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=-0.0165) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.557 6.543 -2.227 1.00 0.00 N ATOM 2 CA GLY A 1 -1.670 5.917 -1.540 1.00 0.00 C ATOM 3 C GLY A 1 -1.639 4.409 -1.670 1.00 0.00 C ATOM 4 O GLY A 1 -2.678 3.762 -1.748 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.643 7.577 -2.157 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.336 6.239 -1.789 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.565 6.262 -3.228 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.646 6.191 -0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.607 6.297 -1.946 1.00 0.00 H new ATOM 8 N SEC A 2 -0.436 3.857 -1.692 1.00 0.00 N ATOM 9 CA SEC A 2 -0.249 2.416 -1.815 1.00 0.00 C ATOM 10 CB SEC A 2 1.243 2.087 -1.927 1.00 0.00 C ATOM 11 SE SEC A 2 1.629 0.162 -1.733 1.00 0.00 SE ATOM 12 C SEC A 2 -0.862 1.680 -0.631 1.00 0.00 C ATOM 13 O SEC A 2 -1.559 0.683 -0.795 1.00 0.00 O ATOM 0 HA SEC A 2 -0.757 2.083 -2.720 1.00 0.00 H new ATOM 18 N CYS A 3 -0.602 2.184 0.559 1.00 0.00 N ATOM 19 CA CYS A 3 -1.120 1.581 1.781 1.00 0.00 C ATOM 20 C CYS A 3 -2.627 1.805 1.914 1.00 0.00 C ATOM 21 O CYS A 3 -3.279 1.210 2.769 1.00 0.00 O ATOM 22 CB CYS A 3 -0.378 2.152 2.983 1.00 0.00 C ATOM 23 SG CYS A 3 1.438 2.115 2.798 1.00 0.00 S ATOM 0 H CYS A 3 -0.031 3.016 0.711 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.955 0.504 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.699 3.181 3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.657 1.589 3.874 1.00 0.00 H new ATOM 28 N SER A 4 -3.169 2.659 1.057 1.00 0.00 N ATOM 29 CA SER A 4 -4.593 2.959 1.060 1.00 0.00 C ATOM 30 C SER A 4 -5.339 1.972 0.166 1.00 0.00 C ATOM 31 O SER A 4 -6.539 1.750 0.325 1.00 0.00 O ATOM 32 CB SER A 4 -4.821 4.386 0.582 1.00 0.00 C ATOM 33 OG SER A 4 -3.934 5.284 1.231 1.00 0.00 O ATOM 0 H SER A 4 -2.638 3.160 0.345 1.00 0.00 H new ATOM 0 HA SER A 4 -4.976 2.864 2.076 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.675 4.440 -0.497 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.852 4.680 0.780 1.00 0.00 H new ATOM 0 HG SER A 4 -4.096 6.195 0.908 1.00 0.00 H new ATOM 39 N ASP A 5 -4.605 1.375 -0.763 1.00 0.00 N ATOM 40 CA ASP A 5 -5.159 0.396 -1.687 1.00 0.00 C ATOM 41 C ASP A 5 -5.091 -0.985 -1.054 1.00 0.00 C ATOM 42 O ASP A 5 -4.016 -1.444 -0.686 1.00 0.00 O ATOM 43 CB ASP A 5 -4.353 0.423 -2.988 1.00 0.00 C ATOM 44 CG ASP A 5 -4.747 -0.653 -3.995 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.752 -1.368 -3.783 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.038 -0.784 -5.011 1.00 0.00 O ATOM 0 H ASP A 5 -3.610 1.556 -0.897 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.200 0.634 -1.907 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.471 1.401 -3.454 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.296 0.310 -2.749 1.00 0.00 H new ATOM 51 N PRO A 6 -6.240 -1.657 -0.906 1.00 0.00 N ATOM 52 CA PRO A 6 -6.318 -2.989 -0.296 1.00 0.00 C ATOM 53 C PRO A 6 -5.325 -3.997 -0.881 1.00 0.00 C ATOM 54 O PRO A 6 -4.785 -4.830 -0.154 1.00 0.00 O ATOM 55 CB PRO A 6 -7.752 -3.428 -0.594 1.00 0.00 C ATOM 56 CG PRO A 6 -8.518 -2.158 -0.707 1.00 0.00 C ATOM 57 CD PRO A 6 -7.569 -1.156 -1.305 1.00 0.00 C ATOM 0 HA PRO A 6 -6.066 -2.949 0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.806 -4.007 -1.516 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.147 -4.059 0.202 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.398 -2.287 -1.337 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.871 -1.827 0.269 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.670 -1.106 -2.389 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.751 -0.152 -0.921 1.00 0.00 H new ATOM 65 N ARG A 7 -5.093 -3.939 -2.188 1.00 0.00 N ATOM 66 CA ARG A 7 -4.180 -4.872 -2.823 1.00 0.00 C ATOM 67 C ARG A 7 -2.730 -4.390 -2.767 1.00 0.00 C ATOM 68 O ARG A 7 -1.807 -5.186 -2.863 1.00 0.00 O ATOM 69 CB ARG A 7 -4.603 -5.152 -4.263 1.00 0.00 C ATOM 70 CG ARG A 7 -4.447 -3.975 -5.212 1.00 0.00 C ATOM 71 CD ARG A 7 -4.976 -4.312 -6.599 1.00 0.00 C ATOM 72 NE ARG A 7 -4.751 -3.233 -7.568 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.360 -2.042 -7.533 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.255 -1.768 -6.590 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.070 -1.121 -8.447 1.00 0.00 N ATOM 0 H ARG A 7 -5.521 -3.262 -2.820 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.231 -5.803 -2.259 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.016 -5.988 -4.643 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.646 -5.467 -4.266 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.982 -3.112 -4.816 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.396 -3.695 -5.279 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.494 -5.222 -6.956 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.044 -4.521 -6.535 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.084 -3.403 -8.321 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.483 -2.468 -5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.714 -0.857 -6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.384 -1.323 -9.174 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.534 -0.213 -8.421 1.00 0.00 H new ATOM 89 N SEC A 8 -2.520 -3.100 -2.611 1.00 0.00 N ATOM 90 CA SEC A 8 -1.162 -2.580 -2.538 1.00 0.00 C ATOM 91 CB SEC A 8 -1.080 -1.173 -3.141 1.00 0.00 C ATOM 92 SE SEC A 8 0.754 -0.678 -3.702 1.00 0.00 SE ATOM 93 C SEC A 8 -0.695 -2.583 -1.083 1.00 0.00 C ATOM 94 O SEC A 8 0.499 -2.656 -0.794 1.00 0.00 O ATOM 0 HA SEC A 8 -0.503 -3.222 -3.122 1.00 0.00 H new ATOM 99 N ALA A 9 -1.666 -2.502 -0.175 1.00 0.00 N ATOM 100 CA ALA A 9 -1.418 -2.482 1.263 1.00 0.00 C ATOM 101 C ALA A 9 -0.658 -3.713 1.746 1.00 0.00 C ATOM 102 O ALA A 9 0.075 -3.632 2.731 1.00 0.00 O ATOM 103 CB ALA A 9 -2.730 -2.353 2.021 1.00 0.00 C ATOM 0 H ALA A 9 -2.655 -2.448 -0.420 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.788 -1.615 1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.531 -2.339 3.093 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.227 -1.427 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.373 -3.200 1.782 1.00 0.00 H new ATOM 109 N TRP A 10 -0.831 -4.852 1.069 1.00 0.00 N ATOM 110 CA TRP A 10 -0.140 -6.069 1.475 1.00 0.00 C ATOM 111 C TRP A 10 1.373 -5.883 1.347 1.00 0.00 C ATOM 112 O TRP A 10 2.160 -6.587 1.977 1.00 0.00 O ATOM 113 CB TRP A 10 -0.654 -7.317 0.707 1.00 0.00 C ATOM 114 CG TRP A 10 -0.167 -7.500 -0.713 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.122 -7.443 -1.162 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.968 -7.829 -1.860 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.170 -7.688 -2.511 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.098 -7.930 -2.963 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.340 -8.038 -2.069 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.548 -8.233 -4.246 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.782 -8.340 -3.343 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.890 -8.436 -4.417 1.00 0.00 C ATOM 0 H TRP A 10 -1.433 -4.952 0.252 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.365 -6.257 2.525 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.376 -8.203 1.277 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.743 -7.278 0.689 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.982 -7.235 -0.543 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.014 -7.689 -3.084 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.038 -7.964 -1.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.139 -8.305 -5.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.836 -8.505 -3.513 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.268 -8.675 -5.400 1.00 0.00 H new ATOM 133 N ARG A 11 1.763 -4.900 0.542 1.00 0.00 N ATOM 134 CA ARG A 11 3.161 -4.573 0.335 1.00 0.00 C ATOM 135 C ARG A 11 3.486 -3.270 1.073 1.00 0.00 C ATOM 136 O ARG A 11 4.225 -2.414 0.582 1.00 0.00 O ATOM 137 CB ARG A 11 3.444 -4.441 -1.166 1.00 0.00 C ATOM 138 CG ARG A 11 4.920 -4.358 -1.520 1.00 0.00 C ATOM 139 CD ARG A 11 5.116 -4.116 -3.009 1.00 0.00 C ATOM 140 NE ARG A 11 4.430 -2.904 -3.469 1.00 0.00 N ATOM 141 CZ ARG A 11 4.785 -1.659 -3.136 1.00 0.00 C ATOM 142 NH1 ARG A 11 5.853 -1.445 -2.370 1.00 0.00 N ATOM 143 NH2 ARG A 11 4.072 -0.628 -3.572 1.00 0.00 N ATOM 0 H ARG A 11 1.116 -4.311 0.017 1.00 0.00 H new ATOM 0 HA ARG A 11 3.794 -5.367 0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.006 -5.295 -1.683 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.942 -3.549 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.388 -3.553 -0.953 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.419 -5.283 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.181 -4.032 -3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.744 -4.976 -3.567 1.00 0.00 H new ATOM 0 HE ARG A 11 3.626 -3.019 -4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.406 -2.234 -2.034 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.118 -0.493 -2.120 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.254 -0.786 -4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.342 0.322 -3.319 1.00 0.00 H new ATOM 157 N CYS A 12 2.911 -3.133 2.260 1.00 0.00 N ATOM 158 CA CYS A 12 3.104 -1.952 3.092 1.00 0.00 C ATOM 159 C CYS A 12 2.998 -2.323 4.565 1.00 0.00 C ATOM 160 O CYS A 12 2.957 -3.505 4.912 1.00 0.00 O ATOM 161 CB CYS A 12 2.065 -0.878 2.751 1.00 0.00 C ATOM 162 SG CYS A 12 2.032 0.527 3.919 1.00 0.00 S ATOM 0 H CYS A 12 2.298 -3.836 2.673 1.00 0.00 H new ATOM 0 HA CYS A 12 4.099 -1.553 2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.266 -0.499 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.077 -1.338 2.725 1.00 0.00 H new TER 167 CYS A 12