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 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -60:sc= 1.39 USER MOD Single : A 5 GLN : amide:sc= -0.727 X(o=-0.73,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.886 0.432 0.257 1.00 73.41 N ATOM 2 CA GLY A 1 1.536 0.281 -1.032 1.00 0.33 C ATOM 3 C GLY A 1 2.974 0.760 -1.015 1.00 1.22 C ATOM 4 O GLY A 1 3.901 -0.032 -1.184 1.00 2.02 O ATOM 0 H2 GLY A 1 -0.094 0.091 0.194 1.00 73.41 H new ATOM 0 HA2 GLY A 1 1.509 -0.768 -1.329 1.00 0.33 H new ATOM 0 HA3 GLY A 1 0.979 0.840 -1.784 1.00 0.33 H new ATOM 8 N ARG A 2 3.161 2.060 -0.812 1.00 12.31 N ATOM 9 CA ARG A 2 4.496 2.644 -0.777 1.00 23.04 C ATOM 10 C ARG A 2 5.385 1.909 0.223 1.00 14.21 C ATOM 11 O ARG A 2 4.895 1.309 1.180 1.00 23.25 O ATOM 12 CB ARG A 2 4.418 4.127 -0.412 1.00 2.54 C ATOM 13 CG ARG A 2 5.764 4.833 -0.439 1.00 2.10 C ATOM 14 CD ARG A 2 5.624 6.284 -0.873 1.00 32.15 C ATOM 15 NE ARG A 2 4.659 7.010 -0.051 1.00 23.14 N ATOM 16 CZ ARG A 2 4.484 8.325 -0.113 1.00 13.24 C ATOM 17 NH1 ARG A 2 5.203 9.054 -0.954 1.00 44.50 N ATOM 18 NH2 ARG A 2 3.586 8.913 0.668 1.00 42.42 N ATOM 0 H ARG A 2 2.404 2.729 -0.669 1.00 12.31 H new ATOM 0 HA ARG A 2 4.935 2.544 -1.770 1.00 23.04 H new ATOM 0 HB2 ARG A 2 3.741 4.628 -1.104 1.00 2.54 H new ATOM 0 HB3 ARG A 2 3.986 4.225 0.584 1.00 2.54 H new ATOM 0 HG2 ARG A 2 6.218 4.790 0.551 1.00 2.10 H new ATOM 0 HG3 ARG A 2 6.436 4.311 -1.121 1.00 2.10 H new ATOM 0 HD2 ARG A 2 6.595 6.776 -0.812 1.00 32.15 H new ATOM 0 HD3 ARG A 2 5.312 6.322 -1.917 1.00 32.15 H new ATOM 0 HE ARG A 2 4.089 6.478 0.606 1.00 23.14 H new ATOM 0 HH11 ARG A 2 5.893 8.605 -1.556 1.00 44.50 H new ATOM 0 HH12 ARG A 2 5.066 10.064 -0.999 1.00 44.50 H new ATOM 0 HH21 ARG A 2 3.030 8.355 1.316 1.00 42.42 H new ATOM 0 HH22 ARG A 2 3.452 9.923 0.620 1.00 42.42 H new ATOM 32 N CYS A 3 6.692 1.960 -0.006 1.00 44.50 N ATOM 33 CA CYS A 3 7.650 1.300 0.873 1.00 72.32 C ATOM 34 C CYS A 3 8.964 2.074 0.926 1.00 73.10 C ATOM 35 O CYS A 3 9.198 2.978 0.123 1.00 1.24 O ATOM 36 CB CYS A 3 7.907 -0.131 0.397 1.00 63.42 C ATOM 37 SG CYS A 3 6.655 -1.335 0.947 1.00 2.33 S ATOM 0 H CYS A 3 7.113 2.452 -0.794 1.00 44.50 H new ATOM 0 HA CYS A 3 7.225 1.272 1.876 1.00 72.32 H new ATOM 0 HB2 CYS A 3 7.948 -0.138 -0.692 1.00 63.42 H new ATOM 0 HB3 CYS A 3 8.885 -0.451 0.755 1.00 63.42 H new ATOM 42 N THR A 4 9.819 1.713 1.877 1.00 21.44 N ATOM 43 CA THR A 4 11.109 2.373 2.037 1.00 74.32 C ATOM 44 C THR A 4 12.230 1.545 1.419 1.00 51.21 C ATOM 45 O THR A 4 12.238 0.319 1.524 1.00 3.12 O ATOM 46 CB THR A 4 11.431 2.625 3.522 1.00 53.33 C ATOM 47 OG1 THR A 4 11.518 1.380 4.223 1.00 64.22 O ATOM 48 CG2 THR A 4 10.366 3.501 4.165 1.00 43.20 C ATOM 0 H THR A 4 9.641 0.966 2.549 1.00 21.44 H new ATOM 0 HA THR A 4 11.041 3.330 1.520 1.00 74.32 H new ATOM 0 HB THR A 4 12.389 3.142 3.580 1.00 53.33 H new ATOM 0 HG1 THR A 4 10.661 0.908 4.160 1.00 64.22 H new ATOM 0 HG21 THR A 4 10.614 3.665 5.213 1.00 43.20 H new ATOM 0 HG22 THR A 4 10.322 4.459 3.648 1.00 43.20 H new ATOM 0 HG23 THR A 4 9.397 3.006 4.095 1.00 43.20 H new ATOM 56 N GLN A 5 13.174 2.224 0.775 1.00 23.24 N ATOM 57 CA GLN A 5 14.301 1.550 0.141 1.00 73.43 C ATOM 58 C GLN A 5 15.480 1.439 1.101 1.00 44.30 C ATOM 59 O GLN A 5 16.205 0.444 1.098 1.00 13.41 O ATOM 60 CB GLN A 5 14.725 2.300 -1.123 1.00 71.42 C ATOM 61 CG GLN A 5 13.612 2.440 -2.149 1.00 43.44 C ATOM 62 CD GLN A 5 12.665 3.580 -1.830 1.00 40.25 C ATOM 63 OE1 GLN A 5 11.549 3.362 -1.357 1.00 64.32 O ATOM 64 NE2 GLN A 5 13.105 4.806 -2.088 1.00 44.14 N ATOM 0 H GLN A 5 13.181 3.239 0.679 1.00 23.24 H new ATOM 0 HA GLN A 5 13.983 0.544 -0.132 1.00 73.43 H new ATOM 0 HB2 GLN A 5 15.079 3.293 -0.845 1.00 71.42 H new ATOM 0 HB3 GLN A 5 15.566 1.778 -1.580 1.00 71.42 H new ATOM 0 HG2 GLN A 5 14.049 2.601 -3.134 1.00 43.44 H new ATOM 0 HG3 GLN A 5 13.049 1.508 -2.198 1.00 43.44 H new ATOM 0 HE21 GLN A 5 14.037 4.941 -2.480 1.00 44.14 H new ATOM 0 HE22 GLN A 5 12.511 5.612 -1.894 1.00 44.14 H new ATOM 73 N ALA A 6 15.668 2.468 1.921 1.00 14.21 N ATOM 74 CA ALA A 6 16.758 2.486 2.888 1.00 64.12 C ATOM 75 C ALA A 6 16.322 1.884 4.219 1.00 12.53 C ATOM 76 O ALA A 6 15.308 2.287 4.790 1.00 71.31 O ATOM 77 CB ALA A 6 17.263 3.907 3.089 1.00 53.45 C ATOM 0 H ALA A 6 15.079 3.300 1.935 1.00 14.21 H new ATOM 0 HA ALA A 6 17.570 1.876 2.493 1.00 64.12 H new ATOM 0 HB1 ALA A 6 18.077 3.905 3.814 1.00 53.45 H new ATOM 0 HB2 ALA A 6 17.624 4.303 2.140 1.00 53.45 H new ATOM 0 HB3 ALA A 6 16.451 4.533 3.458 1.00 53.45 H new ATOM 83 N TRP A 7 17.092 0.920 4.708 1.00 24.40 N ATOM 84 CA TRP A 7 16.784 0.262 5.973 1.00 52.21 C ATOM 85 C TRP A 7 16.561 1.287 7.079 1.00 14.51 C ATOM 86 O TRP A 7 17.041 2.419 7.015 1.00 55.51 O ATOM 87 CB TRP A 7 17.914 -0.691 6.365 1.00 71.23 C ATOM 88 CG TRP A 7 19.272 -0.061 6.300 1.00 42.03 C ATOM 89 CD1 TRP A 7 20.111 -0.031 5.223 1.00 62.44 C ATOM 90 CD2 TRP A 7 19.948 0.628 7.357 1.00 44.42 C ATOM 91 NE1 TRP A 7 21.269 0.635 5.546 1.00 35.05 N ATOM 92 CE2 TRP A 7 21.193 1.050 6.850 1.00 40.35 C ATOM 93 CE3 TRP A 7 19.623 0.932 8.681 1.00 1.24 C ATOM 94 CZ2 TRP A 7 22.110 1.758 7.622 1.00 21.11 C ATOM 95 CZ3 TRP A 7 20.534 1.634 9.447 1.00 45.21 C ATOM 96 CH2 TRP A 7 21.766 2.041 8.916 1.00 55.53 C ATOM 0 H TRP A 7 17.935 0.576 4.248 1.00 24.40 H new ATOM 0 HA TRP A 7 15.865 -0.310 5.842 1.00 52.21 H new ATOM 0 HB2 TRP A 7 17.738 -1.055 7.377 1.00 71.23 H new ATOM 0 HB3 TRP A 7 17.892 -1.559 5.706 1.00 71.23 H new ATOM 0 HD1 TRP A 7 19.896 -0.467 4.259 1.00 62.44 H new ATOM 0 HE1 TRP A 7 22.057 0.794 4.918 1.00 35.05 H new ATOM 0 HE3 TRP A 7 18.676 0.624 9.099 1.00 1.24 H new ATOM 0 HZ2 TRP A 7 23.059 2.073 7.214 1.00 21.11 H new ATOM 0 HZ3 TRP A 7 20.293 1.873 10.472 1.00 45.21 H new ATOM 0 HH2 TRP A 7 22.457 2.588 9.540 1.00 55.53 H new ATOM 107 N PRO A 8 15.815 0.885 8.119 1.00 25.11 N ATOM 108 CA PRO A 8 15.239 -0.460 8.206 1.00 14.12 C ATOM 109 C PRO A 8 14.119 -0.677 7.194 1.00 11.11 C ATOM 110 O PRO A 8 13.615 0.263 6.578 1.00 21.24 O ATOM 111 CB PRO A 8 14.688 -0.518 9.633 1.00 21.03 C ATOM 112 CG PRO A 8 14.426 0.903 9.996 1.00 33.22 C ATOM 113 CD PRO A 8 15.478 1.712 9.290 1.00 62.20 C ATOM 0 HA PRO A 8 15.975 -1.234 7.986 1.00 14.12 H new ATOM 0 HB2 PRO A 8 13.776 -1.114 9.681 1.00 21.03 H new ATOM 0 HB3 PRO A 8 15.404 -0.975 10.316 1.00 21.03 H new ATOM 0 HG2 PRO A 8 13.426 1.207 9.685 1.00 33.22 H new ATOM 0 HG3 PRO A 8 14.482 1.047 11.075 1.00 33.22 H new ATOM 0 HD2 PRO A 8 15.101 2.691 8.995 1.00 62.20 H new ATOM 0 HD3 PRO A 8 16.347 1.883 9.925 1.00 62.20 H new ATOM 121 N PRO A 9 13.718 -1.945 7.016 1.00 2.44 N ATOM 122 CA PRO A 9 12.653 -2.314 6.080 1.00 74.10 C ATOM 123 C PRO A 9 11.280 -1.843 6.548 1.00 1.32 C ATOM 124 O PRO A 9 10.501 -2.621 7.100 1.00 43.32 O ATOM 125 CB PRO A 9 12.714 -3.843 6.058 1.00 30.54 C ATOM 126 CG PRO A 9 13.312 -4.217 7.371 1.00 74.11 C ATOM 127 CD PRO A 9 14.274 -3.115 7.717 1.00 41.35 C ATOM 0 HA PRO A 9 12.793 -1.854 5.102 1.00 74.10 H new ATOM 0 HB2 PRO A 9 11.722 -4.277 5.937 1.00 30.54 H new ATOM 0 HB3 PRO A 9 13.323 -4.203 5.229 1.00 30.54 H new ATOM 0 HG2 PRO A 9 12.542 -4.317 8.136 1.00 74.11 H new ATOM 0 HG3 PRO A 9 13.825 -5.177 7.307 1.00 74.11 H new ATOM 0 HD2 PRO A 9 14.327 -2.951 8.793 1.00 41.35 H new ATOM 0 HD3 PRO A 9 15.285 -3.343 7.379 1.00 41.35 H new ATOM 135 N ILE A 10 10.990 -0.565 6.324 1.00 24.44 N ATOM 136 CA ILE A 10 9.711 0.008 6.722 1.00 12.24 C ATOM 137 C ILE A 10 8.773 0.142 5.527 1.00 30.04 C ATOM 138 O ILE A 10 8.986 0.977 4.648 1.00 55.03 O ATOM 139 CB ILE A 10 9.893 1.391 7.375 1.00 14.14 C ATOM 140 CG1 ILE A 10 10.884 1.304 8.537 1.00 1.34 C ATOM 141 CG2 ILE A 10 8.553 1.931 7.854 1.00 21.00 C ATOM 142 CD1 ILE A 10 10.473 0.320 9.610 1.00 1.22 C ATOM 0 H ILE A 10 11.624 0.092 5.869 1.00 24.44 H new ATOM 0 HA ILE A 10 9.272 -0.674 7.450 1.00 12.24 H new ATOM 0 HB ILE A 10 10.295 2.078 6.630 1.00 14.14 H new ATOM 0 HG12 ILE A 10 11.862 1.019 8.149 1.00 1.34 H new ATOM 0 HG13 ILE A 10 10.994 2.292 8.984 1.00 1.34 H new ATOM 0 HG21 ILE A 10 8.698 2.909 8.313 1.00 21.00 H new ATOM 0 HG22 ILE A 10 7.875 2.025 7.006 1.00 21.00 H new ATOM 0 HG23 ILE A 10 8.125 1.246 8.586 1.00 21.00 H new ATOM 0 HD11 ILE A 10 11.222 0.311 10.402 1.00 1.22 H new ATOM 0 HD12 ILE A 10 9.510 0.616 10.025 1.00 1.22 H new ATOM 0 HD13 ILE A 10 10.391 -0.677 9.177 1.00 1.22 H new ATOM 154 N CYS A 11 7.733 -0.685 5.503 1.00 62.01 N ATOM 155 CA CYS A 11 6.760 -0.659 4.417 1.00 25.43 C ATOM 156 C CYS A 11 5.431 -0.081 4.892 1.00 14.21 C ATOM 157 O CYS A 11 4.900 -0.484 5.928 1.00 42.45 O ATOM 158 CB CYS A 11 6.547 -2.069 3.863 1.00 71.14 C ATOM 159 SG CYS A 11 7.579 -2.462 2.414 1.00 21.40 S ATOM 0 H CYS A 11 7.542 -1.382 6.223 1.00 62.01 H new ATOM 0 HA CYS A 11 7.152 -0.020 3.626 1.00 25.43 H new ATOM 0 HB2 CYS A 11 6.755 -2.793 4.651 1.00 71.14 H new ATOM 0 HB3 CYS A 11 5.498 -2.186 3.591 1.00 71.14 H new ATOM 164 N PHE A 12 4.897 0.866 4.127 1.00 1.14 N ATOM 165 CA PHE A 12 3.630 1.501 4.469 1.00 13.15 C ATOM 166 C PHE A 12 2.458 0.568 4.179 1.00 71.11 C ATOM 167 O PHE A 12 2.569 -0.390 3.414 1.00 44.05 O ATOM 168 CB PHE A 12 3.462 2.807 3.689 1.00 22.33 C ATOM 169 CG PHE A 12 4.003 4.009 4.409 1.00 34.14 C ATOM 170 CD1 PHE A 12 5.313 4.033 4.859 1.00 71.30 C ATOM 171 CD2 PHE A 12 3.200 5.115 4.637 1.00 11.13 C ATOM 172 CE1 PHE A 12 5.814 5.138 5.522 1.00 75.43 C ATOM 173 CE2 PHE A 12 3.695 6.223 5.299 1.00 60.10 C ATOM 174 CZ PHE A 12 5.003 6.234 5.743 1.00 70.32 C ATOM 0 H PHE A 12 5.322 1.210 3.266 1.00 1.14 H new ATOM 0 HA PHE A 12 3.640 1.722 5.536 1.00 13.15 H new ATOM 0 HB2 PHE A 12 3.965 2.713 2.726 1.00 22.33 H new ATOM 0 HB3 PHE A 12 2.403 2.964 3.482 1.00 22.33 H new ATOM 0 HD1 PHE A 12 5.951 3.178 4.690 1.00 71.30 H new ATOM 0 HD2 PHE A 12 2.176 5.111 4.294 1.00 11.13 H new ATOM 0 HE1 PHE A 12 6.838 5.144 5.866 1.00 75.43 H new ATOM 0 HE2 PHE A 12 3.059 7.080 5.469 1.00 60.10 H new ATOM 0 HZ PHE A 12 5.391 7.098 6.262 1.00 70.32 H new ATOM 184 N PRO A 13 1.306 0.853 4.805 1.00 63.52 N ATOM 185 CA PRO A 13 0.091 0.051 4.630 1.00 42.31 C ATOM 186 C PRO A 13 -0.512 0.210 3.238 1.00 32.45 C ATOM 187 O PRO A 13 -1.092 -0.729 2.692 1.00 21.35 O ATOM 188 CB PRO A 13 -0.859 0.611 5.692 1.00 43.24 C ATOM 189 CG PRO A 13 -0.390 2.006 5.921 1.00 1.45 C ATOM 190 CD PRO A 13 1.101 1.979 5.731 1.00 24.21 C ATOM 0 HA PRO A 13 0.287 -1.016 4.734 1.00 42.31 H new ATOM 0 HB2 PRO A 13 -1.893 0.592 5.348 1.00 43.24 H new ATOM 0 HB3 PRO A 13 -0.818 0.024 6.609 1.00 43.24 H new ATOM 0 HG2 PRO A 13 -0.860 2.696 5.220 1.00 1.45 H new ATOM 0 HG3 PRO A 13 -0.649 2.345 6.924 1.00 1.45 H new ATOM 0 HD2 PRO A 13 1.470 2.916 5.313 1.00 24.21 H new ATOM 0 HD3 PRO A 13 1.624 1.824 6.675 1.00 24.21 H new ATOM 198 N ASP A 14 -0.372 1.402 2.670 1.00 22.01 N ATOM 199 CA ASP A 14 -0.902 1.683 1.341 1.00 61.42 C ATOM 200 C ASP A 14 -0.430 0.637 0.336 1.00 62.24 C ATOM 201 O ASP A 14 -1.240 -0.061 -0.275 1.00 72.45 O ATOM 202 CB ASP A 14 -0.475 3.078 0.882 1.00 32.13 C ATOM 203 CG ASP A 14 -0.631 3.269 -0.614 1.00 30.44 C ATOM 204 OD1 ASP A 14 0.348 3.020 -1.349 1.00 13.51 O ATOM 205 OD2 ASP A 14 -1.732 3.665 -1.049 1.00 40.22 O ATOM 0 H ASP A 14 0.104 2.190 3.109 1.00 22.01 H new ATOM 0 HA ASP A 14 -1.990 1.644 1.395 1.00 61.42 H new ATOM 0 HB2 ASP A 14 -1.070 3.827 1.405 1.00 32.13 H new ATOM 0 HB3 ASP A 14 0.565 3.246 1.160 1.00 32.13 H new TER 210 ASP A 14