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= -0.601 (180deg=-0.601) USER MOD Single : A 4 THR OG1 : rot -79:sc= 1.13 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.855 0.658 0.561 1.00 43.02 N ATOM 2 CA GLY A 1 1.666 -0.269 -0.207 1.00 2.12 C ATOM 3 C GLY A 1 3.083 0.231 -0.411 1.00 15.32 C ATOM 4 O GLY A 1 4.022 -0.560 -0.492 1.00 72.33 O ATOM 0 H2 GLY A 1 -0.104 0.271 0.673 1.00 43.02 H new ATOM 0 HA2 GLY A 1 1.694 -1.232 0.304 1.00 2.12 H new ATOM 0 HA3 GLY A 1 1.200 -0.436 -1.178 1.00 2.12 H new ATOM 8 N ARG A 2 3.237 1.549 -0.495 1.00 73.41 N ATOM 9 CA ARG A 2 4.548 2.153 -0.694 1.00 4.10 C ATOM 10 C ARG A 2 5.503 1.763 0.431 1.00 60.13 C ATOM 11 O ARG A 2 5.083 1.539 1.566 1.00 20.43 O ATOM 12 CB ARG A 2 4.426 3.676 -0.768 1.00 13.22 C ATOM 13 CG ARG A 2 3.818 4.176 -2.068 1.00 61.13 C ATOM 14 CD ARG A 2 4.742 3.922 -3.249 1.00 4.12 C ATOM 15 NE ARG A 2 6.015 4.624 -3.108 1.00 41.34 N ATOM 16 CZ ARG A 2 6.153 5.935 -3.272 1.00 0.42 C ATOM 17 NH1 ARG A 2 5.102 6.683 -3.579 1.00 71.43 N ATOM 18 NH2 ARG A 2 7.344 6.502 -3.127 1.00 63.40 N ATOM 0 H ARG A 2 2.470 2.218 -0.428 1.00 73.41 H new ATOM 0 HA ARG A 2 4.952 1.781 -1.636 1.00 4.10 H new ATOM 0 HB2 ARG A 2 3.816 4.024 0.066 1.00 13.22 H new ATOM 0 HB3 ARG A 2 5.415 4.118 -0.646 1.00 13.22 H new ATOM 0 HG2 ARG A 2 2.863 3.680 -2.239 1.00 61.13 H new ATOM 0 HG3 ARG A 2 3.613 5.244 -1.988 1.00 61.13 H new ATOM 0 HD2 ARG A 2 4.926 2.852 -3.341 1.00 4.12 H new ATOM 0 HD3 ARG A 2 4.252 4.242 -4.168 1.00 4.12 H new ATOM 0 HE ARG A 2 6.843 4.078 -2.871 1.00 41.34 H new ATOM 0 HH11 ARG A 2 4.184 6.252 -3.690 1.00 71.43 H new ATOM 0 HH12 ARG A 2 5.211 7.689 -3.704 1.00 71.43 H new ATOM 0 HH21 ARG A 2 8.155 5.931 -2.889 1.00 63.40 H new ATOM 0 HH22 ARG A 2 7.448 7.509 -3.253 1.00 63.40 H new ATOM 32 N CYS A 3 6.789 1.683 0.107 1.00 43.40 N ATOM 33 CA CYS A 3 7.804 1.319 1.088 1.00 2.52 C ATOM 34 C CYS A 3 8.872 2.404 1.194 1.00 44.21 C ATOM 35 O CYS A 3 8.895 3.349 0.404 1.00 31.02 O ATOM 36 CB CYS A 3 8.452 -0.015 0.712 1.00 0.42 C ATOM 37 SG CYS A 3 7.416 -1.470 1.067 1.00 20.42 S ATOM 0 H CYS A 3 7.153 1.866 -0.828 1.00 43.40 H new ATOM 0 HA CYS A 3 7.316 1.218 2.058 1.00 2.52 H new ATOM 0 HB2 CYS A 3 8.692 -0.004 -0.351 1.00 0.42 H new ATOM 0 HB3 CYS A 3 9.395 -0.113 1.250 1.00 0.42 H new ATOM 42 N THR A 4 9.758 2.262 2.176 1.00 74.25 N ATOM 43 CA THR A 4 10.828 3.229 2.386 1.00 73.41 C ATOM 44 C THR A 4 12.002 2.960 1.452 1.00 5.22 C ATOM 45 O THR A 4 11.991 1.995 0.688 1.00 3.34 O ATOM 46 CB THR A 4 11.328 3.204 3.842 1.00 3.44 C ATOM 47 OG1 THR A 4 11.467 1.851 4.290 1.00 2.43 O ATOM 48 CG2 THR A 4 10.369 3.951 4.757 1.00 73.31 C ATOM 0 H THR A 4 9.755 1.486 2.838 1.00 74.25 H new ATOM 0 HA THR A 4 10.413 4.213 2.169 1.00 73.41 H new ATOM 0 HB THR A 4 12.298 3.699 3.878 1.00 3.44 H new ATOM 0 HG1 THR A 4 10.587 1.494 4.531 1.00 2.43 H new ATOM 0 HG21 THR A 4 10.743 3.920 5.780 1.00 73.31 H new ATOM 0 HG22 THR A 4 10.289 4.988 4.432 1.00 73.31 H new ATOM 0 HG23 THR A 4 9.386 3.481 4.716 1.00 73.31 H new ATOM 56 N GLN A 5 13.014 3.819 1.520 1.00 43.32 N ATOM 57 CA GLN A 5 14.197 3.674 0.679 1.00 31.44 C ATOM 58 C GLN A 5 15.397 3.217 1.503 1.00 51.14 C ATOM 59 O GLN A 5 15.920 2.122 1.300 1.00 23.11 O ATOM 60 CB GLN A 5 14.517 4.995 -0.021 1.00 10.41 C ATOM 61 CG GLN A 5 13.381 5.516 -0.887 1.00 30.23 C ATOM 62 CD GLN A 5 13.827 6.607 -1.840 1.00 74.01 C ATOM 63 OE1 GLN A 5 14.589 7.499 -1.468 1.00 11.52 O ATOM 64 NE2 GLN A 5 13.353 6.541 -3.079 1.00 15.23 N ATOM 0 H GLN A 5 13.039 4.622 2.148 1.00 43.32 H new ATOM 0 HA GLN A 5 13.986 2.915 -0.074 1.00 31.44 H new ATOM 0 HB2 GLN A 5 14.763 5.745 0.731 1.00 10.41 H new ATOM 0 HB3 GLN A 5 15.404 4.863 -0.641 1.00 10.41 H new ATOM 0 HG2 GLN A 5 12.957 4.690 -1.459 1.00 30.23 H new ATOM 0 HG3 GLN A 5 12.588 5.901 -0.246 1.00 30.23 H new ATOM 0 HE21 GLN A 5 12.723 5.784 -3.345 1.00 15.23 H new ATOM 0 HE22 GLN A 5 13.619 7.248 -3.765 1.00 15.23 H new ATOM 73 N ALA A 6 15.828 4.064 2.431 1.00 12.34 N ATOM 74 CA ALA A 6 16.965 3.747 3.286 1.00 11.03 C ATOM 75 C ALA A 6 16.515 3.034 4.557 1.00 74.44 C ATOM 76 O ALA A 6 15.409 3.259 5.047 1.00 15.54 O ATOM 77 CB ALA A 6 17.733 5.013 3.634 1.00 3.41 C ATOM 0 H ALA A 6 15.407 4.976 2.610 1.00 12.34 H new ATOM 0 HA ALA A 6 17.624 3.074 2.737 1.00 11.03 H new ATOM 0 HB1 ALA A 6 18.579 4.761 4.273 1.00 3.41 H new ATOM 0 HB2 ALA A 6 18.096 5.482 2.719 1.00 3.41 H new ATOM 0 HB3 ALA A 6 17.075 5.705 4.160 1.00 3.41 H new ATOM 83 N TRP A 7 17.377 2.172 5.083 1.00 44.20 N ATOM 84 CA TRP A 7 17.067 1.425 6.297 1.00 61.15 C ATOM 85 C TRP A 7 16.695 2.367 7.436 1.00 43.30 C ATOM 86 O TRP A 7 17.000 3.560 7.411 1.00 31.13 O ATOM 87 CB TRP A 7 18.259 0.557 6.704 1.00 33.13 C ATOM 88 CG TRP A 7 18.193 -0.837 6.158 1.00 74.21 C ATOM 89 CD1 TRP A 7 17.585 -1.236 5.002 1.00 64.44 C ATOM 90 CD2 TRP A 7 18.753 -2.016 6.747 1.00 54.20 C ATOM 91 NE1 TRP A 7 17.734 -2.592 4.836 1.00 22.34 N ATOM 92 CE2 TRP A 7 18.447 -3.094 5.893 1.00 42.30 C ATOM 93 CE3 TRP A 7 19.484 -2.265 7.911 1.00 31.43 C ATOM 94 CZ2 TRP A 7 18.847 -4.398 6.169 1.00 24.32 C ATOM 95 CZ3 TRP A 7 19.880 -3.561 8.184 1.00 1.12 C ATOM 96 CH2 TRP A 7 19.562 -4.614 7.316 1.00 1.11 C ATOM 0 H TRP A 7 18.296 1.973 4.688 1.00 44.20 H new ATOM 0 HA TRP A 7 16.212 0.782 6.090 1.00 61.15 H new ATOM 0 HB2 TRP A 7 19.178 1.031 6.360 1.00 33.13 H new ATOM 0 HB3 TRP A 7 18.311 0.511 7.792 1.00 33.13 H new ATOM 0 HD1 TRP A 7 17.064 -0.582 4.319 1.00 64.44 H new ATOM 0 HE1 TRP A 7 17.372 -3.137 4.053 1.00 22.34 H new ATOM 0 HE3 TRP A 7 19.735 -1.460 8.585 1.00 31.43 H new ATOM 0 HZ2 TRP A 7 18.602 -5.211 5.502 1.00 24.32 H new ATOM 0 HZ3 TRP A 7 20.444 -3.765 9.082 1.00 1.12 H new ATOM 0 HH2 TRP A 7 19.887 -5.615 7.557 1.00 1.11 H new ATOM 107 N PRO A 8 16.021 1.823 8.460 1.00 63.32 N ATOM 108 CA PRO A 8 15.653 0.404 8.500 1.00 53.42 C ATOM 109 C PRO A 8 14.576 0.056 7.478 1.00 51.31 C ATOM 110 O PRO A 8 13.944 0.930 6.884 1.00 43.24 O ATOM 111 CB PRO A 8 15.120 0.216 9.923 1.00 45.33 C ATOM 112 CG PRO A 8 14.649 1.569 10.333 1.00 71.34 C ATOM 113 CD PRO A 8 15.567 2.550 9.657 1.00 74.31 C ATOM 0 HA PRO A 8 16.496 -0.243 8.257 1.00 53.42 H new ATOM 0 HB2 PRO A 8 14.308 -0.511 9.949 1.00 45.33 H new ATOM 0 HB3 PRO A 8 15.898 -0.152 10.592 1.00 45.33 H new ATOM 0 HG2 PRO A 8 13.614 1.730 10.030 1.00 71.34 H new ATOM 0 HG3 PRO A 8 14.686 1.683 11.416 1.00 71.34 H new ATOM 0 HD2 PRO A 8 15.047 3.471 9.394 1.00 74.31 H new ATOM 0 HD3 PRO A 8 16.402 2.827 10.300 1.00 74.31 H new ATOM 121 N PRO A 9 14.359 -1.251 7.267 1.00 2.42 N ATOM 122 CA PRO A 9 13.358 -1.744 6.317 1.00 14.13 C ATOM 123 C PRO A 9 11.932 -1.484 6.791 1.00 12.32 C ATOM 124 O PRO A 9 11.383 -2.247 7.586 1.00 22.24 O ATOM 125 CB PRO A 9 13.635 -3.248 6.258 1.00 4.02 C ATOM 126 CG PRO A 9 14.279 -3.566 7.564 1.00 41.05 C ATOM 127 CD PRO A 9 15.075 -2.347 7.940 1.00 21.24 C ATOM 0 HA PRO A 9 13.433 -1.245 5.351 1.00 14.13 H new ATOM 0 HB2 PRO A 9 12.714 -3.815 6.122 1.00 4.02 H new ATOM 0 HB3 PRO A 9 14.289 -3.498 5.423 1.00 4.02 H new ATOM 0 HG2 PRO A 9 13.531 -3.793 8.323 1.00 41.05 H new ATOM 0 HG3 PRO A 9 14.923 -4.442 7.479 1.00 41.05 H new ATOM 0 HD2 PRO A 9 15.105 -2.204 9.020 1.00 21.24 H new ATOM 0 HD3 PRO A 9 16.108 -2.421 7.600 1.00 21.24 H new ATOM 135 N ILE A 10 11.337 -0.403 6.298 1.00 43.41 N ATOM 136 CA ILE A 10 9.975 -0.044 6.670 1.00 15.24 C ATOM 137 C ILE A 10 9.049 -0.069 5.459 1.00 52.31 C ATOM 138 O ILE A 10 9.477 0.180 4.331 1.00 31.04 O ATOM 139 CB ILE A 10 9.917 1.352 7.318 1.00 50.53 C ATOM 140 CG1 ILE A 10 10.981 1.476 8.410 1.00 43.51 C ATOM 141 CG2 ILE A 10 8.531 1.615 7.889 1.00 64.14 C ATOM 142 CD1 ILE A 10 11.036 2.847 9.047 1.00 45.30 C ATOM 0 H ILE A 10 11.778 0.240 5.640 1.00 43.41 H new ATOM 0 HA ILE A 10 9.641 -0.786 7.395 1.00 15.24 H new ATOM 0 HB ILE A 10 10.120 2.100 6.552 1.00 50.53 H new ATOM 0 HG12 ILE A 10 10.785 0.733 9.183 1.00 43.51 H new ATOM 0 HG13 ILE A 10 11.957 1.243 7.984 1.00 43.51 H new ATOM 0 HG21 ILE A 10 8.507 2.605 8.343 1.00 64.14 H new ATOM 0 HG22 ILE A 10 7.792 1.564 7.089 1.00 64.14 H new ATOM 0 HG23 ILE A 10 8.300 0.864 8.644 1.00 64.14 H new ATOM 0 HD11 ILE A 10 11.812 2.862 9.812 1.00 45.30 H new ATOM 0 HD12 ILE A 10 11.262 3.593 8.285 1.00 45.30 H new ATOM 0 HD13 ILE A 10 10.073 3.075 9.503 1.00 45.30 H new ATOM 154 N CYS A 11 7.777 -0.369 5.699 1.00 11.21 N ATOM 155 CA CYS A 11 6.789 -0.425 4.629 1.00 74.02 C ATOM 156 C CYS A 11 5.418 0.019 5.131 1.00 54.15 C ATOM 157 O CYS A 11 4.945 -0.443 6.169 1.00 0.23 O ATOM 158 CB CYS A 11 6.701 -1.843 4.061 1.00 42.01 C ATOM 159 SG CYS A 11 7.984 -2.230 2.827 1.00 24.22 S ATOM 0 H CYS A 11 7.406 -0.577 6.626 1.00 11.21 H new ATOM 0 HA CYS A 11 7.106 0.257 3.840 1.00 74.02 H new ATOM 0 HB2 CYS A 11 6.774 -2.557 4.881 1.00 42.01 H new ATOM 0 HB3 CYS A 11 5.720 -1.980 3.605 1.00 42.01 H new ATOM 164 N PHE A 12 4.784 0.918 4.385 1.00 12.31 N ATOM 165 CA PHE A 12 3.467 1.426 4.754 1.00 64.02 C ATOM 166 C PHE A 12 2.379 0.412 4.413 1.00 13.43 C ATOM 167 O PHE A 12 2.569 -0.491 3.598 1.00 12.53 O ATOM 168 CB PHE A 12 3.189 2.750 4.039 1.00 62.23 C ATOM 169 CG PHE A 12 3.708 3.950 4.777 1.00 43.41 C ATOM 170 CD1 PHE A 12 4.553 4.853 4.151 1.00 12.21 C ATOM 171 CD2 PHE A 12 3.352 4.176 6.097 1.00 42.02 C ATOM 172 CE1 PHE A 12 5.032 5.959 4.827 1.00 0.34 C ATOM 173 CE2 PHE A 12 3.828 5.281 6.778 1.00 71.51 C ATOM 174 CZ PHE A 12 4.670 6.173 6.143 1.00 72.41 C ATOM 0 H PHE A 12 5.160 1.310 3.522 1.00 12.31 H new ATOM 0 HA PHE A 12 3.458 1.594 5.831 1.00 64.02 H new ATOM 0 HB2 PHE A 12 3.641 2.720 3.047 1.00 62.23 H new ATOM 0 HB3 PHE A 12 2.114 2.858 3.897 1.00 62.23 H new ATOM 0 HD1 PHE A 12 4.840 4.690 3.123 1.00 12.21 H new ATOM 0 HD2 PHE A 12 2.695 3.481 6.599 1.00 42.02 H new ATOM 0 HE1 PHE A 12 5.689 6.655 4.327 1.00 0.34 H new ATOM 0 HE2 PHE A 12 3.542 5.447 7.806 1.00 71.51 H new ATOM 0 HZ PHE A 12 5.044 7.036 6.674 1.00 72.41 H new ATOM 184 N PRO A 13 1.209 0.564 5.053 1.00 63.24 N ATOM 185 CA PRO A 13 0.067 -0.328 4.835 1.00 74.24 C ATOM 186 C PRO A 13 -0.553 -0.149 3.453 1.00 14.21 C ATOM 187 O PRO A 13 -0.975 -1.118 2.821 1.00 42.52 O ATOM 188 CB PRO A 13 -0.924 0.091 5.924 1.00 43.32 C ATOM 189 CG PRO A 13 -0.575 1.507 6.228 1.00 52.43 C ATOM 190 CD PRO A 13 0.912 1.618 6.037 1.00 23.22 C ATOM 0 HA PRO A 13 0.355 -1.378 4.883 1.00 74.24 H new ATOM 0 HB2 PRO A 13 -1.954 0.002 5.578 1.00 43.32 H new ATOM 0 HB3 PRO A 13 -0.830 -0.539 6.809 1.00 43.32 H new ATOM 0 HG2 PRO A 13 -1.106 2.190 5.565 1.00 52.43 H new ATOM 0 HG3 PRO A 13 -0.858 1.768 7.248 1.00 52.43 H new ATOM 0 HD2 PRO A 13 1.197 2.603 5.669 1.00 23.22 H new ATOM 0 HD3 PRO A 13 1.450 1.459 6.971 1.00 23.22 H new ATOM 198 N ASP A 14 -0.606 1.095 2.990 1.00 3.33 N ATOM 199 CA ASP A 14 -1.173 1.401 1.682 1.00 11.32 C ATOM 200 C ASP A 14 -0.487 0.588 0.589 1.00 75.03 C ATOM 201 O ASP A 14 -1.134 0.125 -0.352 1.00 32.21 O ATOM 202 CB ASP A 14 -1.041 2.895 1.382 1.00 15.33 C ATOM 203 CG ASP A 14 0.305 3.453 1.800 1.00 13.34 C ATOM 204 OD1 ASP A 14 1.267 3.336 1.012 1.00 13.03 O ATOM 205 OD2 ASP A 14 0.396 4.008 2.915 1.00 1.12 O ATOM 0 H ASP A 14 -0.263 1.908 3.501 1.00 3.33 H new ATOM 0 HA ASP A 14 -2.230 1.134 1.700 1.00 11.32 H new ATOM 0 HB2 ASP A 14 -1.185 3.062 0.315 1.00 15.33 H new ATOM 0 HB3 ASP A 14 -1.832 3.438 1.899 1.00 15.33 H new TER 210 ASP A 14