USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (2 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+ -114:sc= 0.102 (180deg=-1.19) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.051 -5.954 1.770 1.00 0.00 N ATOM 2 CA GLY A 1 -2.635 -5.616 2.096 1.00 0.00 C ATOM 3 C GLY A 1 -2.523 -4.177 2.616 1.00 0.00 C ATOM 4 O GLY A 1 -3.502 -3.459 2.688 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.390 -6.691 2.420 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.643 -5.105 1.871 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.108 -6.302 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.255 -6.309 2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.014 -5.736 1.208 1.00 0.00 H new ATOM 10 N CYS A 2 -1.317 -3.802 2.965 1.00 0.00 N ATOM 11 CA CYS A 2 -1.073 -2.423 3.486 1.00 0.00 C ATOM 12 C CYS A 2 -1.217 -1.454 2.311 1.00 0.00 C ATOM 13 O CYS A 2 -2.072 -0.591 2.347 1.00 0.00 O ATOM 14 CB CYS A 2 0.342 -2.396 4.105 1.00 0.00 C ATOM 15 SG CYS A 2 0.797 -0.928 5.062 1.00 0.00 S ATOM 0 H CYS A 2 -0.489 -4.395 2.911 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.784 -2.129 4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.444 -3.267 4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.066 -2.512 3.298 1.00 0.00 H new ATOM 20 N CYS A 3 -0.388 -1.626 1.310 1.00 0.00 N ATOM 21 CA CYS A 3 -0.443 -0.738 0.100 1.00 0.00 C ATOM 22 C CYS A 3 -1.749 -0.917 -0.677 1.00 0.00 C ATOM 23 O CYS A 3 -2.069 -0.093 -1.513 1.00 0.00 O ATOM 24 CB CYS A 3 0.747 -1.051 -0.797 1.00 0.00 C ATOM 25 SG CYS A 3 0.627 -0.732 -2.571 1.00 0.00 S ATOM 0 H CYS A 3 0.331 -2.349 1.277 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.403 0.300 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.599 -0.485 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.984 -2.107 -0.670 1.00 0.00 H new ATOM 30 N SER A 4 -2.466 -1.980 -0.384 1.00 0.00 N ATOM 31 CA SER A 4 -3.770 -2.241 -1.083 1.00 0.00 C ATOM 32 C SER A 4 -4.660 -1.005 -0.827 1.00 0.00 C ATOM 33 O SER A 4 -5.550 -0.684 -1.591 1.00 0.00 O ATOM 34 CB SER A 4 -4.414 -3.502 -0.488 1.00 0.00 C ATOM 35 OG SER A 4 -5.599 -3.686 -1.248 1.00 0.00 O ATOM 0 H SER A 4 -2.204 -2.680 0.311 1.00 0.00 H new ATOM 0 HA SER A 4 -3.636 -2.402 -2.153 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.751 -4.363 -0.571 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.637 -3.372 0.571 1.00 0.00 H new ATOM 0 HG SER A 4 -6.073 -4.482 -0.927 1.00 0.00 H new ATOM 41 N ASP A 5 -4.346 -0.373 0.275 1.00 0.00 N ATOM 42 CA ASP A 5 -5.034 0.854 0.757 1.00 0.00 C ATOM 43 C ASP A 5 -3.899 1.902 0.771 1.00 0.00 C ATOM 44 O ASP A 5 -2.790 1.568 1.141 1.00 0.00 O ATOM 45 CB ASP A 5 -5.573 0.599 2.169 1.00 0.00 C ATOM 46 CG ASP A 5 -6.462 -0.656 2.141 1.00 0.00 C ATOM 47 OD1 ASP A 5 -5.899 -1.722 2.343 1.00 0.00 O ATOM 48 OD2 ASP A 5 -7.649 -0.481 1.918 1.00 0.00 O ATOM 0 H ASP A 5 -3.595 -0.682 0.892 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.882 1.168 0.149 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.749 0.462 2.869 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.145 1.459 2.516 1.00 0.00 H new ATOM 53 N PRO A 6 -4.158 3.129 0.382 1.00 0.00 N ATOM 54 CA PRO A 6 -3.064 4.125 0.178 1.00 0.00 C ATOM 55 C PRO A 6 -2.359 4.527 1.480 1.00 0.00 C ATOM 56 O PRO A 6 -1.426 5.306 1.447 1.00 0.00 O ATOM 57 CB PRO A 6 -3.731 5.313 -0.518 1.00 0.00 C ATOM 58 CG PRO A 6 -5.254 5.136 -0.343 1.00 0.00 C ATOM 59 CD PRO A 6 -5.514 3.685 0.101 1.00 0.00 C ATOM 0 HA PRO A 6 -2.259 3.703 -0.424 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.399 6.254 -0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.464 5.341 -1.574 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.637 5.836 0.399 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.773 5.348 -1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.149 3.649 0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.022 3.117 -0.678 1.00 0.00 H new ATOM 67 N ARG A 7 -2.823 3.987 2.581 1.00 0.00 N ATOM 68 CA ARG A 7 -2.212 4.297 3.912 1.00 0.00 C ATOM 69 C ARG A 7 -0.707 3.972 3.851 1.00 0.00 C ATOM 70 O ARG A 7 0.104 4.596 4.508 1.00 0.00 O ATOM 71 CB ARG A 7 -2.919 3.435 4.988 1.00 0.00 C ATOM 72 CG ARG A 7 -2.775 1.920 4.664 1.00 0.00 C ATOM 73 CD ARG A 7 -3.577 1.064 5.664 1.00 0.00 C ATOM 74 NE ARG A 7 -3.013 1.252 7.041 1.00 0.00 N ATOM 75 CZ ARG A 7 -3.528 2.090 7.908 1.00 0.00 C ATOM 76 NH1 ARG A 7 -4.572 2.816 7.610 1.00 0.00 N ATOM 77 NH2 ARG A 7 -2.961 2.175 9.079 1.00 0.00 N ATOM 0 H ARG A 7 -3.608 3.337 2.614 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.333 5.350 4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.490 3.644 5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.975 3.702 5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.126 1.726 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.723 1.635 4.697 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.628 1.353 5.646 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.530 0.013 5.380 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.196 0.706 7.314 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.002 2.737 6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.957 3.462 8.299 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.146 1.601 9.294 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.333 2.816 9.780 1.00 0.00 H new ATOM 91 N CYS A 8 -0.413 2.986 3.040 1.00 0.00 N ATOM 92 CA CYS A 8 0.979 2.500 2.820 1.00 0.00 C ATOM 93 C CYS A 8 1.481 3.060 1.479 1.00 0.00 C ATOM 94 O CYS A 8 2.449 3.794 1.417 1.00 0.00 O ATOM 95 CB CYS A 8 0.933 0.989 2.782 1.00 0.00 C ATOM 96 SG CYS A 8 2.063 0.047 3.831 1.00 0.00 S ATOM 0 H CYS A 8 -1.114 2.479 2.500 1.00 0.00 H new ATOM 0 HA CYS A 8 1.653 2.826 3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.082 0.685 3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.108 0.681 1.751 1.00 0.00 H new ATOM 101 N ALA A 9 0.770 2.665 0.451 1.00 0.00 N ATOM 102 CA ALA A 9 1.057 3.071 -0.957 1.00 0.00 C ATOM 103 C ALA A 9 2.521 2.856 -1.399 1.00 0.00 C ATOM 104 O ALA A 9 3.093 3.713 -2.048 1.00 0.00 O ATOM 105 CB ALA A 9 0.663 4.558 -1.112 1.00 0.00 C ATOM 0 H ALA A 9 -0.037 2.047 0.539 1.00 0.00 H new ATOM 0 HA ALA A 9 0.469 2.425 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.862 4.883 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.398 4.678 -0.894 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.247 5.163 -0.418 1.00 0.00 H new ATOM 111 N TRP A 10 3.099 1.728 -1.048 1.00 0.00 N ATOM 112 CA TRP A 10 4.521 1.472 -1.461 1.00 0.00 C ATOM 113 C TRP A 10 4.617 0.839 -2.851 1.00 0.00 C ATOM 114 O TRP A 10 5.430 -0.027 -3.117 1.00 0.00 O ATOM 115 CB TRP A 10 5.228 0.561 -0.413 1.00 0.00 C ATOM 116 CG TRP A 10 4.383 -0.603 0.095 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.461 -0.450 1.076 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.404 -1.910 -0.294 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.962 -1.650 1.247 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.459 -2.594 0.476 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.150 -2.607 -1.244 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.261 -3.961 0.297 1.00 0.00 C ATOM 123 CZ3 TRP A 10 4.953 -3.974 -1.423 1.00 0.00 C ATOM 124 CH2 TRP A 10 4.010 -4.651 -0.654 1.00 0.00 C ATOM 0 H TRP A 10 2.658 0.986 -0.504 1.00 0.00 H new ATOM 0 HA TRP A 10 5.023 2.439 -1.507 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.141 0.163 -0.855 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.527 1.174 0.438 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.197 0.457 1.599 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.234 -1.840 1.935 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.882 -2.085 -1.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.529 -4.485 0.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.533 -4.510 -2.160 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.859 -5.711 -0.795 1.00 0.00 H new ATOM 135 N ARG A 11 3.752 1.331 -3.704 1.00 0.00 N ATOM 136 CA ARG A 11 3.657 0.873 -5.123 1.00 0.00 C ATOM 137 C ARG A 11 3.621 -0.668 -5.218 1.00 0.00 C ATOM 138 O ARG A 11 4.041 -1.232 -6.210 1.00 0.00 O ATOM 139 CB ARG A 11 4.878 1.475 -5.881 1.00 0.00 C ATOM 140 CG ARG A 11 4.682 1.405 -7.419 1.00 0.00 C ATOM 141 CD ARG A 11 5.892 2.045 -8.124 1.00 0.00 C ATOM 142 NE ARG A 11 7.118 1.260 -7.777 1.00 0.00 N ATOM 143 CZ ARG A 11 8.306 1.626 -8.189 1.00 0.00 C ATOM 144 NH1 ARG A 11 8.455 2.698 -8.923 1.00 0.00 N ATOM 145 NH2 ARG A 11 9.327 0.891 -7.847 1.00 0.00 N ATOM 0 H ARG A 11 3.082 2.061 -3.462 1.00 0.00 H new ATOM 0 HA ARG A 11 2.727 1.217 -5.576 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.021 2.512 -5.578 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.783 0.934 -5.603 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.571 0.368 -7.735 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.767 1.924 -7.703 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.740 2.052 -9.203 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.006 3.083 -7.811 1.00 0.00 H new ATOM 0 HE ARG A 11 7.026 0.420 -7.206 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.642 3.258 -9.180 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.385 2.975 -9.239 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.187 0.058 -7.275 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.266 1.149 -8.152 1.00 0.00 H new ATOM 159 N CYS A 12 3.124 -1.301 -4.178 1.00 0.00 N ATOM 160 CA CYS A 12 3.037 -2.805 -4.164 1.00 0.00 C ATOM 161 C CYS A 12 2.601 -3.420 -5.507 1.00 0.00 C ATOM 162 O CYS A 12 1.653 -2.989 -6.132 1.00 0.00 O ATOM 163 CB CYS A 12 2.046 -3.240 -3.103 1.00 0.00 C ATOM 164 SG CYS A 12 0.354 -2.616 -3.235 1.00 0.00 S ATOM 0 H CYS A 12 2.774 -0.843 -3.337 1.00 0.00 H new ATOM 0 HA CYS A 12 4.045 -3.163 -3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.004 -4.329 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.440 -2.941 -2.132 1.00 0.00 H new HETATM 169 N NH2 A 13 3.274 -4.432 -5.982 1.00 0.00 N TER 172 NH2 A 13