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+ -108:sc= 0.0979 (180deg=-0.633) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.048 -5.975 1.834 1.00 0.00 N ATOM 2 CA GLY A 1 -2.625 -5.613 2.090 1.00 0.00 C ATOM 3 C GLY A 1 -2.515 -4.174 2.608 1.00 0.00 C ATOM 4 O GLY A 1 -3.496 -3.456 2.670 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.372 -6.645 2.561 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.636 -5.118 1.867 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.131 -6.416 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.195 -6.301 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.047 -5.719 1.172 1.00 0.00 H new ATOM 10 N CYS A 2 -1.313 -3.797 2.965 1.00 0.00 N ATOM 11 CA CYS A 2 -1.074 -2.418 3.487 1.00 0.00 C ATOM 12 C CYS A 2 -1.214 -1.449 2.310 1.00 0.00 C ATOM 13 O CYS A 2 -2.070 -0.587 2.343 1.00 0.00 O ATOM 14 CB CYS A 2 0.338 -2.388 4.112 1.00 0.00 C ATOM 15 SG CYS A 2 0.788 -0.918 5.068 1.00 0.00 S ATOM 0 H CYS A 2 -0.483 -4.388 2.917 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.789 -2.126 4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.438 -3.257 4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.066 -2.505 3.309 1.00 0.00 H new ATOM 20 N CYS A 3 -0.382 -1.622 1.313 1.00 0.00 N ATOM 21 CA CYS A 3 -0.435 -0.736 0.101 1.00 0.00 C ATOM 22 C CYS A 3 -1.738 -0.914 -0.679 1.00 0.00 C ATOM 23 O CYS A 3 -2.058 -0.088 -1.513 1.00 0.00 O ATOM 24 CB CYS A 3 0.756 -1.050 -0.795 1.00 0.00 C ATOM 25 SG CYS A 3 0.640 -0.714 -2.567 1.00 0.00 S ATOM 0 H CYS A 3 0.338 -2.344 1.283 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.395 0.302 0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.611 -0.494 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.986 -2.109 -0.676 1.00 0.00 H new ATOM 30 N SER A 4 -2.455 -1.980 -0.390 1.00 0.00 N ATOM 31 CA SER A 4 -3.757 -2.238 -1.093 1.00 0.00 C ATOM 32 C SER A 4 -4.647 -1.002 -0.844 1.00 0.00 C ATOM 33 O SER A 4 -5.529 -0.676 -1.615 1.00 0.00 O ATOM 34 CB SER A 4 -4.407 -3.497 -0.500 1.00 0.00 C ATOM 35 OG SER A 4 -5.588 -3.684 -1.267 1.00 0.00 O ATOM 0 H SER A 4 -2.194 -2.682 0.303 1.00 0.00 H new ATOM 0 HA SER A 4 -3.617 -2.399 -2.162 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.744 -4.359 -0.576 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.637 -3.364 0.557 1.00 0.00 H new ATOM 0 HG SER A 4 -6.064 -4.479 -0.947 1.00 0.00 H new ATOM 41 N ASP A 5 -4.340 -0.372 0.262 1.00 0.00 N ATOM 42 CA ASP A 5 -5.029 0.857 0.740 1.00 0.00 C ATOM 43 C ASP A 5 -3.894 1.903 0.756 1.00 0.00 C ATOM 44 O ASP A 5 -2.784 1.566 1.122 1.00 0.00 O ATOM 45 CB ASP A 5 -5.572 0.605 2.152 1.00 0.00 C ATOM 46 CG ASP A 5 -6.460 -0.652 2.126 1.00 0.00 C ATOM 47 OD1 ASP A 5 -5.896 -1.716 2.336 1.00 0.00 O ATOM 48 OD2 ASP A 5 -7.645 -0.480 1.896 1.00 0.00 O ATOM 0 H ASP A 5 -3.595 -0.684 0.885 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.875 1.170 0.129 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.749 0.471 2.854 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.146 1.466 2.494 1.00 0.00 H new ATOM 53 N PRO A 6 -4.151 3.131 0.371 1.00 0.00 N ATOM 54 CA PRO A 6 -3.056 4.128 0.174 1.00 0.00 C ATOM 55 C PRO A 6 -2.357 4.525 1.479 1.00 0.00 C ATOM 56 O PRO A 6 -1.422 5.304 1.455 1.00 0.00 O ATOM 57 CB PRO A 6 -3.720 5.318 -0.521 1.00 0.00 C ATOM 58 CG PRO A 6 -5.243 5.142 -0.351 1.00 0.00 C ATOM 59 CD PRO A 6 -5.506 3.689 0.087 1.00 0.00 C ATOM 0 HA PRO A 6 -2.249 3.708 -0.426 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.388 6.258 -0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.450 5.349 -1.577 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.627 5.840 0.393 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.759 5.358 -1.287 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.144 3.650 0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.011 3.124 -0.696 1.00 0.00 H new ATOM 67 N ARG A 7 -2.826 3.981 2.576 1.00 0.00 N ATOM 68 CA ARG A 7 -2.223 4.282 3.913 1.00 0.00 C ATOM 69 C ARG A 7 -0.716 3.964 3.857 1.00 0.00 C ATOM 70 O ARG A 7 0.090 4.586 4.523 1.00 0.00 O ATOM 71 CB ARG A 7 -2.932 3.409 4.978 1.00 0.00 C ATOM 72 CG ARG A 7 -2.780 1.898 4.639 1.00 0.00 C ATOM 73 CD ARG A 7 -3.577 1.043 5.636 1.00 0.00 C ATOM 74 NE ARG A 7 -3.012 1.252 7.005 1.00 0.00 N ATOM 75 CZ ARG A 7 -3.485 0.611 8.045 1.00 0.00 C ATOM 76 NH1 ARG A 7 -4.473 -0.234 7.913 1.00 0.00 N ATOM 77 NH2 ARG A 7 -2.942 0.844 9.208 1.00 0.00 N ATOM 0 H ARG A 7 -3.612 3.332 2.602 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.350 5.333 4.175 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.508 3.611 5.962 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.989 3.672 5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.132 1.709 3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.727 1.616 4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.631 1.322 5.615 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.520 -0.010 5.360 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.241 1.908 7.132 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.883 -0.400 6.994 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.834 -0.728 8.729 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.173 1.509 9.288 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.287 0.361 10.038 1.00 0.00 H new ATOM 91 N CYS A 8 -0.415 2.985 3.040 1.00 0.00 N ATOM 92 CA CYS A 8 0.978 2.504 2.821 1.00 0.00 C ATOM 93 C CYS A 8 1.482 3.063 1.481 1.00 0.00 C ATOM 94 O CYS A 8 2.448 3.799 1.419 1.00 0.00 O ATOM 95 CB CYS A 8 0.937 0.993 2.786 1.00 0.00 C ATOM 96 SG CYS A 8 2.062 0.056 3.845 1.00 0.00 S ATOM 0 H CYS A 8 -1.113 2.480 2.494 1.00 0.00 H new ATOM 0 HA CYS A 8 1.650 2.835 3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.079 0.687 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.121 0.684 1.757 1.00 0.00 H new ATOM 101 N ALA A 9 0.772 2.665 0.453 1.00 0.00 N ATOM 102 CA ALA A 9 1.060 3.069 -0.956 1.00 0.00 C ATOM 103 C ALA A 9 2.523 2.851 -1.398 1.00 0.00 C ATOM 104 O ALA A 9 3.092 3.700 -2.060 1.00 0.00 O ATOM 105 CB ALA A 9 0.671 4.556 -1.113 1.00 0.00 C ATOM 0 H ALA A 9 -0.034 2.046 0.542 1.00 0.00 H new ATOM 0 HA ALA A 9 0.470 2.423 -1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.871 4.879 -2.135 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.390 4.680 -0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.257 5.160 -0.420 1.00 0.00 H new ATOM 111 N TRP A 10 3.102 1.729 -1.033 1.00 0.00 N ATOM 112 CA TRP A 10 4.524 1.471 -1.445 1.00 0.00 C ATOM 113 C TRP A 10 4.611 0.835 -2.835 1.00 0.00 C ATOM 114 O TRP A 10 5.412 -0.042 -3.099 1.00 0.00 O ATOM 115 CB TRP A 10 5.231 0.557 -0.398 1.00 0.00 C ATOM 116 CG TRP A 10 4.382 -0.605 0.110 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.467 -0.449 1.097 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.392 -1.910 -0.284 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.961 -1.645 1.265 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.447 -2.590 0.488 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.128 -2.609 -1.241 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.239 -3.954 0.305 1.00 0.00 C ATOM 123 CZ3 TRP A 10 4.920 -3.975 -1.423 1.00 0.00 C ATOM 124 CH2 TRP A 10 3.977 -4.647 -0.651 1.00 0.00 C ATOM 0 H TRP A 10 2.663 0.994 -0.479 1.00 0.00 H new ATOM 0 HA TRP A 10 5.031 2.435 -1.489 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.142 0.157 -0.842 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.533 1.168 0.453 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.212 0.457 1.626 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.235 -1.833 1.956 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.860 -2.091 -1.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.506 -4.474 0.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.492 -4.513 -2.165 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.818 -5.706 -0.793 1.00 0.00 H new ATOM 135 N ARG A 11 3.751 1.333 -3.686 1.00 0.00 N ATOM 136 CA ARG A 11 3.652 0.869 -5.104 1.00 0.00 C ATOM 137 C ARG A 11 3.594 -0.662 -5.222 1.00 0.00 C ATOM 138 O ARG A 11 3.980 -1.205 -6.240 1.00 0.00 O ATOM 139 CB ARG A 11 4.878 1.426 -5.887 1.00 0.00 C ATOM 140 CG ARG A 11 4.972 2.973 -5.773 1.00 0.00 C ATOM 141 CD ARG A 11 3.713 3.666 -6.349 1.00 0.00 C ATOM 142 NE ARG A 11 3.524 3.241 -7.774 1.00 0.00 N ATOM 143 CZ ARG A 11 4.234 3.748 -8.751 1.00 0.00 C ATOM 144 NH1 ARG A 11 5.144 4.657 -8.516 1.00 0.00 N ATOM 145 NH2 ARG A 11 4.002 3.319 -9.961 1.00 0.00 N ATOM 0 H ARG A 11 3.088 2.070 -3.446 1.00 0.00 H new ATOM 0 HA ARG A 11 2.720 1.244 -5.526 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.793 0.976 -5.501 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.801 1.142 -6.936 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.096 3.254 -4.727 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.856 3.324 -6.305 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.836 3.401 -5.759 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.821 4.749 -6.291 1.00 0.00 H new ATOM 0 HE ARG A 11 2.820 2.535 -7.990 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.308 4.980 -7.562 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.690 5.043 -9.286 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.286 2.610 -10.122 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.536 3.692 -10.746 1.00 0.00 H new ATOM 159 N CYS A 12 3.117 -1.306 -4.178 1.00 0.00 N ATOM 160 CA CYS A 12 3.010 -2.809 -4.183 1.00 0.00 C ATOM 161 C CYS A 12 2.566 -3.407 -5.531 1.00 0.00 C ATOM 162 O CYS A 12 1.612 -2.972 -6.143 1.00 0.00 O ATOM 163 CB CYS A 12 2.014 -3.241 -3.125 1.00 0.00 C ATOM 164 SG CYS A 12 0.333 -2.588 -3.246 1.00 0.00 S ATOM 0 H CYS A 12 2.796 -0.856 -3.320 1.00 0.00 H new ATOM 0 HA CYS A 12 4.015 -3.182 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.954 -4.329 -3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.415 -2.960 -2.151 1.00 0.00 H new HETATM 169 N NH2 A 13 3.240 -4.410 -6.026 1.00 0.00 N TER 172 NH2 A 13