USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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+ 135:sc= 0.0501 (180deg=0) USER MOD Single : A 4 SER OG : rot 121:sc= 0.065 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.782 5.344 -4.424 1.00 0.00 N ATOM 2 CA GLY A 1 3.354 3.934 -4.365 1.00 0.00 C ATOM 3 C GLY A 1 4.268 3.042 -5.163 1.00 0.00 C ATOM 4 O GLY A 1 4.864 3.483 -6.146 1.00 0.00 O ATOM 0 H1 GLY A 1 2.955 5.951 -4.593 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.228 5.609 -3.523 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.465 5.467 -5.198 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.336 3.602 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.336 3.846 -4.745 1.00 0.00 H new ATOM 10 N PHE A 2 4.393 1.795 -4.751 1.00 0.00 N ATOM 11 CA PHE A 2 5.257 0.857 -5.443 1.00 0.00 C ATOM 12 C PHE A 2 4.494 0.135 -6.538 1.00 0.00 C ATOM 13 O PHE A 2 3.311 -0.177 -6.387 1.00 0.00 O ATOM 14 CB PHE A 2 5.866 -0.143 -4.463 1.00 0.00 C ATOM 15 CG PHE A 2 6.759 0.500 -3.440 1.00 0.00 C ATOM 16 CD1 PHE A 2 6.280 0.816 -2.180 1.00 0.00 C ATOM 17 CD2 PHE A 2 8.075 0.797 -3.746 1.00 0.00 C ATOM 18 CE1 PHE A 2 7.100 1.416 -1.243 1.00 0.00 C ATOM 19 CE2 PHE A 2 8.901 1.394 -2.816 1.00 0.00 C ATOM 20 CZ PHE A 2 8.412 1.706 -1.562 1.00 0.00 C ATOM 0 H PHE A 2 3.908 1.408 -3.941 1.00 0.00 H new ATOM 0 HA PHE A 2 6.069 1.419 -5.904 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.064 -0.676 -3.952 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.438 -0.885 -5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.255 0.591 -1.927 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.461 0.558 -4.726 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.715 1.658 -0.263 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.927 1.617 -3.068 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.055 2.176 -0.832 1.00 0.00 H new ATOM 30 N ARG A 3 5.171 -0.120 -7.637 1.00 0.00 N ATOM 31 CA ARG A 3 4.572 -0.768 -8.791 1.00 0.00 C ATOM 32 C ARG A 3 5.480 -1.861 -9.309 1.00 0.00 C ATOM 33 O ARG A 3 6.701 -1.781 -9.167 1.00 0.00 O ATOM 34 CB ARG A 3 4.299 0.255 -9.883 1.00 0.00 C ATOM 35 CG ARG A 3 3.143 1.180 -9.562 1.00 0.00 C ATOM 36 CD ARG A 3 3.123 2.370 -10.486 1.00 0.00 C ATOM 37 NE ARG A 3 4.275 3.246 -10.261 1.00 0.00 N ATOM 38 CZ ARG A 3 4.414 4.462 -10.786 1.00 0.00 C ATOM 39 NH1 ARG A 3 3.496 4.942 -11.614 1.00 0.00 N ATOM 40 NH2 ARG A 3 5.481 5.188 -10.489 1.00 0.00 N ATOM 0 H ARG A 3 6.156 0.116 -7.759 1.00 0.00 H new ATOM 0 HA ARG A 3 3.626 -1.218 -8.489 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.197 0.850 -10.046 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.089 -0.267 -10.816 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.203 0.635 -9.647 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.222 1.520 -8.529 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.122 2.028 -11.521 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.202 2.933 -10.335 1.00 0.00 H new ATOM 0 HE ARG A 3 5.023 2.901 -9.660 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.679 4.379 -11.851 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.607 5.874 -12.014 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.193 4.815 -9.860 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.591 6.120 -10.889 1.00 0.00 H new ATOM 54 N SER A 4 4.896 -2.878 -9.907 1.00 0.00 N ATOM 55 CA SER A 4 5.653 -3.989 -10.413 1.00 0.00 C ATOM 56 C SER A 4 4.999 -4.588 -11.642 1.00 0.00 C ATOM 57 O SER A 4 4.081 -5.415 -11.543 1.00 0.00 O ATOM 58 CB SER A 4 5.847 -5.053 -9.329 1.00 0.00 C ATOM 59 OG SER A 4 4.637 -5.300 -8.621 1.00 0.00 O ATOM 0 H SER A 4 3.889 -2.952 -10.052 1.00 0.00 H new ATOM 0 HA SER A 4 6.634 -3.616 -10.707 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.199 -5.979 -9.784 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.619 -4.727 -8.631 1.00 0.00 H new ATOM 0 HG SER A 4 4.393 -6.245 -8.709 1.00 0.00 H new ATOM 65 N ALA A 5 5.460 -4.157 -12.789 1.00 0.00 N ATOM 66 CA ALA A 5 4.995 -4.666 -14.041 1.00 0.00 C ATOM 67 C ALA A 5 5.665 -5.979 -14.298 1.00 0.00 C ATOM 68 O ALA A 5 6.768 -6.049 -14.848 1.00 0.00 O ATOM 69 CB ALA A 5 5.275 -3.689 -15.172 1.00 0.00 C ATOM 0 H ALA A 5 6.176 -3.435 -12.874 1.00 0.00 H new ATOM 0 HA ALA A 5 3.915 -4.803 -13.996 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.910 -4.105 -16.111 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.768 -2.745 -14.971 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.349 -3.515 -15.245 1.00 0.00 H new ATOM 75 N CYS A 6 5.033 -7.003 -13.837 1.00 0.00 N ATOM 76 CA CYS A 6 5.540 -8.345 -13.986 1.00 0.00 C ATOM 77 C CYS A 6 5.315 -8.837 -15.410 1.00 0.00 C ATOM 78 O CYS A 6 4.471 -8.293 -16.132 1.00 0.00 O ATOM 79 CB CYS A 6 4.864 -9.278 -12.985 1.00 0.00 C ATOM 80 SG CYS A 6 3.126 -9.654 -13.338 1.00 0.00 S ATOM 0 H CYS A 6 4.144 -6.944 -13.341 1.00 0.00 H new ATOM 0 HA CYS A 6 6.612 -8.341 -13.786 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.422 -10.214 -12.949 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.929 -8.830 -11.993 1.00 0.00 H new ATOM 85 N PRO A 7 6.059 -9.868 -15.852 1.00 0.00 N ATOM 86 CA PRO A 7 7.050 -10.595 -15.024 1.00 0.00 C ATOM 87 C PRO A 7 8.258 -9.727 -14.632 1.00 0.00 C ATOM 88 O PRO A 7 8.526 -8.705 -15.267 1.00 0.00 O ATOM 89 CB PRO A 7 7.509 -11.746 -15.943 1.00 0.00 C ATOM 90 CG PRO A 7 6.512 -11.789 -17.054 1.00 0.00 C ATOM 91 CD PRO A 7 6.007 -10.392 -17.212 1.00 0.00 C ATOM 0 HA PRO A 7 6.615 -10.919 -14.079 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.514 -11.567 -16.324 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.537 -12.693 -15.403 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.972 -12.144 -17.976 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.697 -12.474 -16.820 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.631 -9.812 -17.892 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.994 -10.372 -17.614 1.00 0.00 H new ATOM 99 N PRO A 8 9.001 -10.124 -13.574 1.00 0.00 N ATOM 100 CA PRO A 8 8.698 -11.284 -12.754 1.00 0.00 C ATOM 101 C PRO A 8 8.320 -10.923 -11.298 1.00 0.00 C ATOM 102 O PRO A 8 8.808 -11.553 -10.364 1.00 0.00 O ATOM 103 CB PRO A 8 10.068 -11.946 -12.745 1.00 0.00 C ATOM 104 CG PRO A 8 11.040 -10.779 -12.693 1.00 0.00 C ATOM 105 CD PRO A 8 10.270 -9.546 -13.159 1.00 0.00 C ATOM 0 HA PRO A 8 7.855 -11.866 -13.127 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.188 -12.604 -11.884 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.223 -12.555 -13.636 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.421 -10.638 -11.682 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.901 -10.963 -13.336 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.144 -8.816 -12.359 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.774 -9.036 -13.980 1.00 0.00 H new ATOM 113 N PHE A 9 7.442 -9.942 -11.101 1.00 0.00 N ATOM 114 CA PHE A 9 7.050 -9.564 -9.735 1.00 0.00 C ATOM 115 C PHE A 9 5.543 -9.293 -9.598 1.00 0.00 C ATOM 116 O PHE A 9 5.098 -8.147 -9.706 1.00 0.00 O ATOM 117 CB PHE A 9 7.848 -8.340 -9.242 1.00 0.00 C ATOM 118 CG PHE A 9 9.335 -8.560 -9.149 1.00 0.00 C ATOM 119 CD1 PHE A 9 9.861 -9.458 -8.236 1.00 0.00 C ATOM 120 CD2 PHE A 9 10.204 -7.861 -9.969 1.00 0.00 C ATOM 121 CE1 PHE A 9 11.224 -9.657 -8.146 1.00 0.00 C ATOM 122 CE2 PHE A 9 11.567 -8.056 -9.884 1.00 0.00 C ATOM 123 CZ PHE A 9 12.079 -8.955 -8.971 1.00 0.00 C ATOM 0 H PHE A 9 6.996 -9.404 -11.844 1.00 0.00 H new ATOM 0 HA PHE A 9 7.287 -10.424 -9.108 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.659 -7.504 -9.915 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.474 -8.050 -8.260 1.00 0.00 H new ATOM 0 HD1 PHE A 9 9.197 -10.009 -7.587 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.810 -7.154 -10.684 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.621 -10.362 -7.430 1.00 0.00 H new ATOM 0 HE2 PHE A 9 12.233 -7.505 -10.532 1.00 0.00 H new ATOM 0 HZ PHE A 9 13.146 -9.109 -8.902 1.00 0.00 H new ATOM 133 N CYS A 10 4.762 -10.352 -9.411 1.00 0.00 N ATOM 134 CA CYS A 10 3.325 -10.221 -9.146 1.00 0.00 C ATOM 135 C CYS A 10 2.754 -11.509 -8.567 1.00 0.00 C ATOM 136 O CYS A 10 2.597 -12.507 -9.274 1.00 0.00 O ATOM 137 CB CYS A 10 2.532 -9.771 -10.388 1.00 0.00 C ATOM 138 SG CYS A 10 2.616 -10.889 -11.823 1.00 0.00 S ATOM 0 H CYS A 10 5.097 -11.315 -9.437 1.00 0.00 H new ATOM 0 HA CYS A 10 3.215 -9.432 -8.402 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.486 -9.650 -10.105 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.895 -8.790 -10.693 1.00 0.00 H new HETATM 143 N NH2 A 11 2.469 -11.500 -7.281 1.00 0.00 N TER 146 NH2 A 11