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= -0.157 (180deg=-0.157) USER MOD Single : A 4 THR OG1 : rot -79:sc= 1.33 USER MOD Single : A 5 GLN : amide:sc=-0.00351 K(o=-0.0035,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.264 0.216 -0.042 1.00 72.53 N ATOM 2 CA GLY A 1 1.959 0.394 -1.303 1.00 63.34 C ATOM 3 C GLY A 1 3.325 1.027 -1.128 1.00 23.12 C ATOM 4 O GLY A 1 4.344 0.424 -1.465 1.00 23.00 O ATOM 0 H2 GLY A 1 0.336 -0.220 -0.216 1.00 72.53 H new ATOM 0 HA2 GLY A 1 2.070 -0.573 -1.793 1.00 63.34 H new ATOM 0 HA3 GLY A 1 1.355 1.017 -1.962 1.00 63.34 H new ATOM 8 N ARG A 2 3.347 2.247 -0.600 1.00 60.52 N ATOM 9 CA ARG A 2 4.598 2.963 -0.383 1.00 61.04 C ATOM 10 C ARG A 2 5.591 2.101 0.391 1.00 12.35 C ATOM 11 O ARG A 2 5.199 1.209 1.145 1.00 44.33 O ATOM 12 CB ARG A 2 4.339 4.267 0.373 1.00 2.12 C ATOM 13 CG ARG A 2 5.467 5.278 0.248 1.00 41.22 C ATOM 14 CD ARG A 2 5.232 6.488 1.138 1.00 2.25 C ATOM 15 NE ARG A 2 4.081 7.274 0.702 1.00 44.13 N ATOM 16 CZ ARG A 2 3.537 8.245 1.427 1.00 74.15 C ATOM 17 NH1 ARG A 2 4.036 8.548 2.617 1.00 73.21 N ATOM 18 NH2 ARG A 2 2.490 8.915 0.961 1.00 45.24 N ATOM 0 H ARG A 2 2.513 2.760 -0.315 1.00 60.52 H new ATOM 0 HA ARG A 2 5.028 3.195 -1.357 1.00 61.04 H new ATOM 0 HB2 ARG A 2 3.418 4.716 0.002 1.00 2.12 H new ATOM 0 HB3 ARG A 2 4.181 4.040 1.427 1.00 2.12 H new ATOM 0 HG2 ARG A 2 6.412 4.806 0.517 1.00 41.22 H new ATOM 0 HG3 ARG A 2 5.555 5.600 -0.790 1.00 41.22 H new ATOM 0 HD2 ARG A 2 5.077 6.158 2.165 1.00 2.25 H new ATOM 0 HD3 ARG A 2 6.122 7.117 1.136 1.00 2.25 H new ATOM 0 HE ARG A 2 3.672 7.066 -0.209 1.00 44.13 H new ATOM 0 HH11 ARG A 2 4.840 8.035 2.979 1.00 73.21 H new ATOM 0 HH12 ARG A 2 3.616 9.294 3.171 1.00 73.21 H new ATOM 0 HH21 ARG A 2 2.103 8.684 0.046 1.00 45.24 H new ATOM 0 HH22 ARG A 2 2.073 9.661 1.518 1.00 45.24 H new ATOM 32 N CYS A 3 6.877 2.374 0.201 1.00 24.30 N ATOM 33 CA CYS A 3 7.927 1.624 0.880 1.00 30.23 C ATOM 34 C CYS A 3 9.245 2.393 0.860 1.00 61.54 C ATOM 35 O CYS A 3 9.420 3.328 0.078 1.00 14.10 O ATOM 36 CB CYS A 3 8.112 0.255 0.223 1.00 71.23 C ATOM 37 SG CYS A 3 8.762 -1.026 1.343 1.00 71.42 S ATOM 0 H CYS A 3 7.218 3.110 -0.418 1.00 24.30 H new ATOM 0 HA CYS A 3 7.625 1.483 1.918 1.00 30.23 H new ATOM 0 HB2 CYS A 3 7.153 -0.078 -0.175 1.00 71.23 H new ATOM 0 HB3 CYS A 3 8.790 0.359 -0.624 1.00 71.23 H new ATOM 42 N THR A 4 10.172 1.991 1.724 1.00 13.03 N ATOM 43 CA THR A 4 11.473 2.641 1.807 1.00 43.43 C ATOM 44 C THR A 4 12.573 1.744 1.251 1.00 74.34 C ATOM 45 O THR A 4 12.875 0.695 1.818 1.00 25.34 O ATOM 46 CB THR A 4 11.821 3.020 3.259 1.00 41.44 C ATOM 47 OG1 THR A 4 11.851 1.846 4.078 1.00 50.33 O ATOM 48 CG2 THR A 4 10.809 4.009 3.817 1.00 33.11 C ATOM 0 H THR A 4 10.045 1.217 2.377 1.00 13.03 H new ATOM 0 HA THR A 4 11.410 3.549 1.207 1.00 43.43 H new ATOM 0 HB THR A 4 12.805 3.490 3.263 1.00 41.44 H new ATOM 0 HG1 THR A 4 10.935 1.586 4.310 1.00 50.33 H new ATOM 0 HG21 THR A 4 11.075 4.262 4.843 1.00 33.11 H new ATOM 0 HG22 THR A 4 10.810 4.913 3.208 1.00 33.11 H new ATOM 0 HG23 THR A 4 9.815 3.561 3.800 1.00 33.11 H new ATOM 56 N GLN A 5 13.167 2.163 0.138 1.00 14.10 N ATOM 57 CA GLN A 5 14.233 1.395 -0.494 1.00 40.51 C ATOM 58 C GLN A 5 15.436 1.269 0.434 1.00 5.12 C ATOM 59 O GLN A 5 16.025 0.196 0.561 1.00 34.40 O ATOM 60 CB GLN A 5 14.655 2.055 -1.808 1.00 73.13 C ATOM 61 CG GLN A 5 15.069 3.509 -1.654 1.00 11.32 C ATOM 62 CD GLN A 5 15.332 4.186 -2.985 1.00 33.12 C ATOM 63 OE1 GLN A 5 14.900 3.707 -4.034 1.00 32.23 O ATOM 64 NE2 GLN A 5 16.043 5.307 -2.949 1.00 61.53 N ATOM 0 H GLN A 5 12.928 3.030 -0.344 1.00 14.10 H new ATOM 0 HA GLN A 5 13.852 0.395 -0.703 1.00 40.51 H new ATOM 0 HB2 GLN A 5 15.485 1.493 -2.237 1.00 73.13 H new ATOM 0 HB3 GLN A 5 13.829 1.994 -2.517 1.00 73.13 H new ATOM 0 HG2 GLN A 5 14.286 4.051 -1.123 1.00 11.32 H new ATOM 0 HG3 GLN A 5 15.967 3.564 -1.039 1.00 11.32 H new ATOM 0 HE21 GLN A 5 16.381 5.668 -2.057 1.00 61.53 H new ATOM 0 HE22 GLN A 5 16.251 5.807 -3.813 1.00 61.53 H new ATOM 73 N ALA A 6 15.797 2.373 1.081 1.00 63.33 N ATOM 74 CA ALA A 6 16.930 2.385 1.999 1.00 74.44 C ATOM 75 C ALA A 6 16.468 2.211 3.442 1.00 65.44 C ATOM 76 O ALA A 6 15.404 2.695 3.825 1.00 34.33 O ATOM 77 CB ALA A 6 17.718 3.677 1.847 1.00 65.23 C ATOM 0 H ALA A 6 15.321 3.270 0.986 1.00 63.33 H new ATOM 0 HA ALA A 6 17.579 1.545 1.749 1.00 74.44 H new ATOM 0 HB1 ALA A 6 18.561 3.673 2.538 1.00 65.23 H new ATOM 0 HB2 ALA A 6 18.087 3.760 0.825 1.00 65.23 H new ATOM 0 HB3 ALA A 6 17.071 4.526 2.069 1.00 65.23 H new ATOM 83 N TRP A 7 17.276 1.517 4.236 1.00 74.12 N ATOM 84 CA TRP A 7 16.949 1.279 5.637 1.00 30.43 C ATOM 85 C TRP A 7 16.655 2.590 6.358 1.00 24.43 C ATOM 86 O TRP A 7 17.023 3.672 5.902 1.00 40.41 O ATOM 87 CB TRP A 7 18.098 0.546 6.333 1.00 53.05 C ATOM 88 CG TRP A 7 17.938 -0.944 6.334 1.00 75.23 C ATOM 89 CD1 TRP A 7 17.448 -1.717 5.319 1.00 5.32 C ATOM 90 CD2 TRP A 7 18.266 -1.840 7.401 1.00 74.52 C ATOM 91 NE1 TRP A 7 17.453 -3.039 5.691 1.00 32.45 N ATOM 92 CE2 TRP A 7 17.950 -3.142 6.964 1.00 42.14 C ATOM 93 CE3 TRP A 7 18.797 -1.671 8.682 1.00 11.21 C ATOM 94 CZ2 TRP A 7 18.148 -4.264 7.764 1.00 61.03 C ATOM 95 CZ3 TRP A 7 18.992 -2.786 9.475 1.00 5.51 C ATOM 96 CH2 TRP A 7 18.670 -4.069 9.014 1.00 54.43 C ATOM 0 H TRP A 7 18.161 1.110 3.934 1.00 74.12 H new ATOM 0 HA TRP A 7 16.055 0.657 5.675 1.00 30.43 H new ATOM 0 HB2 TRP A 7 19.035 0.803 5.840 1.00 53.05 H new ATOM 0 HB3 TRP A 7 18.173 0.897 7.362 1.00 53.05 H new ATOM 0 HD1 TRP A 7 17.107 -1.343 4.365 1.00 5.32 H new ATOM 0 HE1 TRP A 7 17.138 -3.818 5.113 1.00 32.45 H new ATOM 0 HE3 TRP A 7 19.051 -0.686 9.046 1.00 11.21 H new ATOM 0 HZ2 TRP A 7 17.898 -5.254 7.411 1.00 61.03 H new ATOM 0 HZ3 TRP A 7 19.400 -2.666 10.468 1.00 5.51 H new ATOM 0 HH2 TRP A 7 18.837 -4.920 9.657 1.00 54.43 H new ATOM 107 N PRO A 8 15.977 2.493 7.512 1.00 45.04 N ATOM 108 CA PRO A 8 15.534 1.210 8.064 1.00 22.33 C ATOM 109 C PRO A 8 14.416 0.579 7.241 1.00 44.01 C ATOM 110 O PRO A 8 13.818 1.214 6.372 1.00 2.33 O ATOM 111 CB PRO A 8 15.026 1.581 9.460 1.00 64.12 C ATOM 112 CG PRO A 8 14.638 3.015 9.352 1.00 10.14 C ATOM 113 CD PRO A 8 15.591 3.629 8.365 1.00 51.43 C ATOM 0 HA PRO A 8 16.335 0.471 8.069 1.00 22.33 H new ATOM 0 HB2 PRO A 8 14.177 0.962 9.750 1.00 64.12 H new ATOM 0 HB3 PRO A 8 15.799 1.436 10.214 1.00 64.12 H new ATOM 0 HG2 PRO A 8 13.607 3.116 9.013 1.00 10.14 H new ATOM 0 HG3 PRO A 8 14.705 3.511 10.320 1.00 10.14 H new ATOM 0 HD2 PRO A 8 15.116 4.422 7.787 1.00 51.43 H new ATOM 0 HD3 PRO A 8 16.455 4.070 8.862 1.00 51.43 H new ATOM 121 N PRO A 9 14.126 -0.701 7.518 1.00 14.43 N ATOM 122 CA PRO A 9 13.077 -1.445 6.815 1.00 51.35 C ATOM 123 C PRO A 9 11.679 -0.948 7.166 1.00 34.53 C ATOM 124 O PRO A 9 10.995 -1.534 8.007 1.00 44.10 O ATOM 125 CB PRO A 9 13.273 -2.882 7.303 1.00 32.02 C ATOM 126 CG PRO A 9 13.930 -2.744 8.633 1.00 14.32 C ATOM 127 CD PRO A 9 14.798 -1.520 8.541 1.00 40.41 C ATOM 0 HA PRO A 9 13.154 -1.334 5.733 1.00 51.35 H new ATOM 0 HB2 PRO A 9 12.321 -3.406 7.384 1.00 32.02 H new ATOM 0 HB3 PRO A 9 13.893 -3.454 6.612 1.00 32.02 H new ATOM 0 HG2 PRO A 9 13.189 -2.638 9.425 1.00 14.32 H new ATOM 0 HG3 PRO A 9 14.524 -3.627 8.868 1.00 14.32 H new ATOM 0 HD2 PRO A 9 14.860 -0.999 9.496 1.00 40.41 H new ATOM 0 HD3 PRO A 9 15.817 -1.771 8.248 1.00 40.41 H new ATOM 135 N ILE A 10 11.259 0.133 6.518 1.00 60.21 N ATOM 136 CA ILE A 10 9.941 0.706 6.762 1.00 62.22 C ATOM 137 C ILE A 10 9.078 0.654 5.506 1.00 42.34 C ATOM 138 O ILE A 10 9.324 1.378 4.540 1.00 12.01 O ATOM 139 CB ILE A 10 10.042 2.166 7.242 1.00 63.30 C ATOM 140 CG1 ILE A 10 10.935 2.257 8.481 1.00 3.30 C ATOM 141 CG2 ILE A 10 8.658 2.723 7.538 1.00 71.01 C ATOM 142 CD1 ILE A 10 10.381 1.521 9.681 1.00 43.41 C ATOM 0 H ILE A 10 11.812 0.630 5.820 1.00 60.21 H new ATOM 0 HA ILE A 10 9.476 0.106 7.544 1.00 62.22 H new ATOM 0 HB ILE A 10 10.491 2.764 6.449 1.00 63.30 H new ATOM 0 HG12 ILE A 10 11.919 1.854 8.240 1.00 3.30 H new ATOM 0 HG13 ILE A 10 11.075 3.306 8.741 1.00 3.30 H new ATOM 0 HG21 ILE A 10 8.746 3.755 7.876 1.00 71.01 H new ATOM 0 HG22 ILE A 10 8.051 2.688 6.634 1.00 71.01 H new ATOM 0 HG23 ILE A 10 8.184 2.125 8.317 1.00 71.01 H new ATOM 0 HD11 ILE A 10 11.066 1.629 10.522 1.00 43.41 H new ATOM 0 HD12 ILE A 10 9.410 1.939 9.948 1.00 43.41 H new ATOM 0 HD13 ILE A 10 10.267 0.464 9.439 1.00 43.41 H new ATOM 154 N CYS A 11 8.065 -0.205 5.526 1.00 71.15 N ATOM 155 CA CYS A 11 7.163 -0.351 4.389 1.00 21.24 C ATOM 156 C CYS A 11 5.725 -0.039 4.793 1.00 71.12 C ATOM 157 O CYS A 11 5.232 -0.534 5.807 1.00 53.42 O ATOM 158 CB CYS A 11 7.249 -1.770 3.823 1.00 51.34 C ATOM 159 SG CYS A 11 6.983 -1.869 2.023 1.00 2.31 S ATOM 0 H CYS A 11 7.848 -0.811 6.317 1.00 71.15 H new ATOM 0 HA CYS A 11 7.468 0.359 3.620 1.00 21.24 H new ATOM 0 HB2 CYS A 11 8.229 -2.185 4.058 1.00 51.34 H new ATOM 0 HB3 CYS A 11 6.510 -2.395 4.324 1.00 51.34 H new ATOM 164 N PHE A 12 5.057 0.785 3.992 1.00 61.42 N ATOM 165 CA PHE A 12 3.676 1.164 4.265 1.00 72.21 C ATOM 166 C PHE A 12 2.719 0.030 3.907 1.00 65.04 C ATOM 167 O PHE A 12 3.051 -0.878 3.144 1.00 21.23 O ATOM 168 CB PHE A 12 3.306 2.425 3.481 1.00 62.31 C ATOM 169 CG PHE A 12 3.633 3.699 4.206 1.00 63.20 C ATOM 170 CD1 PHE A 12 4.944 4.136 4.309 1.00 21.45 C ATOM 171 CD2 PHE A 12 2.630 4.459 4.785 1.00 50.45 C ATOM 172 CE1 PHE A 12 5.249 5.308 4.976 1.00 74.23 C ATOM 173 CE2 PHE A 12 2.928 5.632 5.451 1.00 3.55 C ATOM 174 CZ PHE A 12 4.239 6.057 5.548 1.00 23.43 C ATOM 0 H PHE A 12 5.450 1.203 3.149 1.00 61.42 H new ATOM 0 HA PHE A 12 3.586 1.368 5.332 1.00 72.21 H new ATOM 0 HB2 PHE A 12 3.830 2.416 2.525 1.00 62.31 H new ATOM 0 HB3 PHE A 12 2.239 2.406 3.260 1.00 62.31 H new ATOM 0 HD1 PHE A 12 5.737 3.554 3.863 1.00 21.45 H new ATOM 0 HD2 PHE A 12 1.603 4.131 4.715 1.00 50.45 H new ATOM 0 HE1 PHE A 12 6.275 5.637 5.050 1.00 74.23 H new ATOM 0 HE2 PHE A 12 2.136 6.217 5.896 1.00 3.55 H new ATOM 0 HZ PHE A 12 4.474 6.973 6.070 1.00 23.43 H new ATOM 184 N PRO A 13 1.503 0.082 4.470 1.00 42.23 N ATOM 185 CA PRO A 13 0.473 -0.932 4.225 1.00 4.20 C ATOM 186 C PRO A 13 -0.075 -0.870 2.803 1.00 24.33 C ATOM 187 O PRO A 13 -0.210 -1.896 2.135 1.00 14.44 O ATOM 188 CB PRO A 13 -0.620 -0.578 5.235 1.00 15.55 C ATOM 189 CG PRO A 13 -0.438 0.878 5.497 1.00 61.33 C ATOM 190 CD PRO A 13 1.040 1.136 5.388 1.00 34.32 C ATOM 0 HA PRO A 13 0.863 -1.944 4.335 1.00 4.20 H new ATOM 0 HB2 PRO A 13 -1.612 -0.787 4.834 1.00 15.55 H new ATOM 0 HB3 PRO A 13 -0.517 -1.161 6.150 1.00 15.55 H new ATOM 0 HG2 PRO A 13 -0.993 1.477 4.775 1.00 61.33 H new ATOM 0 HG3 PRO A 13 -0.809 1.146 6.486 1.00 61.33 H new ATOM 0 HD2 PRO A 13 1.246 2.131 4.994 1.00 34.32 H new ATOM 0 HD3 PRO A 13 1.532 1.069 6.358 1.00 34.32 H new ATOM 198 N ASP A 14 -0.387 0.337 2.347 1.00 52.34 N ATOM 199 CA ASP A 14 -0.919 0.532 1.003 1.00 51.42 C ATOM 200 C ASP A 14 -0.028 -0.139 -0.037 1.00 62.22 C ATOM 201 O ASP A 14 -0.431 -1.108 -0.682 1.00 31.53 O ATOM 202 CB ASP A 14 -1.049 2.025 0.694 1.00 24.23 C ATOM 203 CG ASP A 14 0.124 2.829 1.220 1.00 23.31 C ATOM 204 OD1 ASP A 14 0.972 3.247 0.403 1.00 75.30 O ATOM 205 OD2 ASP A 14 0.195 3.040 2.449 1.00 53.54 O ATOM 0 H ASP A 14 -0.281 1.195 2.888 1.00 52.34 H new ATOM 0 HA ASP A 14 -1.906 0.073 0.960 1.00 51.42 H new ATOM 0 HB2 ASP A 14 -1.127 2.165 -0.384 1.00 24.23 H new ATOM 0 HB3 ASP A 14 -1.972 2.405 1.132 1.00 24.23 H new TER 210 ASP A 14