USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -105:sc= 0.00704 USER MOD Single : A 8 GLN : amide:sc= -0.0749 K(o=-0.075,f=-0.8) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.019 1.091 0.701 1.00 20.32 N ATOM 2 CA GLY A 1 9.597 0.186 -0.274 1.00 44.44 C ATOM 3 C GLY A 1 8.544 -0.555 -1.074 1.00 60.14 C ATOM 4 O GLY A 1 8.239 -0.184 -2.208 1.00 74.24 O ATOM 0 H1 GLY A 1 9.780 1.573 1.221 1.00 20.32 H new ATOM 0 H2 GLY A 1 8.432 1.797 0.214 1.00 20.32 H new ATOM 0 HA2 GLY A 1 10.236 0.750 -0.954 1.00 44.44 H new ATOM 0 HA3 GLY A 1 10.234 -0.535 0.238 1.00 44.44 H new ATOM 8 N ARG A 2 7.987 -1.608 -0.482 1.00 0.34 N ATOM 9 CA ARG A 2 6.964 -2.406 -1.148 1.00 34.14 C ATOM 10 C ARG A 2 5.568 -1.878 -0.825 1.00 43.51 C ATOM 11 O ARG A 2 5.355 -1.182 0.168 1.00 52.11 O ATOM 12 CB ARG A 2 7.076 -3.871 -0.727 1.00 72.14 C ATOM 13 CG ARG A 2 8.134 -4.646 -1.496 1.00 73.42 C ATOM 14 CD ARG A 2 7.590 -5.175 -2.814 1.00 74.42 C ATOM 15 NE ARG A 2 8.622 -5.837 -3.606 1.00 44.43 N ATOM 16 CZ ARG A 2 9.016 -7.089 -3.401 1.00 53.41 C ATOM 17 NH1 ARG A 2 8.465 -7.811 -2.434 1.00 50.20 N ATOM 18 NH2 ARG A 2 9.961 -7.622 -4.164 1.00 51.33 N ATOM 0 H ARG A 2 8.227 -1.928 0.456 1.00 0.34 H new ATOM 0 HA ARG A 2 7.123 -2.331 -2.224 1.00 34.14 H new ATOM 0 HB2 ARG A 2 7.305 -3.918 0.338 1.00 72.14 H new ATOM 0 HB3 ARG A 2 6.110 -4.355 -0.867 1.00 72.14 H new ATOM 0 HG2 ARG A 2 8.991 -4.001 -1.688 1.00 73.42 H new ATOM 0 HG3 ARG A 2 8.491 -5.478 -0.888 1.00 73.42 H new ATOM 0 HD2 ARG A 2 6.779 -5.876 -2.616 1.00 74.42 H new ATOM 0 HD3 ARG A 2 7.166 -4.351 -3.388 1.00 74.42 H new ATOM 0 HE ARG A 2 9.065 -5.309 -4.358 1.00 44.43 H new ATOM 0 HH11 ARG A 2 7.737 -7.405 -1.846 1.00 50.20 H new ATOM 0 HH12 ARG A 2 8.769 -8.772 -2.279 1.00 50.20 H new ATOM 0 HH21 ARG A 2 10.386 -7.070 -4.909 1.00 51.33 H new ATOM 0 HH22 ARG A 2 10.263 -8.583 -4.005 1.00 51.33 H new ATOM 32 N PRO A 3 4.595 -2.216 -1.684 1.00 11.25 N ATOM 33 CA PRO A 3 3.204 -1.787 -1.513 1.00 34.52 C ATOM 34 C PRO A 3 2.530 -2.470 -0.328 1.00 34.43 C ATOM 35 O PRO A 3 3.013 -3.485 0.175 1.00 0.11 O ATOM 36 CB PRO A 3 2.538 -2.209 -2.824 1.00 73.54 C ATOM 37 CG PRO A 3 3.370 -3.339 -3.324 1.00 55.44 C ATOM 38 CD PRO A 3 4.778 -3.042 -2.890 1.00 10.05 C ATOM 0 HA PRO A 3 3.129 -0.719 -1.307 1.00 34.52 H new ATOM 0 HB2 PRO A 3 1.506 -2.519 -2.662 1.00 73.54 H new ATOM 0 HB3 PRO A 3 2.516 -1.387 -3.539 1.00 73.54 H new ATOM 0 HG2 PRO A 3 3.027 -4.288 -2.912 1.00 55.44 H new ATOM 0 HG3 PRO A 3 3.305 -3.421 -4.409 1.00 55.44 H new ATOM 0 HD2 PRO A 3 5.332 -3.955 -2.672 1.00 10.05 H new ATOM 0 HD3 PRO A 3 5.333 -2.509 -3.662 1.00 10.05 H new ATOM 46 N CYS A 4 1.409 -1.906 0.115 1.00 64.34 N ATOM 47 CA CYS A 4 0.668 -2.461 1.242 1.00 5.31 C ATOM 48 C CYS A 4 -0.706 -2.953 0.798 1.00 10.52 C ATOM 49 O CYS A 4 -1.351 -2.341 -0.055 1.00 60.41 O ATOM 50 CB CYS A 4 0.515 -1.411 2.344 1.00 54.15 C ATOM 51 SG CYS A 4 -0.661 -0.079 1.945 1.00 54.41 S ATOM 0 H CYS A 4 0.995 -1.066 -0.289 1.00 64.34 H new ATOM 0 HA CYS A 4 1.229 -3.309 1.633 1.00 5.31 H new ATOM 0 HB2 CYS A 4 0.190 -1.906 3.259 1.00 54.15 H new ATOM 0 HB3 CYS A 4 1.491 -0.970 2.549 1.00 54.15 H new ATOM 56 N TYR A 5 -1.148 -4.061 1.382 1.00 13.22 N ATOM 57 CA TYR A 5 -2.445 -4.636 1.046 1.00 71.02 C ATOM 58 C TYR A 5 -3.544 -4.061 1.934 1.00 32.44 C ATOM 59 O TYR A 5 -3.632 -4.380 3.120 1.00 34.32 O ATOM 60 CB TYR A 5 -2.403 -6.159 1.190 1.00 33.12 C ATOM 61 CG TYR A 5 -1.285 -6.810 0.409 1.00 30.22 C ATOM 62 CD1 TYR A 5 -1.405 -7.037 -0.956 1.00 24.21 C ATOM 63 CD2 TYR A 5 -0.108 -7.200 1.037 1.00 50.23 C ATOM 64 CE1 TYR A 5 -0.385 -7.632 -1.674 1.00 72.32 C ATOM 65 CE2 TYR A 5 0.916 -7.795 0.327 1.00 64.32 C ATOM 66 CZ TYR A 5 0.773 -8.010 -1.028 1.00 23.14 C ATOM 67 OH TYR A 5 1.792 -8.603 -1.738 1.00 72.41 O ATOM 0 H TYR A 5 -0.628 -4.579 2.090 1.00 13.22 H new ATOM 0 HA TYR A 5 -2.670 -4.380 0.010 1.00 71.02 H new ATOM 0 HB2 TYR A 5 -2.294 -6.413 2.244 1.00 33.12 H new ATOM 0 HB3 TYR A 5 -3.355 -6.573 0.859 1.00 33.12 H new ATOM 0 HD1 TYR A 5 -2.311 -6.743 -1.465 1.00 24.21 H new ATOM 0 HD2 TYR A 5 0.008 -7.035 2.098 1.00 50.23 H new ATOM 0 HE1 TYR A 5 -0.494 -7.800 -2.735 1.00 72.32 H new ATOM 0 HE2 TYR A 5 1.825 -8.091 0.830 1.00 64.32 H new ATOM 0 HH TYR A 5 2.536 -8.806 -1.134 1.00 72.41 H new ATOM 77 N THR A 6 -4.382 -3.209 1.351 1.00 64.01 N ATOM 78 CA THR A 6 -5.475 -2.587 2.088 1.00 4.31 C ATOM 79 C THR A 6 -6.525 -2.021 1.139 1.00 1.14 C ATOM 80 O THR A 6 -6.298 -1.922 -0.067 1.00 0.33 O ATOM 81 CB THR A 6 -4.965 -1.458 3.004 1.00 51.32 C ATOM 82 OG1 THR A 6 -3.794 -0.859 2.436 1.00 75.30 O ATOM 83 CG2 THR A 6 -4.646 -1.991 4.392 1.00 34.14 C ATOM 0 H THR A 6 -4.324 -2.934 0.370 1.00 64.01 H new ATOM 0 HA THR A 6 -5.926 -3.366 2.702 1.00 4.31 H new ATOM 0 HB THR A 6 -5.750 -0.707 3.092 1.00 51.32 H new ATOM 0 HG1 THR A 6 -3.002 -1.155 2.931 1.00 75.30 H new ATOM 0 HG21 THR A 6 -4.288 -1.176 5.021 1.00 34.14 H new ATOM 0 HG22 THR A 6 -5.546 -2.421 4.832 1.00 34.14 H new ATOM 0 HG23 THR A 6 -3.876 -2.759 4.319 1.00 34.14 H new ATOM 91 N LEU A 7 -7.676 -1.649 1.690 1.00 63.42 N ATOM 92 CA LEU A 7 -8.761 -1.091 0.893 1.00 12.41 C ATOM 93 C LEU A 7 -8.432 0.328 0.440 1.00 71.52 C ATOM 94 O LEU A 7 -8.787 0.735 -0.665 1.00 33.13 O ATOM 95 CB LEU A 7 -10.064 -1.093 1.696 1.00 64.24 C ATOM 96 CG LEU A 7 -11.257 -0.399 1.039 1.00 34.13 C ATOM 97 CD1 LEU A 7 -11.822 -1.255 -0.083 1.00 41.02 C ATOM 98 CD2 LEU A 7 -12.332 -0.096 2.073 1.00 52.13 C ATOM 0 H LEU A 7 -7.881 -1.724 2.686 1.00 63.42 H new ATOM 0 HA LEU A 7 -8.885 -1.715 0.008 1.00 12.41 H new ATOM 0 HB2 LEU A 7 -10.339 -2.127 1.902 1.00 64.24 H new ATOM 0 HB3 LEU A 7 -9.876 -0.616 2.658 1.00 64.24 H new ATOM 0 HG LEU A 7 -10.914 0.543 0.612 1.00 34.13 H new ATOM 0 HD11 LEU A 7 -12.670 -0.744 -0.538 1.00 41.02 H new ATOM 0 HD12 LEU A 7 -11.052 -1.422 -0.836 1.00 41.02 H new ATOM 0 HD13 LEU A 7 -12.149 -2.213 0.320 1.00 41.02 H new ATOM 0 HD21 LEU A 7 -13.174 0.398 1.588 1.00 52.13 H new ATOM 0 HD22 LEU A 7 -12.671 -1.026 2.529 1.00 52.13 H new ATOM 0 HD23 LEU A 7 -11.922 0.558 2.843 1.00 52.13 H new ATOM 110 N GLN A 8 -7.748 1.074 1.302 1.00 33.41 N ATOM 111 CA GLN A 8 -7.369 2.447 0.990 1.00 72.11 C ATOM 112 C GLN A 8 -6.151 2.481 0.072 1.00 52.23 C ATOM 113 O GLN A 8 -5.940 3.447 -0.660 1.00 52.23 O ATOM 114 CB GLN A 8 -7.075 3.223 2.276 1.00 44.54 C ATOM 115 CG GLN A 8 -8.324 3.634 3.038 1.00 41.41 C ATOM 116 CD GLN A 8 -8.047 3.925 4.498 1.00 35.53 C ATOM 117 OE1 GLN A 8 -7.264 3.228 5.146 1.00 50.41 O ATOM 118 NE2 GLN A 8 -8.689 4.959 5.029 1.00 11.13 N ATOM 0 H GLN A 8 -7.445 0.751 2.221 1.00 33.41 H new ATOM 0 HA GLN A 8 -8.204 2.919 0.473 1.00 72.11 H new ATOM 0 HB2 GLN A 8 -6.449 2.611 2.925 1.00 44.54 H new ATOM 0 HB3 GLN A 8 -6.500 4.116 2.028 1.00 44.54 H new ATOM 0 HG2 GLN A 8 -8.755 4.519 2.571 1.00 41.41 H new ATOM 0 HG3 GLN A 8 -9.068 2.840 2.964 1.00 41.41 H new ATOM 0 HE21 GLN A 8 -9.329 5.510 4.457 1.00 11.13 H new ATOM 0 HE22 GLN A 8 -8.542 5.202 6.009 1.00 11.13 H new ATOM 127 N SER A 9 -5.353 1.419 0.117 1.00 74.23 N ATOM 128 CA SER A 9 -4.153 1.328 -0.707 1.00 15.35 C ATOM 129 C SER A 9 -3.147 2.408 -0.322 1.00 72.52 C ATOM 130 O SER A 9 -2.883 3.332 -1.092 1.00 73.14 O ATOM 131 CB SER A 9 -4.517 1.458 -2.188 1.00 24.42 C ATOM 132 OG SER A 9 -3.517 0.881 -3.010 1.00 70.30 O ATOM 0 H SER A 9 -5.516 0.609 0.715 1.00 74.23 H new ATOM 0 HA SER A 9 -3.696 0.353 -0.536 1.00 15.35 H new ATOM 0 HB2 SER A 9 -5.473 0.969 -2.375 1.00 24.42 H new ATOM 0 HB3 SER A 9 -4.641 2.510 -2.445 1.00 24.42 H new ATOM 0 HG SER A 9 -3.773 0.975 -3.951 1.00 70.30 H new ATOM 138 N CYS A 10 -2.587 2.285 0.877 1.00 33.12 N ATOM 139 CA CYS A 10 -1.610 3.248 1.368 1.00 24.44 C ATOM 140 C CYS A 10 -0.358 3.246 0.495 1.00 71.31 C ATOM 141 O CYS A 10 -0.017 2.234 -0.118 1.00 53.32 O ATOM 142 CB CYS A 10 -1.234 2.933 2.818 1.00 3.32 C ATOM 143 SG CYS A 10 -0.051 1.560 2.997 1.00 21.20 S ATOM 0 H CYS A 10 -2.794 1.526 1.527 1.00 33.12 H new ATOM 0 HA CYS A 10 -2.061 4.239 1.324 1.00 24.44 H new ATOM 0 HB2 CYS A 10 -0.809 3.827 3.274 1.00 3.32 H new ATOM 0 HB3 CYS A 10 -2.141 2.692 3.373 1.00 3.32 H new ATOM 148 N PHE A 11 0.324 4.386 0.444 1.00 72.43 N ATOM 149 CA PHE A 11 1.537 4.517 -0.354 1.00 50.14 C ATOM 150 C PHE A 11 2.523 3.397 -0.032 1.00 62.34 C ATOM 151 O PHE A 11 2.499 2.806 1.048 1.00 32.43 O ATOM 152 CB PHE A 11 2.193 5.876 -0.105 1.00 4.22 C ATOM 153 CG PHE A 11 1.635 6.976 -0.961 1.00 32.35 C ATOM 154 CD1 PHE A 11 0.367 7.482 -0.722 1.00 14.30 C ATOM 155 CD2 PHE A 11 2.377 7.506 -2.004 1.00 13.23 C ATOM 156 CE1 PHE A 11 -0.150 8.495 -1.507 1.00 15.23 C ATOM 157 CE2 PHE A 11 1.865 8.519 -2.793 1.00 71.42 C ATOM 158 CZ PHE A 11 0.600 9.014 -2.544 1.00 13.41 C ATOM 0 H PHE A 11 0.057 5.232 0.946 1.00 72.43 H new ATOM 0 HA PHE A 11 1.260 4.443 -1.406 1.00 50.14 H new ATOM 0 HB2 PHE A 11 2.068 6.144 0.944 1.00 4.22 H new ATOM 0 HB3 PHE A 11 3.264 5.792 -0.287 1.00 4.22 H new ATOM 0 HD1 PHE A 11 -0.224 7.080 0.087 1.00 14.30 H new ATOM 0 HD2 PHE A 11 3.367 7.123 -2.203 1.00 13.23 H new ATOM 0 HE1 PHE A 11 -1.139 8.880 -1.310 1.00 15.23 H new ATOM 0 HE2 PHE A 11 2.454 8.923 -3.603 1.00 71.42 H new ATOM 0 HZ PHE A 11 0.198 9.805 -3.159 1.00 13.41 H new ATOM 168 N PRO A 12 3.411 3.097 -0.990 1.00 4.34 N ATOM 169 CA PRO A 12 4.422 2.047 -0.834 1.00 23.44 C ATOM 170 C PRO A 12 5.497 2.424 0.180 1.00 62.31 C ATOM 171 O PRO A 12 5.909 3.582 0.261 1.00 63.34 O ATOM 172 CB PRO A 12 5.028 1.925 -2.234 1.00 53.41 C ATOM 173 CG PRO A 12 4.799 3.255 -2.863 1.00 3.43 C ATOM 174 CD PRO A 12 3.498 3.761 -2.302 1.00 53.32 C ATOM 0 HA PRO A 12 3.990 1.119 -0.460 1.00 23.44 H new ATOM 0 HB2 PRO A 12 6.091 1.688 -2.186 1.00 53.41 H new ATOM 0 HB3 PRO A 12 4.549 1.129 -2.805 1.00 53.41 H new ATOM 0 HG2 PRO A 12 5.615 3.940 -2.634 1.00 3.43 H new ATOM 0 HG3 PRO A 12 4.749 3.170 -3.949 1.00 3.43 H new ATOM 0 HD2 PRO A 12 3.498 4.847 -2.204 1.00 53.32 H new ATOM 0 HD3 PRO A 12 2.655 3.499 -2.942 1.00 53.32 H new ATOM 182 N ASP A 13 5.946 1.441 0.953 1.00 43.11 N ATOM 183 CA ASP A 13 6.975 1.670 1.961 1.00 43.14 C ATOM 184 C ASP A 13 8.186 0.775 1.715 1.00 43.21 C ATOM 185 O ASP A 13 8.235 -0.362 2.184 1.00 42.24 O ATOM 186 CB ASP A 13 6.413 1.415 3.360 1.00 2.11 C ATOM 187 CG ASP A 13 7.109 2.243 4.423 1.00 15.12 C ATOM 188 OD1 ASP A 13 8.226 2.734 4.156 1.00 74.33 O ATOM 189 OD2 ASP A 13 6.534 2.400 5.520 1.00 23.44 O ATOM 0 H ASP A 13 5.614 0.478 0.901 1.00 43.11 H new ATOM 0 HA ASP A 13 7.294 2.710 1.889 1.00 43.14 H new ATOM 0 HB2 ASP A 13 5.347 1.642 3.367 1.00 2.11 H new ATOM 0 HB3 ASP A 13 6.516 0.357 3.602 1.00 2.11 H new