ATOM 100 CA ALA A 9 -0.899 -2.377 0.809 1.00 0.00 C ATOM 101 C ALA A 9 -0.493 -3.795 1.221 1.00 0.00 C ATOM 102 O ALA A 9 -0.276 -4.057 2.404 1.00 0.00 O ATOM 103 CB ALA A 9 -1.870 -1.800 1.827 1.00 0.00 C ATOM 0 H ALA A 9 -2.504 -2.215 -0.521 1.00 0.00 H new ATOM 0 HA ALA A 9 0.008 -1.774 0.779 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.420 -1.833 2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.098 -0.766 1.567 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.789 -2.386 1.826 1.00 0.00 H new ATOM 109 N TRP A 10 -0.374 -4.708 0.252 1.00 0.00 N ATOM 110 CA TRP A 10 0.016 -6.083 0.545 1.00 0.00 C ATOM 111 C TRP A 10 1.456 -6.148 1.060 1.00 0.00 C ATOM 112 O TRP A 10 1.886 -7.154 1.620 1.00 0.00 O ATOM 113 CB TRP A 10 -0.186 -7.012 -0.672 1.00 0.00 C ATOM 114 CG TRP A 10 0.498 -6.589 -1.948 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.626 -5.831 -2.078 1.00 0.00 C ATOM 116 CD2 TRP A 10 0.099 -6.936 -3.285 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.945 -5.675 -3.404 1.00 0.00 N ATOM 118 CE2 TRP A 10 1.023 -6.345 -4.164 1.00 0.00 C ATOM 119 CE3 TRP A 10 -0.958 -7.685 -3.824 1.00 0.00 C ATOM 120 CZ2 TRP A 10 0.931 -6.481 -5.547 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -1.047 -7.817 -5.197 1.00 0.00 C ATOM 122 CH2 TRP A 10 -0.107 -7.219 -6.044 1.00 0.00 C ATOM 0 H TRP A 10 -0.542 -4.517 -0.736 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.642 -6.445 1.336 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.168 -8.008 -0.406 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.255 -7.095 -0.867 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.187 -5.414 -1.255 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.739 -5.146 -3.765 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.688 -8.150 -3.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.654 -6.020 -6.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.856 -8.392 -5.624 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.204 -7.343 -7.112 1.00 0.00 H new ATOM 133 N ARG A 11 2.187 -5.058 0.876 1.00 0.00 N ATOM 134 CA ARG A 11 3.565 -4.963 1.330 1.00 0.00 C ATOM 135 C ARG A 11 3.781 -3.642 2.054 1.00 0.00 C ATOM 136 O ARG A 11 4.790 -2.967 1.851 1.00 0.00 O ATOM 137 CB ARG A 11 4.537 -5.076 0.154 1.00 0.00 C ATOM 138 CG ARG A 11 4.632 -6.469 -0.444 1.00 0.00 C ATOM 139 CD ARG A 11 5.639 -6.535 -1.588 1.00 0.00 C ATOM 140 NE ARG A 11 7.019 -6.280 -1.147 1.00 0.00 N ATOM 141 CZ ARG A 11 7.589 -5.069 -1.090 1.00 0.00 C ATOM 142 NH1 ARG A 11 6.935 -3.995 -1.525 1.00 0.00 N ATOM 143 NH2 ARG A 11 8.825 -4.939 -0.617 1.00 0.00 N ATOM 0 H ARG A 11 1.843 -4.219 0.410 1.00 0.00 H new ATOM 0 HA ARG A 11 3.758 -5.788 2.015 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.230 -4.379 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.528 -4.767 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.919 -7.178 0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.651 -6.775 -0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.587 -7.518 -2.055 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.365 -5.805 -2.350 1.00 0.00 H new ATOM 0 HE ARG A 11 7.582 -7.082 -0.865 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.993 -4.091 -1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.375 -3.076 -1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.338 -5.761 -0.298 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.260 -4.017 -0.573 1.00 0.00 H new ATOM 157 N CYS A 12 2.824 -3.282 2.896 1.00 0.00 N ATOM 158 CA CYS A 12 2.897 -2.041 3.656 1.00 0.00 C ATOM 159 C CYS A 12 2.155 -2.187 4.977 1.00 0.00 C ATOM 160 O CYS A 12 1.645 -3.264 5.290 1.00 0.00 O ATOM 161 CB CYS A 12 2.305 -0.882 2.851 1.00 0.00 C ATOM 162 SG CYS A 12 2.359 0.727 3.709 1.00 0.00 S ATOM 0 H CYS A 12 1.984 -3.833 3.071 1.00 0.00 H new ATOM 0 HA CYS A 12 3.946 -1.825 3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.844 -0.797 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.269 -1.116 2.606 1.00 0.00 H new TER 167 CYS A 12