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= -1.1 (180deg=-1.1) USER MOD Single : A 4 THR OG1 : rot -82:sc= 1.24 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.156 0.545 0.461 1.00 71.32 N ATOM 2 CA GLY A 1 1.902 -0.505 -0.209 1.00 12.23 C ATOM 3 C GLY A 1 3.344 -0.117 -0.467 1.00 3.14 C ATOM 4 O GLY A 1 4.234 -0.968 -0.457 1.00 50.34 O ATOM 0 H2 GLY A 1 0.176 0.231 0.615 1.00 71.32 H new ATOM 0 HA2 GLY A 1 1.875 -1.410 0.398 1.00 12.23 H new ATOM 0 HA3 GLY A 1 1.418 -0.743 -1.156 1.00 12.23 H new ATOM 8 N ARG A 2 3.577 1.171 -0.699 1.00 34.11 N ATOM 9 CA ARG A 2 4.921 1.669 -0.964 1.00 11.14 C ATOM 10 C ARG A 2 5.845 1.397 0.220 1.00 35.50 C ATOM 11 O ARG A 2 5.417 1.424 1.374 1.00 12.34 O ATOM 12 CB ARG A 2 4.883 3.169 -1.259 1.00 53.55 C ATOM 13 CG ARG A 2 4.529 4.020 -0.050 1.00 62.13 C ATOM 14 CD ARG A 2 4.562 5.503 -0.384 1.00 1.23 C ATOM 15 NE ARG A 2 5.854 5.914 -0.927 1.00 60.52 N ATOM 16 CZ ARG A 2 6.945 6.073 -0.187 1.00 45.31 C ATOM 17 NH1 ARG A 2 6.901 5.858 1.120 1.00 22.14 N ATOM 18 NH2 ARG A 2 8.084 6.449 -0.755 1.00 25.32 N ATOM 0 H ARG A 2 2.852 1.888 -0.709 1.00 34.11 H new ATOM 0 HA ARG A 2 5.310 1.143 -1.836 1.00 11.14 H new ATOM 0 HB2 ARG A 2 5.856 3.480 -1.639 1.00 53.55 H new ATOM 0 HB3 ARG A 2 4.157 3.357 -2.050 1.00 53.55 H new ATOM 0 HG2 ARG A 2 3.536 3.749 0.309 1.00 62.13 H new ATOM 0 HG3 ARG A 2 5.229 3.813 0.760 1.00 62.13 H new ATOM 0 HD2 ARG A 2 3.777 5.729 -1.106 1.00 1.23 H new ATOM 0 HD3 ARG A 2 4.346 6.082 0.514 1.00 1.23 H new ATOM 0 HE ARG A 2 5.922 6.088 -1.930 1.00 60.52 H new ATOM 0 HH11 ARG A 2 6.027 5.569 1.560 1.00 22.14 H new ATOM 0 HH12 ARG A 2 7.741 5.981 1.686 1.00 22.14 H new ATOM 0 HH21 ARG A 2 8.122 6.616 -1.761 1.00 25.32 H new ATOM 0 HH22 ARG A 2 8.922 6.571 -0.186 1.00 25.32 H new ATOM 32 N CYS A 3 7.113 1.133 -0.075 1.00 21.34 N ATOM 33 CA CYS A 3 8.098 0.854 0.964 1.00 72.13 C ATOM 34 C CYS A 3 9.219 1.889 0.943 1.00 54.35 C ATOM 35 O CYS A 3 9.297 2.718 0.035 1.00 65.23 O ATOM 36 CB CYS A 3 8.681 -0.549 0.780 1.00 53.43 C ATOM 37 SG CYS A 3 7.427 -1.866 0.666 1.00 4.31 S ATOM 0 H CYS A 3 7.483 1.106 -1.025 1.00 21.34 H new ATOM 0 HA CYS A 3 7.596 0.908 1.930 1.00 72.13 H new ATOM 0 HB2 CYS A 3 9.290 -0.562 -0.124 1.00 53.43 H new ATOM 0 HB3 CYS A 3 9.346 -0.767 1.615 1.00 53.43 H new ATOM 42 N THR A 4 10.085 1.836 1.950 1.00 40.25 N ATOM 43 CA THR A 4 11.201 2.769 2.048 1.00 73.32 C ATOM 44 C THR A 4 12.445 2.211 1.367 1.00 62.12 C ATOM 45 O THR A 4 12.957 1.161 1.754 1.00 3.23 O ATOM 46 CB THR A 4 11.535 3.093 3.516 1.00 35.53 C ATOM 47 OG1 THR A 4 11.606 1.884 4.281 1.00 71.35 O ATOM 48 CG2 THR A 4 10.488 4.018 4.118 1.00 74.21 C ATOM 0 H THR A 4 10.035 1.157 2.709 1.00 40.25 H new ATOM 0 HA THR A 4 10.893 3.684 1.543 1.00 73.32 H new ATOM 0 HB THR A 4 12.501 3.597 3.543 1.00 35.53 H new ATOM 0 HG1 THR A 4 10.702 1.607 4.539 1.00 71.35 H new ATOM 0 HG21 THR A 4 10.745 4.233 5.155 1.00 74.21 H new ATOM 0 HG22 THR A 4 10.456 4.949 3.552 1.00 74.21 H new ATOM 0 HG23 THR A 4 9.511 3.536 4.079 1.00 74.21 H new ATOM 56 N GLN A 5 12.927 2.920 0.351 1.00 15.41 N ATOM 57 CA GLN A 5 14.112 2.495 -0.383 1.00 70.44 C ATOM 58 C GLN A 5 15.330 2.443 0.532 1.00 24.34 C ATOM 59 O GLN A 5 16.190 1.574 0.389 1.00 61.10 O ATOM 60 CB GLN A 5 14.379 3.442 -1.555 1.00 25.54 C ATOM 61 CG GLN A 5 14.766 4.847 -1.124 1.00 53.44 C ATOM 62 CD GLN A 5 14.896 5.801 -2.296 1.00 1.14 C ATOM 63 OE1 GLN A 5 15.689 5.575 -3.210 1.00 24.02 O ATOM 64 NE2 GLN A 5 14.116 6.875 -2.274 1.00 52.34 N ATOM 0 H GLN A 5 12.515 3.791 0.018 1.00 15.41 H new ATOM 0 HA GLN A 5 13.929 1.493 -0.770 1.00 70.44 H new ATOM 0 HB2 GLN A 5 15.176 3.027 -2.172 1.00 25.54 H new ATOM 0 HB3 GLN A 5 13.487 3.495 -2.179 1.00 25.54 H new ATOM 0 HG2 GLN A 5 14.017 5.229 -0.430 1.00 53.44 H new ATOM 0 HG3 GLN A 5 15.712 4.810 -0.584 1.00 53.44 H new ATOM 0 HE21 GLN A 5 13.473 7.022 -1.496 1.00 52.34 H new ATOM 0 HE22 GLN A 5 14.160 7.553 -3.035 1.00 52.34 H new ATOM 73 N ALA A 6 15.398 3.379 1.473 1.00 34.12 N ATOM 74 CA ALA A 6 16.510 3.439 2.413 1.00 31.44 C ATOM 75 C ALA A 6 16.085 2.960 3.797 1.00 21.44 C ATOM 76 O ALA A 6 14.995 3.283 4.269 1.00 73.24 O ATOM 77 CB ALA A 6 17.062 4.855 2.489 1.00 34.51 C ATOM 0 H ALA A 6 14.695 4.107 1.604 1.00 34.12 H new ATOM 0 HA ALA A 6 17.295 2.774 2.052 1.00 31.44 H new ATOM 0 HB1 ALA A 6 17.892 4.885 3.195 1.00 34.51 H new ATOM 0 HB2 ALA A 6 17.413 5.162 1.504 1.00 34.51 H new ATOM 0 HB3 ALA A 6 16.277 5.534 2.823 1.00 34.51 H new ATOM 83 N TRP A 7 16.952 2.188 4.443 1.00 71.12 N ATOM 84 CA TRP A 7 16.665 1.664 5.773 1.00 23.24 C ATOM 85 C TRP A 7 16.246 2.783 6.721 1.00 63.34 C ATOM 86 O TRP A 7 16.499 3.963 6.476 1.00 74.43 O ATOM 87 CB TRP A 7 17.890 0.937 6.333 1.00 54.25 C ATOM 88 CG TRP A 7 17.877 -0.538 6.069 1.00 75.21 C ATOM 89 CD1 TRP A 7 17.284 -1.178 5.018 1.00 53.31 C ATOM 90 CD2 TRP A 7 18.482 -1.557 6.871 1.00 22.45 C ATOM 91 NE1 TRP A 7 17.484 -2.533 5.119 1.00 64.32 N ATOM 92 CE2 TRP A 7 18.218 -2.792 6.247 1.00 55.14 C ATOM 93 CE3 TRP A 7 19.224 -1.548 8.056 1.00 41.54 C ATOM 94 CZ2 TRP A 7 18.668 -4.002 6.768 1.00 11.43 C ATOM 95 CZ3 TRP A 7 19.670 -2.749 8.572 1.00 21.13 C ATOM 96 CH2 TRP A 7 19.392 -3.962 7.929 1.00 72.31 C ATOM 0 H TRP A 7 17.859 1.911 4.067 1.00 71.12 H new ATOM 0 HA TRP A 7 15.839 0.958 5.687 1.00 23.24 H new ATOM 0 HB2 TRP A 7 18.791 1.369 5.897 1.00 54.25 H new ATOM 0 HB3 TRP A 7 17.944 1.106 7.408 1.00 54.25 H new ATOM 0 HD1 TRP A 7 16.738 -0.690 4.224 1.00 53.31 H new ATOM 0 HE1 TRP A 7 17.142 -3.233 4.461 1.00 64.32 H new ATOM 0 HE3 TRP A 7 19.445 -0.618 8.559 1.00 41.54 H new ATOM 0 HZ2 TRP A 7 18.454 -4.938 6.274 1.00 11.43 H new ATOM 0 HZ3 TRP A 7 20.243 -2.753 9.487 1.00 21.13 H new ATOM 0 HH2 TRP A 7 19.756 -4.884 8.358 1.00 72.31 H new ATOM 107 N PRO A 8 15.591 2.407 7.829 1.00 2.01 N ATOM 108 CA PRO A 8 15.285 1.006 8.131 1.00 72.31 C ATOM 109 C PRO A 8 14.230 0.428 7.194 1.00 52.04 C ATOM 110 O PRO A 8 13.512 1.154 6.505 1.00 64.21 O ATOM 111 CB PRO A 8 14.753 1.060 9.565 1.00 25.25 C ATOM 112 CG PRO A 8 14.221 2.442 9.720 1.00 11.53 C ATOM 113 CD PRO A 8 15.099 3.322 8.873 1.00 74.51 C ATOM 0 HA PRO A 8 16.157 0.363 8.009 1.00 72.31 H new ATOM 0 HB2 PRO A 8 13.973 0.315 9.726 1.00 25.25 H new ATOM 0 HB3 PRO A 8 15.543 0.856 10.288 1.00 25.25 H new ATOM 0 HG2 PRO A 8 13.182 2.499 9.395 1.00 11.53 H new ATOM 0 HG3 PRO A 8 14.246 2.755 10.764 1.00 11.53 H new ATOM 0 HD2 PRO A 8 14.541 4.156 8.447 1.00 74.51 H new ATOM 0 HD3 PRO A 8 15.918 3.749 9.452 1.00 74.51 H new ATOM 121 N PRO A 9 14.131 -0.909 7.165 1.00 31.31 N ATOM 122 CA PRO A 9 13.165 -1.614 6.317 1.00 42.35 C ATOM 123 C PRO A 9 11.728 -1.420 6.789 1.00 4.41 C ATOM 124 O PRO A 9 11.151 -2.300 7.428 1.00 4.35 O ATOM 125 CB PRO A 9 13.579 -3.081 6.451 1.00 32.33 C ATOM 126 CG PRO A 9 14.268 -3.161 7.770 1.00 74.22 C ATOM 127 CD PRO A 9 14.954 -1.837 7.959 1.00 11.34 C ATOM 0 HA PRO A 9 13.179 -1.245 5.291 1.00 42.35 H new ATOM 0 HB2 PRO A 9 12.713 -3.742 6.416 1.00 32.33 H new ATOM 0 HB3 PRO A 9 14.242 -3.381 5.639 1.00 32.33 H new ATOM 0 HG2 PRO A 9 13.555 -3.349 8.572 1.00 74.22 H new ATOM 0 HG3 PRO A 9 14.988 -3.979 7.785 1.00 74.22 H new ATOM 0 HD2 PRO A 9 14.986 -1.547 9.009 1.00 11.34 H new ATOM 0 HD3 PRO A 9 15.984 -1.864 7.604 1.00 11.34 H new ATOM 135 N ILE A 10 11.157 -0.263 6.470 1.00 33.34 N ATOM 136 CA ILE A 10 9.787 0.044 6.862 1.00 53.45 C ATOM 137 C ILE A 10 8.898 0.245 5.639 1.00 72.31 C ATOM 138 O ILE A 10 9.199 1.059 4.765 1.00 30.52 O ATOM 139 CB ILE A 10 9.723 1.307 7.741 1.00 35.24 C ATOM 140 CG1 ILE A 10 8.278 1.593 8.156 1.00 53.24 C ATOM 141 CG2 ILE A 10 10.314 2.498 7.002 1.00 15.14 C ATOM 142 CD1 ILE A 10 8.160 2.308 9.483 1.00 3.44 C ATOM 0 H ILE A 10 11.621 0.476 5.942 1.00 33.34 H new ATOM 0 HA ILE A 10 9.424 -0.808 7.437 1.00 53.45 H new ATOM 0 HB ILE A 10 10.313 1.135 8.642 1.00 35.24 H new ATOM 0 HG12 ILE A 10 7.800 2.196 7.384 1.00 53.24 H new ATOM 0 HG13 ILE A 10 7.731 0.652 8.210 1.00 53.24 H new ATOM 0 HG21 ILE A 10 10.261 3.383 7.637 1.00 15.14 H new ATOM 0 HG22 ILE A 10 11.355 2.292 6.753 1.00 15.14 H new ATOM 0 HG23 ILE A 10 9.750 2.674 6.086 1.00 15.14 H new ATOM 0 HD11 ILE A 10 7.108 2.477 9.713 1.00 3.44 H new ATOM 0 HD12 ILE A 10 8.609 1.697 10.266 1.00 3.44 H new ATOM 0 HD13 ILE A 10 8.678 3.265 9.428 1.00 3.44 H new ATOM 154 N CYS A 11 7.800 -0.502 5.584 1.00 53.41 N ATOM 155 CA CYS A 11 6.865 -0.406 4.470 1.00 74.15 C ATOM 156 C CYS A 11 5.471 -0.024 4.960 1.00 1.20 C ATOM 157 O CYS A 11 4.947 -0.621 5.900 1.00 15.13 O ATOM 158 CB CYS A 11 6.804 -1.734 3.712 1.00 1.10 C ATOM 159 SG CYS A 11 6.041 -1.615 2.062 1.00 1.31 S ATOM 0 H CYS A 11 7.536 -1.181 6.298 1.00 53.41 H new ATOM 0 HA CYS A 11 7.221 0.374 3.797 1.00 74.15 H new ATOM 0 HB2 CYS A 11 7.816 -2.126 3.605 1.00 1.10 H new ATOM 0 HB3 CYS A 11 6.244 -2.455 4.308 1.00 1.10 H new ATOM 164 N PHE A 12 4.877 0.975 4.316 1.00 12.42 N ATOM 165 CA PHE A 12 3.545 1.438 4.687 1.00 55.43 C ATOM 166 C PHE A 12 2.482 0.423 4.277 1.00 62.40 C ATOM 167 O PHE A 12 2.709 -0.444 3.432 1.00 14.20 O ATOM 168 CB PHE A 12 3.252 2.791 4.034 1.00 73.12 C ATOM 169 CG PHE A 12 3.688 3.964 4.864 1.00 42.22 C ATOM 170 CD1 PHE A 12 2.828 5.026 5.093 1.00 30.21 C ATOM 171 CD2 PHE A 12 4.959 4.006 5.414 1.00 22.31 C ATOM 172 CE1 PHE A 12 3.226 6.107 5.857 1.00 63.13 C ATOM 173 CE2 PHE A 12 5.363 5.084 6.179 1.00 71.22 C ATOM 174 CZ PHE A 12 4.496 6.136 6.399 1.00 10.24 C ATOM 0 H PHE A 12 5.297 1.479 3.535 1.00 12.42 H new ATOM 0 HA PHE A 12 3.516 1.551 5.771 1.00 55.43 H new ATOM 0 HB2 PHE A 12 3.752 2.835 3.067 1.00 73.12 H new ATOM 0 HB3 PHE A 12 2.182 2.869 3.843 1.00 73.12 H new ATOM 0 HD1 PHE A 12 1.835 5.009 4.669 1.00 30.21 H new ATOM 0 HD2 PHE A 12 5.642 3.187 5.243 1.00 22.31 H new ATOM 0 HE1 PHE A 12 2.545 6.927 6.030 1.00 63.13 H new ATOM 0 HE2 PHE A 12 6.356 5.103 6.604 1.00 71.22 H new ATOM 0 HZ PHE A 12 4.811 6.980 6.994 1.00 10.24 H new ATOM 184 N PRO A 13 1.294 0.530 4.890 1.00 21.11 N ATOM 185 CA PRO A 13 0.173 -0.370 4.606 1.00 35.30 C ATOM 186 C PRO A 13 -0.414 -0.145 3.217 1.00 60.24 C ATOM 187 O PRO A 13 -0.893 -1.081 2.576 1.00 42.25 O ATOM 188 CB PRO A 13 -0.853 -0.011 5.684 1.00 1.50 C ATOM 189 CG PRO A 13 -0.536 1.398 6.053 1.00 31.54 C ATOM 190 CD PRO A 13 0.954 1.539 5.907 1.00 31.35 C ATOM 0 HA PRO A 13 0.478 -1.416 4.620 1.00 35.30 H new ATOM 0 HB2 PRO A 13 -1.872 -0.102 5.307 1.00 1.50 H new ATOM 0 HB3 PRO A 13 -0.771 -0.674 6.545 1.00 1.50 H new ATOM 0 HG2 PRO A 13 -1.060 2.099 5.403 1.00 31.54 H new ATOM 0 HG3 PRO A 13 -0.850 1.614 7.074 1.00 31.54 H new ATOM 0 HD2 PRO A 13 1.233 2.543 5.586 1.00 31.35 H new ATOM 0 HD3 PRO A 13 1.470 1.350 6.849 1.00 31.35 H new ATOM 198 N ASP A 14 -0.373 1.101 2.757 1.00 21.50 N ATOM 199 CA ASP A 14 -0.899 1.448 1.442 1.00 11.11 C ATOM 200 C ASP A 14 -0.177 0.672 0.345 1.00 20.12 C ATOM 201 O ASP A 14 -0.749 0.389 -0.708 1.00 73.12 O ATOM 202 CB ASP A 14 -0.762 2.951 1.195 1.00 3.33 C ATOM 203 CG ASP A 14 0.683 3.382 1.036 1.00 1.23 C ATOM 204 OD1 ASP A 14 1.231 3.224 -0.075 1.00 20.31 O ATOM 205 OD2 ASP A 14 1.266 3.879 2.023 1.00 74.23 O ATOM 0 H ASP A 14 0.019 1.887 3.275 1.00 21.50 H new ATOM 0 HA ASP A 14 -1.955 1.178 1.418 1.00 11.11 H new ATOM 0 HB2 ASP A 14 -1.320 3.221 0.298 1.00 3.33 H new ATOM 0 HB3 ASP A 14 -1.211 3.495 2.026 1.00 3.33 H new TER 210 ASP A 14