USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.999 USER MOD Single : A 4 SER OG : rot -98:sc= 0.0561 USER MOD Single : A 10 HIS : no HD1:sc= -0.641 K(o=-0.64,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.026 -1.029 2.733 1.00 14.41 N ATOM 2 CA CYS A 1 -0.090 0.060 2.482 1.00 55.02 C ATOM 3 C CYS A 1 1.204 -0.143 3.266 1.00 71.21 C ATOM 4 O CYS A 1 1.189 -0.260 4.492 1.00 54.22 O ATOM 5 CB CYS A 1 -0.722 1.401 2.858 1.00 50.10 C ATOM 6 SG CYS A 1 -0.028 2.827 1.962 1.00 74.14 S ATOM 0 H3 CYS A 1 -1.898 -0.869 2.189 1.00 14.41 H new ATOM 0 HA CYS A 1 0.147 0.064 1.418 1.00 55.02 H new ATOM 0 HB2 CYS A 1 -1.794 1.352 2.666 1.00 50.10 H new ATOM 0 HB3 CYS A 1 -0.597 1.562 3.929 1.00 50.10 H new ATOM 10 N THR A 2 2.323 -0.185 2.549 1.00 42.41 N ATOM 11 CA THR A 2 3.626 -0.374 3.176 1.00 30.25 C ATOM 12 C THR A 2 4.633 0.652 2.671 1.00 13.00 C ATOM 13 O THR A 2 4.403 1.318 1.663 1.00 52.55 O ATOM 14 CB THR A 2 4.174 -1.790 2.913 1.00 3.31 C ATOM 15 OG1 THR A 2 4.644 -1.890 1.565 1.00 70.03 O ATOM 16 CG2 THR A 2 3.103 -2.840 3.162 1.00 30.12 C ATOM 0 H THR A 2 2.353 -0.091 1.534 1.00 42.41 H new ATOM 0 HA THR A 2 3.484 -0.241 4.249 1.00 30.25 H new ATOM 0 HB THR A 2 5.001 -1.969 3.600 1.00 3.31 H new ATOM 0 HG1 THR A 2 4.992 -2.792 1.406 1.00 70.03 H new ATOM 0 HG21 THR A 2 3.514 -3.831 2.970 1.00 30.12 H new ATOM 0 HG22 THR A 2 2.769 -2.780 4.198 1.00 30.12 H new ATOM 0 HG23 THR A 2 2.258 -2.662 2.497 1.00 30.12 H new ATOM 24 N ALA A 3 5.751 0.773 3.379 1.00 60.23 N ATOM 25 CA ALA A 3 6.796 1.716 3.000 1.00 31.41 C ATOM 26 C ALA A 3 7.684 1.141 1.901 1.00 10.21 C ATOM 27 O ALA A 3 8.878 0.927 2.104 1.00 72.22 O ATOM 28 CB ALA A 3 7.633 2.093 4.214 1.00 24.44 C ATOM 0 H ALA A 3 5.956 0.230 4.218 1.00 60.23 H new ATOM 0 HA ALA A 3 6.316 2.614 2.610 1.00 31.41 H new ATOM 0 HB1 ALA A 3 8.409 2.798 3.916 1.00 24.44 H new ATOM 0 HB2 ALA A 3 6.994 2.554 4.967 1.00 24.44 H new ATOM 0 HB3 ALA A 3 8.096 1.198 4.629 1.00 24.44 H new ATOM 34 N SER A 4 7.090 0.894 0.737 1.00 11.10 N ATOM 35 CA SER A 4 7.827 0.339 -0.392 1.00 14.31 C ATOM 36 C SER A 4 8.451 1.449 -1.232 1.00 63.15 C ATOM 37 O SER A 4 8.259 2.634 -0.955 1.00 45.34 O ATOM 38 CB SER A 4 6.901 -0.513 -1.262 1.00 23.55 C ATOM 39 OG SER A 4 7.614 -1.113 -2.330 1.00 20.50 O ATOM 0 H SER A 4 6.102 1.069 0.552 1.00 11.10 H new ATOM 0 HA SER A 4 8.626 -0.289 0.001 1.00 14.31 H new ATOM 0 HB2 SER A 4 6.434 -1.287 -0.652 1.00 23.55 H new ATOM 0 HB3 SER A 4 6.098 0.107 -1.660 1.00 23.55 H new ATOM 0 HG SER A 4 7.499 -0.577 -3.142 1.00 20.50 H new ATOM 44 N ILE A 5 9.199 1.057 -2.257 1.00 62.24 N ATOM 45 CA ILE A 5 9.851 2.019 -3.138 1.00 32.01 C ATOM 46 C ILE A 5 9.639 1.655 -4.604 1.00 31.25 C ATOM 47 O ILE A 5 10.367 0.847 -5.181 1.00 64.02 O ATOM 48 CB ILE A 5 11.363 2.104 -2.857 1.00 43.34 C ATOM 49 CG1 ILE A 5 11.613 2.428 -1.382 1.00 53.23 C ATOM 50 CG2 ILE A 5 12.010 3.150 -3.752 1.00 40.53 C ATOM 51 CD1 ILE A 5 13.072 2.362 -0.988 1.00 50.53 C ATOM 0 H ILE A 5 9.369 0.081 -2.498 1.00 62.24 H new ATOM 0 HA ILE A 5 9.396 2.989 -2.937 1.00 32.01 H new ATOM 0 HB ILE A 5 11.813 1.136 -3.078 1.00 43.34 H new ATOM 0 HG12 ILE A 5 11.232 3.427 -1.168 1.00 53.23 H new ATOM 0 HG13 ILE A 5 11.046 1.731 -0.764 1.00 53.23 H new ATOM 0 HG21 ILE A 5 13.078 3.198 -3.542 1.00 40.53 H new ATOM 0 HG22 ILE A 5 11.858 2.879 -4.797 1.00 40.53 H new ATOM 0 HG23 ILE A 5 11.558 4.123 -3.560 1.00 40.53 H new ATOM 0 HD11 ILE A 5 13.174 2.603 0.070 1.00 50.53 H new ATOM 0 HD12 ILE A 5 13.453 1.357 -1.170 1.00 50.53 H new ATOM 0 HD13 ILE A 5 13.642 3.078 -1.580 1.00 50.53 H new ATOM 62 N PRO A 6 8.616 2.263 -5.221 1.00 52.44 N ATOM 63 CA PRO A 6 7.741 3.225 -4.543 1.00 31.13 C ATOM 64 C PRO A 6 6.844 2.560 -3.504 1.00 72.31 C ATOM 65 O PRO A 6 6.694 1.338 -3.469 1.00 2.05 O ATOM 66 CB PRO A 6 6.898 3.802 -5.684 1.00 42.33 C ATOM 67 CG PRO A 6 6.897 2.742 -6.730 1.00 71.11 C ATOM 68 CD PRO A 6 8.234 2.060 -6.629 1.00 42.30 C ATOM 0 HA PRO A 6 8.309 3.974 -3.992 1.00 31.13 H new ATOM 0 HB2 PRO A 6 5.885 4.030 -5.351 1.00 42.33 H new ATOM 0 HB3 PRO A 6 7.326 4.730 -6.062 1.00 42.33 H new ATOM 0 HG2 PRO A 6 6.084 2.034 -6.567 1.00 71.11 H new ATOM 0 HG3 PRO A 6 6.752 3.172 -7.721 1.00 71.11 H new ATOM 0 HD2 PRO A 6 8.165 1.001 -6.878 1.00 42.30 H new ATOM 0 HD3 PRO A 6 8.962 2.500 -7.310 1.00 42.30 H new ATOM 73 N PRO A 7 6.234 3.380 -2.635 1.00 61.24 N ATOM 74 CA PRO A 7 5.343 2.893 -1.579 1.00 52.11 C ATOM 75 C PRO A 7 4.031 2.346 -2.134 1.00 44.43 C ATOM 76 O PRO A 7 3.329 3.031 -2.880 1.00 13.41 O ATOM 77 CB PRO A 7 5.085 4.141 -0.729 1.00 74.14 C ATOM 78 CG PRO A 7 5.295 5.284 -1.662 1.00 10.51 C ATOM 79 CD PRO A 7 6.368 4.846 -2.619 1.00 43.12 C ATOM 0 HA PRO A 7 5.784 2.065 -1.023 1.00 52.11 H new ATOM 0 HB2 PRO A 7 4.073 4.142 -0.323 1.00 74.14 H new ATOM 0 HB3 PRO A 7 5.768 4.191 0.119 1.00 74.14 H new ATOM 0 HG2 PRO A 7 4.375 5.528 -2.193 1.00 10.51 H new ATOM 0 HG3 PRO A 7 5.598 6.180 -1.120 1.00 10.51 H new ATOM 0 HD2 PRO A 7 6.221 5.274 -3.611 1.00 43.12 H new ATOM 0 HD3 PRO A 7 7.357 5.155 -2.282 1.00 43.12 H new ATOM 84 N ILE A 8 3.708 1.112 -1.767 1.00 52.41 N ATOM 85 CA ILE A 8 2.480 0.476 -2.226 1.00 75.00 C ATOM 86 C ILE A 8 1.276 0.956 -1.422 1.00 61.41 C ATOM 87 O ILE A 8 1.349 1.100 -0.201 1.00 70.43 O ATOM 88 CB ILE A 8 2.570 -1.058 -2.129 1.00 21.35 C ATOM 89 CG1 ILE A 8 1.260 -1.700 -2.593 1.00 4.55 C ATOM 90 CG2 ILE A 8 2.897 -1.480 -0.703 1.00 14.32 C ATOM 91 CD1 ILE A 8 0.941 -1.438 -4.047 1.00 45.44 C ATOM 0 H ILE A 8 4.280 0.532 -1.153 1.00 52.41 H new ATOM 0 HA ILE A 8 2.351 0.759 -3.271 1.00 75.00 H new ATOM 0 HB ILE A 8 3.372 -1.402 -2.783 1.00 21.35 H new ATOM 0 HG12 ILE A 8 1.314 -2.776 -2.430 1.00 4.55 H new ATOM 0 HG13 ILE A 8 0.443 -1.325 -1.977 1.00 4.55 H new ATOM 0 HG21 ILE A 8 2.957 -2.567 -0.650 1.00 14.32 H new ATOM 0 HG22 ILE A 8 3.853 -1.049 -0.406 1.00 14.32 H new ATOM 0 HG23 ILE A 8 2.115 -1.127 -0.031 1.00 14.32 H new ATOM 0 HD11 ILE A 8 -0.000 -1.923 -4.306 1.00 45.44 H new ATOM 0 HD12 ILE A 8 0.854 -0.364 -4.213 1.00 45.44 H new ATOM 0 HD13 ILE A 8 1.739 -1.838 -4.672 1.00 45.44 H new ATOM 102 N CYS A 9 0.168 1.198 -2.113 1.00 41.23 N ATOM 103 CA CYS A 9 -1.053 1.661 -1.464 1.00 23.45 C ATOM 104 C CYS A 9 -2.286 1.186 -2.226 1.00 55.41 C ATOM 105 O CYS A 9 -2.533 1.610 -3.355 1.00 74.44 O ATOM 106 CB CYS A 9 -1.057 3.188 -1.365 1.00 72.12 C ATOM 107 SG CYS A 9 -0.919 3.822 0.336 1.00 10.40 S ATOM 0 H CYS A 9 0.090 1.081 -3.123 1.00 41.23 H new ATOM 0 HA CYS A 9 -1.083 1.240 -0.459 1.00 23.45 H new ATOM 0 HB2 CYS A 9 -0.231 3.582 -1.956 1.00 72.12 H new ATOM 0 HB3 CYS A 9 -1.977 3.568 -1.810 1.00 72.12 H new ATOM 111 N HIS A 10 -3.059 0.304 -1.600 1.00 44.33 N ATOM 112 CA HIS A 10 -4.269 -0.227 -2.219 1.00 15.24 C ATOM 113 C HIS A 10 -5.512 0.230 -1.461 1.00 11.32 C ATOM 114 O HIS A 10 -6.542 -0.445 -1.473 1.00 54.42 O ATOM 115 CB HIS A 10 -4.216 -1.753 -2.260 1.00 34.43 C ATOM 116 CG HIS A 10 -3.388 -2.293 -3.385 1.00 31.42 C ATOM 117 ND1 HIS A 10 -3.532 -1.878 -4.692 1.00 71.22 N ATOM 118 CD2 HIS A 10 -2.401 -3.221 -3.393 1.00 33.21 C ATOM 119 CE1 HIS A 10 -2.670 -2.528 -5.455 1.00 64.52 C ATOM 120 NE2 HIS A 10 -1.971 -3.348 -4.691 1.00 13.33 N ATOM 0 H HIS A 10 -2.869 -0.058 -0.665 1.00 44.33 H new ATOM 0 HA HIS A 10 -4.325 0.156 -3.238 1.00 15.24 H new ATOM 0 HB2 HIS A 10 -3.814 -2.120 -1.315 1.00 34.43 H new ATOM 0 HB3 HIS A 10 -5.231 -2.141 -2.347 1.00 34.43 H new ATOM 0 HD2 HIS A 10 -2.023 -3.761 -2.537 1.00 33.21 H new ATOM 0 HE1 HIS A 10 -2.557 -2.409 -6.522 1.00 64.52 H new ATOM 0 HE2 HIS A 10 -1.232 -3.974 -5.013 1.00 13.33 H new ATOM 147 N ARG A 12 -7.514 0.721 1.817 1.00 22.43 N ATOM 148 CA ARG A 12 -7.594 0.203 3.178 1.00 73.32 C ATOM 149 C ARG A 12 -7.318 -1.297 3.206 1.00 32.03 C ATOM 150 O ARG A 12 -7.777 -2.006 4.102 1.00 23.31 O ATOM 151 CB ARG A 12 -8.972 0.490 3.776 1.00 12.34 C ATOM 152 CG ARG A 12 -9.385 1.950 3.682 1.00 64.43 C ATOM 153 CD ARG A 12 -9.447 2.601 5.055 1.00 14.35 C ATOM 154 NE ARG A 12 -9.283 4.051 4.983 1.00 32.55 N ATOM 155 CZ ARG A 12 -8.132 4.644 4.692 1.00 23.10 C ATOM 156 NH1 ARG A 12 -8.060 5.969 4.645 1.00 3.14 N ATOM 157 NH2 ARG A 12 -7.049 3.918 4.449 1.00 11.32 N ATOM 0 HA ARG A 12 -6.834 0.706 3.776 1.00 73.32 H new ATOM 0 HB2 ARG A 12 -9.715 -0.123 3.265 1.00 12.34 H new ATOM 0 HB3 ARG A 12 -8.974 0.187 4.823 1.00 12.34 H new ATOM 0 HG2 ARG A 12 -8.677 2.490 3.054 1.00 64.43 H new ATOM 0 HG3 ARG A 12 -10.359 2.023 3.199 1.00 64.43 H new ATOM 0 HD2 ARG A 12 -10.403 2.367 5.524 1.00 14.35 H new ATOM 0 HD3 ARG A 12 -8.669 2.180 5.691 1.00 14.35 H new ATOM 0 HE ARG A 12 -10.096 4.639 5.166 1.00 32.55 H new ATOM 0 HH11 ARG A 12 -8.890 6.532 4.833 1.00 3.14 H new ATOM 0 HH12 ARG A 12 -7.175 6.424 4.421 1.00 3.14 H new ATOM 0 HH21 ARG A 12 -7.099 2.900 4.485 1.00 11.32 H new ATOM 0 HH22 ARG A 12 -6.166 4.378 4.226 1.00 11.32 H new ATOM 168 N TRP A 13 -6.567 -1.775 2.219 1.00 71.12 N ATOM 169 CA TRP A 13 -6.231 -3.191 2.132 1.00 74.45 C ATOM 170 C TRP A 13 -4.794 -3.438 2.574 1.00 23.21 C ATOM 171 O TRP A 13 -4.546 -4.185 3.522 1.00 72.12 O ATOM 172 CB TRP A 13 -6.430 -3.695 0.700 1.00 1.33 C ATOM 173 CG TRP A 13 -7.813 -4.212 0.440 1.00 20.42 C ATOM 174 CD1 TRP A 13 -8.864 -3.516 -0.085 1.00 71.33 C ATOM 175 CD2 TRP A 13 -8.294 -5.535 0.695 1.00 1.24 C ATOM 176 NE1 TRP A 13 -9.970 -4.327 -0.171 1.00 62.40 N ATOM 177 CE2 TRP A 13 -9.646 -5.571 0.299 1.00 24.05 C ATOM 178 CE3 TRP A 13 -7.715 -6.695 1.218 1.00 15.14 C ATOM 179 CZ2 TRP A 13 -10.424 -6.720 0.413 1.00 54.31 C ATOM 180 CZ3 TRP A 13 -8.489 -7.835 1.330 1.00 31.03 C ATOM 181 CH2 TRP A 13 -9.831 -7.840 0.928 1.00 34.24 C ATOM 0 H TRP A 13 -6.180 -1.203 1.469 1.00 71.12 H new ATOM 0 HA TRP A 13 -6.896 -3.739 2.800 1.00 74.45 H new ATOM 0 HB2 TRP A 13 -6.216 -2.884 0.004 1.00 1.33 H new ATOM 0 HB3 TRP A 13 -5.709 -4.487 0.498 1.00 1.33 H new ATOM 0 HD1 TRP A 13 -8.831 -2.480 -0.388 1.00 71.33 H new ATOM 0 HE1 TRP A 13 -10.884 -4.047 -0.527 1.00 62.40 H new ATOM 0 HE3 TRP A 13 -6.681 -6.700 1.529 1.00 15.14 H new ATOM 0 HZ2 TRP A 13 -11.459 -6.727 0.106 1.00 54.31 H new ATOM 0 HZ3 TRP A 13 -8.052 -8.736 1.734 1.00 31.03 H new ATOM 0 HH2 TRP A 13 -10.409 -8.747 1.027 1.00 34.24 H new ATOM 191 N ARG A 14 -3.850 -2.807 1.885 1.00 70.14 N ATOM 192 CA ARG A 14 -2.437 -2.960 2.208 1.00 62.53 C ATOM 193 C ARG A 14 -1.644 -1.729 1.776 1.00 42.12 C ATOM 194 O ARG A 14 -1.691 -1.324 0.615 1.00 20.20 O ATOM 195 CB ARG A 14 -1.868 -4.208 1.530 1.00 5.12 C ATOM 196 CG ARG A 14 -2.373 -5.510 2.132 1.00 3.31 C ATOM 197 CD ARG A 14 -1.371 -6.638 1.937 1.00 3.44 C ATOM 198 NE ARG A 14 -0.222 -6.511 2.829 1.00 45.44 N ATOM 199 CZ ARG A 14 -0.276 -6.746 4.135 1.00 2.34 C ATOM 200 NH1 ARG A 14 0.814 -6.608 4.881 1.00 34.51 N ATOM 201 NH2 ARG A 14 -1.417 -7.121 4.699 1.00 75.43 N ATOM 0 H ARG A 14 -4.038 -2.185 1.099 1.00 70.14 H new ATOM 0 HA ARG A 14 -2.348 -3.069 3.289 1.00 62.53 H new ATOM 0 HB2 ARG A 14 -2.123 -4.184 0.470 1.00 5.12 H new ATOM 0 HB3 ARG A 14 -0.780 -4.184 1.597 1.00 5.12 H new ATOM 0 HG2 ARG A 14 -2.563 -5.371 3.196 1.00 3.31 H new ATOM 0 HG3 ARG A 14 -3.323 -5.781 1.671 1.00 3.31 H new ATOM 0 HD2 ARG A 14 -1.863 -7.594 2.114 1.00 3.44 H new ATOM 0 HD3 ARG A 14 -1.028 -6.643 0.902 1.00 3.44 H new ATOM 0 HE ARG A 14 0.671 -6.226 2.427 1.00 45.44 H new ATOM 0 HH11 ARG A 14 1.693 -6.321 4.451 1.00 34.51 H new ATOM 0 HH12 ARG A 14 0.772 -6.789 5.884 1.00 34.51 H new ATOM 0 HH21 ARG A 14 -2.256 -7.230 4.129 1.00 75.43 H new ATOM 0 HH22 ARG A 14 -1.455 -7.301 5.702 1.00 75.43 H new