USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.587 (180deg=-0.587) USER MOD Single : A 4 THR OG1 : rot -76:sc= 1.49 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.990 0.602 0.372 1.00 43.25 N ATOM 2 CA GLY A 1 1.848 -0.288 -0.389 1.00 52.11 C ATOM 3 C GLY A 1 3.260 0.246 -0.528 1.00 73.21 C ATOM 4 O GLY A 1 4.218 -0.524 -0.595 1.00 72.44 O ATOM 0 H2 GLY A 1 0.036 0.192 0.438 1.00 43.25 H new ATOM 0 HA2 GLY A 1 1.878 -1.263 0.098 1.00 52.11 H new ATOM 0 HA3 GLY A 1 1.421 -0.440 -1.380 1.00 52.11 H new ATOM 8 N ARG A 2 3.389 1.568 -0.573 1.00 22.20 N ATOM 9 CA ARG A 2 4.694 2.203 -0.708 1.00 42.51 C ATOM 10 C ARG A 2 5.664 1.683 0.348 1.00 5.04 C ATOM 11 O ARG A 2 5.256 1.285 1.440 1.00 50.13 O ATOM 12 CB ARG A 2 4.560 3.723 -0.588 1.00 60.35 C ATOM 13 CG ARG A 2 4.810 4.461 -1.894 1.00 34.25 C ATOM 14 CD ARG A 2 4.232 5.867 -1.857 1.00 42.13 C ATOM 15 NE ARG A 2 5.195 6.866 -2.315 1.00 33.15 N ATOM 16 CZ ARG A 2 6.196 7.318 -1.567 1.00 74.04 C ATOM 17 NH1 ARG A 2 6.365 6.863 -0.334 1.00 33.53 N ATOM 18 NH2 ARG A 2 7.030 8.227 -2.054 1.00 43.42 N ATOM 0 H ARG A 2 2.606 2.220 -0.518 1.00 22.20 H new ATOM 0 HA ARG A 2 5.090 1.956 -1.693 1.00 42.51 H new ATOM 0 HB2 ARG A 2 3.559 3.964 -0.230 1.00 60.35 H new ATOM 0 HB3 ARG A 2 5.263 4.083 0.163 1.00 60.35 H new ATOM 0 HG2 ARG A 2 5.882 4.512 -2.085 1.00 34.25 H new ATOM 0 HG3 ARG A 2 4.365 3.905 -2.719 1.00 34.25 H new ATOM 0 HD2 ARG A 2 3.340 5.909 -2.483 1.00 42.13 H new ATOM 0 HD3 ARG A 2 3.919 6.104 -0.840 1.00 42.13 H new ATOM 0 HE ARG A 2 5.093 7.236 -3.260 1.00 33.15 H new ATOM 0 HH11 ARG A 2 5.726 6.164 0.044 1.00 33.53 H new ATOM 0 HH12 ARG A 2 7.134 7.212 0.237 1.00 33.53 H new ATOM 0 HH21 ARG A 2 6.903 8.579 -3.003 1.00 43.42 H new ATOM 0 HH22 ARG A 2 7.798 8.574 -1.480 1.00 43.42 H new ATOM 32 N CYS A 3 6.951 1.688 0.016 1.00 1.44 N ATOM 33 CA CYS A 3 7.980 1.216 0.935 1.00 43.42 C ATOM 34 C CYS A 3 9.131 2.215 1.022 1.00 12.12 C ATOM 35 O CYS A 3 9.218 3.151 0.226 1.00 24.40 O ATOM 36 CB CYS A 3 8.508 -0.148 0.486 1.00 54.35 C ATOM 37 SG CYS A 3 8.811 -1.314 1.851 1.00 33.35 S ATOM 0 H CYS A 3 7.306 2.014 -0.883 1.00 1.44 H new ATOM 0 HA CYS A 3 7.531 1.117 1.923 1.00 43.42 H new ATOM 0 HB2 CYS A 3 7.792 -0.593 -0.205 1.00 54.35 H new ATOM 0 HB3 CYS A 3 9.437 -0.002 -0.066 1.00 54.35 H new ATOM 42 N THR A 4 10.013 2.010 1.996 1.00 72.24 N ATOM 43 CA THR A 4 11.157 2.891 2.188 1.00 3.34 C ATOM 44 C THR A 4 12.375 2.388 1.421 1.00 35.23 C ATOM 45 O THR A 4 12.683 1.197 1.442 1.00 74.50 O ATOM 46 CB THR A 4 11.522 3.021 3.679 1.00 32.44 C ATOM 47 OG1 THR A 4 11.801 1.728 4.229 1.00 4.43 O ATOM 48 CG2 THR A 4 10.391 3.675 4.458 1.00 34.23 C ATOM 0 H THR A 4 9.956 1.241 2.664 1.00 72.24 H new ATOM 0 HA THR A 4 10.869 3.870 1.805 1.00 3.34 H new ATOM 0 HB THR A 4 12.409 3.650 3.760 1.00 32.44 H new ATOM 0 HG1 THR A 4 10.961 1.244 4.369 1.00 4.43 H new ATOM 0 HG21 THR A 4 10.672 3.756 5.508 1.00 34.23 H new ATOM 0 HG22 THR A 4 10.200 4.670 4.056 1.00 34.23 H new ATOM 0 HG23 THR A 4 9.490 3.068 4.369 1.00 34.23 H new ATOM 56 N GLN A 5 13.063 3.303 0.746 1.00 33.30 N ATOM 57 CA GLN A 5 14.247 2.950 -0.028 1.00 31.31 C ATOM 58 C GLN A 5 15.440 2.695 0.888 1.00 52.43 C ATOM 59 O GLN A 5 16.208 1.757 0.677 1.00 54.13 O ATOM 60 CB GLN A 5 14.581 4.062 -1.024 1.00 23.42 C ATOM 61 CG GLN A 5 13.412 4.455 -1.912 1.00 13.15 C ATOM 62 CD GLN A 5 13.740 5.618 -2.828 1.00 32.53 C ATOM 63 OE1 GLN A 5 13.578 6.780 -2.457 1.00 11.44 O ATOM 64 NE2 GLN A 5 14.204 5.309 -4.033 1.00 22.01 N ATOM 0 H GLN A 5 12.821 4.294 0.719 1.00 33.30 H new ATOM 0 HA GLN A 5 14.032 2.033 -0.577 1.00 31.31 H new ATOM 0 HB2 GLN A 5 14.921 4.940 -0.475 1.00 23.42 H new ATOM 0 HB3 GLN A 5 15.411 3.738 -1.652 1.00 23.42 H new ATOM 0 HG2 GLN A 5 13.113 3.597 -2.514 1.00 13.15 H new ATOM 0 HG3 GLN A 5 12.559 4.719 -1.287 1.00 13.15 H new ATOM 0 HE21 GLN A 5 14.323 4.331 -4.299 1.00 22.01 H new ATOM 0 HE22 GLN A 5 14.442 6.049 -4.693 1.00 22.01 H new ATOM 73 N ALA A 6 15.589 3.538 1.905 1.00 71.32 N ATOM 74 CA ALA A 6 16.687 3.403 2.854 1.00 62.04 C ATOM 75 C ALA A 6 16.240 2.662 4.109 1.00 3.12 C ATOM 76 O ALA A 6 15.062 2.342 4.266 1.00 11.30 O ATOM 77 CB ALA A 6 17.243 4.772 3.216 1.00 54.40 C ATOM 0 H ALA A 6 14.963 4.321 2.092 1.00 71.32 H new ATOM 0 HA ALA A 6 17.475 2.817 2.380 1.00 62.04 H new ATOM 0 HB1 ALA A 6 18.062 4.656 3.925 1.00 54.40 H new ATOM 0 HB2 ALA A 6 17.610 5.265 2.316 1.00 54.40 H new ATOM 0 HB3 ALA A 6 16.456 5.377 3.666 1.00 54.40 H new ATOM 83 N TRP A 7 17.188 2.392 5.000 1.00 72.14 N ATOM 84 CA TRP A 7 16.891 1.687 6.242 1.00 52.33 C ATOM 85 C TRP A 7 16.438 2.660 7.324 1.00 14.44 C ATOM 86 O TRP A 7 16.670 3.867 7.245 1.00 73.12 O ATOM 87 CB TRP A 7 18.120 0.911 6.718 1.00 15.01 C ATOM 88 CG TRP A 7 18.081 -0.543 6.356 1.00 51.22 C ATOM 89 CD1 TRP A 7 17.504 -1.096 5.249 1.00 70.53 C ATOM 90 CD2 TRP A 7 18.641 -1.628 7.104 1.00 15.41 C ATOM 91 NE1 TRP A 7 17.671 -2.460 5.264 1.00 63.34 N ATOM 92 CE2 TRP A 7 18.366 -2.811 6.391 1.00 41.12 C ATOM 93 CE3 TRP A 7 19.348 -1.714 8.306 1.00 64.43 C ATOM 94 CZ2 TRP A 7 18.774 -4.063 6.842 1.00 23.30 C ATOM 95 CZ3 TRP A 7 19.753 -2.958 8.752 1.00 34.13 C ATOM 96 CH2 TRP A 7 19.466 -4.119 8.022 1.00 54.23 C ATOM 0 H TRP A 7 18.168 2.650 4.886 1.00 72.14 H new ATOM 0 HA TRP A 7 16.080 0.985 6.048 1.00 52.33 H new ATOM 0 HB2 TRP A 7 19.014 1.361 6.288 1.00 15.01 H new ATOM 0 HB3 TRP A 7 18.204 1.006 7.801 1.00 15.01 H new ATOM 0 HD1 TRP A 7 16.992 -0.543 4.476 1.00 70.53 H new ATOM 0 HE1 TRP A 7 17.332 -3.106 4.551 1.00 63.34 H new ATOM 0 HE3 TRP A 7 19.574 -0.825 8.876 1.00 64.43 H new ATOM 0 HZ2 TRP A 7 18.552 -4.959 6.281 1.00 23.30 H new ATOM 0 HZ3 TRP A 7 20.300 -3.037 9.680 1.00 34.13 H new ATOM 0 HH2 TRP A 7 19.797 -5.076 8.397 1.00 54.23 H new ATOM 107 N PRO A 8 15.776 2.127 8.362 1.00 74.22 N ATOM 108 CA PRO A 8 15.493 0.692 8.467 1.00 11.31 C ATOM 109 C PRO A 8 14.462 0.228 7.444 1.00 31.01 C ATOM 110 O PRO A 8 13.791 1.031 6.795 1.00 62.43 O ATOM 111 CB PRO A 8 14.942 0.543 9.887 1.00 20.44 C ATOM 112 CG PRO A 8 14.380 1.882 10.219 1.00 44.00 C ATOM 113 CD PRO A 8 15.252 2.883 9.512 1.00 55.04 C ATOM 0 HA PRO A 8 16.378 0.086 8.272 1.00 11.31 H new ATOM 0 HB2 PRO A 8 14.176 -0.231 9.935 1.00 20.44 H new ATOM 0 HB3 PRO A 8 15.727 0.258 10.588 1.00 20.44 H new ATOM 0 HG2 PRO A 8 13.345 1.964 9.888 1.00 44.00 H new ATOM 0 HG3 PRO A 8 14.385 2.051 11.296 1.00 44.00 H new ATOM 0 HD2 PRO A 8 14.684 3.757 9.193 1.00 55.04 H new ATOM 0 HD3 PRO A 8 16.055 3.242 10.156 1.00 55.04 H new ATOM 121 N PRO A 9 14.330 -1.099 7.296 1.00 41.43 N ATOM 122 CA PRO A 9 13.381 -1.699 6.353 1.00 23.35 C ATOM 123 C PRO A 9 11.932 -1.505 6.787 1.00 63.21 C ATOM 124 O PRO A 9 11.352 -2.366 7.450 1.00 45.04 O ATOM 125 CB PRO A 9 13.752 -3.184 6.376 1.00 73.44 C ATOM 126 CG PRO A 9 14.385 -3.397 7.707 1.00 21.11 C ATOM 127 CD PRO A 9 15.097 -2.114 8.037 1.00 72.12 C ATOM 0 HA PRO A 9 13.445 -1.244 5.364 1.00 23.35 H new ATOM 0 HB2 PRO A 9 12.871 -3.814 6.251 1.00 73.44 H new ATOM 0 HB3 PRO A 9 14.439 -3.433 5.567 1.00 73.44 H new ATOM 0 HG2 PRO A 9 13.635 -3.633 8.462 1.00 21.11 H new ATOM 0 HG3 PRO A 9 15.083 -4.234 7.678 1.00 21.11 H new ATOM 0 HD2 PRO A 9 15.094 -1.917 9.109 1.00 72.12 H new ATOM 0 HD3 PRO A 9 16.140 -2.140 7.721 1.00 72.12 H new ATOM 135 N ILE A 10 11.353 -0.371 6.409 1.00 44.35 N ATOM 136 CA ILE A 10 9.971 -0.066 6.757 1.00 4.43 C ATOM 137 C ILE A 10 9.076 -0.083 5.523 1.00 43.41 C ATOM 138 O ILE A 10 9.509 0.266 4.424 1.00 53.01 O ATOM 139 CB ILE A 10 9.854 1.308 7.444 1.00 42.24 C ATOM 140 CG1 ILE A 10 10.813 1.392 8.633 1.00 32.22 C ATOM 141 CG2 ILE A 10 8.422 1.556 7.892 1.00 33.43 C ATOM 142 CD1 ILE A 10 10.776 2.725 9.347 1.00 54.13 C ATOM 0 H ILE A 10 11.820 0.352 5.861 1.00 44.35 H new ATOM 0 HA ILE A 10 9.642 -0.840 7.451 1.00 4.43 H new ATOM 0 HB ILE A 10 10.128 2.081 6.726 1.00 42.24 H new ATOM 0 HG12 ILE A 10 10.568 0.602 9.343 1.00 32.22 H new ATOM 0 HG13 ILE A 10 11.828 1.204 8.284 1.00 32.22 H new ATOM 0 HG21 ILE A 10 8.356 2.531 8.376 1.00 33.43 H new ATOM 0 HG22 ILE A 10 7.761 1.535 7.026 1.00 33.43 H new ATOM 0 HG23 ILE A 10 8.122 0.780 8.596 1.00 33.43 H new ATOM 0 HD11 ILE A 10 11.481 2.712 10.178 1.00 54.13 H new ATOM 0 HD12 ILE A 10 11.050 3.518 8.651 1.00 54.13 H new ATOM 0 HD13 ILE A 10 9.770 2.907 9.727 1.00 54.13 H new ATOM 154 N CYS A 11 7.825 -0.489 5.712 1.00 43.14 N ATOM 155 CA CYS A 11 6.867 -0.551 4.615 1.00 40.54 C ATOM 156 C CYS A 11 5.482 -0.108 5.077 1.00 52.42 C ATOM 157 O CYS A 11 4.989 -0.553 6.113 1.00 23.44 O ATOM 158 CB CYS A 11 6.798 -1.970 4.049 1.00 21.50 C ATOM 159 SG CYS A 11 6.954 -2.057 2.236 1.00 24.11 S ATOM 0 H CYS A 11 7.451 -0.780 6.615 1.00 43.14 H new ATOM 0 HA CYS A 11 7.205 0.129 3.832 1.00 40.54 H new ATOM 0 HB2 CYS A 11 7.590 -2.568 4.500 1.00 21.50 H new ATOM 0 HB3 CYS A 11 5.850 -2.421 4.343 1.00 21.50 H new ATOM 164 N PHE A 12 4.858 0.772 4.300 1.00 5.43 N ATOM 165 CA PHE A 12 3.530 1.277 4.630 1.00 64.34 C ATOM 166 C PHE A 12 2.454 0.266 4.245 1.00 50.03 C ATOM 167 O PHE A 12 2.672 -0.632 3.431 1.00 41.31 O ATOM 168 CB PHE A 12 3.275 2.607 3.917 1.00 65.51 C ATOM 169 CG PHE A 12 3.614 3.808 4.752 1.00 54.52 C ATOM 170 CD1 PHE A 12 2.613 4.633 5.241 1.00 71.42 C ATOM 171 CD2 PHE A 12 4.932 4.115 5.047 1.00 23.50 C ATOM 172 CE1 PHE A 12 2.921 5.739 6.010 1.00 54.33 C ATOM 173 CE2 PHE A 12 5.246 5.219 5.816 1.00 40.53 C ATOM 174 CZ PHE A 12 4.239 6.034 6.297 1.00 61.55 C ATOM 0 H PHE A 12 5.251 1.150 3.438 1.00 5.43 H new ATOM 0 HA PHE A 12 3.486 1.436 5.707 1.00 64.34 H new ATOM 0 HB2 PHE A 12 3.861 2.636 2.998 1.00 65.51 H new ATOM 0 HB3 PHE A 12 2.225 2.660 3.628 1.00 65.51 H new ATOM 0 HD1 PHE A 12 1.580 4.409 5.018 1.00 71.42 H new ATOM 0 HD2 PHE A 12 5.724 3.484 4.671 1.00 23.50 H new ATOM 0 HE1 PHE A 12 2.131 6.372 6.386 1.00 54.33 H new ATOM 0 HE2 PHE A 12 6.278 5.445 6.041 1.00 40.53 H new ATOM 0 HZ PHE A 12 4.482 6.899 6.896 1.00 61.55 H new ATOM 184 N PRO A 13 1.263 0.414 4.844 1.00 61.21 N ATOM 185 CA PRO A 13 0.128 -0.476 4.580 1.00 25.24 C ATOM 186 C PRO A 13 -0.443 -0.287 3.179 1.00 31.53 C ATOM 187 O PRO A 13 -0.771 -1.258 2.497 1.00 54.14 O ATOM 188 CB PRO A 13 -0.899 -0.063 5.637 1.00 31.52 C ATOM 189 CG PRO A 13 -0.561 1.350 5.962 1.00 1.54 C ATOM 190 CD PRO A 13 0.932 1.461 5.824 1.00 3.45 C ATOM 0 HA PRO A 13 0.413 -1.527 4.631 1.00 25.24 H new ATOM 0 HB2 PRO A 13 -1.916 -0.149 5.255 1.00 31.52 H new ATOM 0 HB3 PRO A 13 -0.835 -0.698 6.520 1.00 31.52 H new ATOM 0 HG2 PRO A 13 -1.068 2.038 5.285 1.00 1.54 H new ATOM 0 HG3 PRO A 13 -0.879 1.605 6.973 1.00 1.54 H new ATOM 0 HD2 PRO A 13 1.231 2.449 5.473 1.00 3.45 H new ATOM 0 HD3 PRO A 13 1.437 1.295 6.776 1.00 3.45 H new ATOM 198 N ASP A 14 -0.559 0.967 2.757 1.00 61.42 N ATOM 199 CA ASP A 14 -1.090 1.282 1.436 1.00 44.43 C ATOM 200 C ASP A 14 -0.351 0.502 0.353 1.00 43.54 C ATOM 201 O ASP A 14 -0.953 0.055 -0.624 1.00 51.45 O ATOM 202 CB ASP A 14 -0.981 2.784 1.164 1.00 21.35 C ATOM 203 CG ASP A 14 0.331 3.367 1.651 1.00 21.54 C ATOM 204 OD1 ASP A 14 1.333 3.273 0.912 1.00 42.34 O ATOM 205 OD2 ASP A 14 0.356 3.917 2.772 1.00 31.20 O ATOM 0 H ASP A 14 -0.293 1.782 3.310 1.00 61.42 H new ATOM 0 HA ASP A 14 -2.140 0.992 1.415 1.00 44.43 H new ATOM 0 HB2 ASP A 14 -1.080 2.965 0.094 1.00 21.35 H new ATOM 0 HB3 ASP A 14 -1.808 3.300 1.652 1.00 21.35 H new TER 210 ASP A 14