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 USER MOD Single : A 4 SER OG : rot -101:sc= 0.0454 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.960 -1.315 3.187 1.00 14.04 N ATOM 2 CA CYS A 1 0.101 -0.464 2.665 1.00 5.40 C ATOM 3 C CYS A 1 1.469 -0.951 3.135 1.00 45.53 C ATOM 4 O CYS A 1 1.580 -1.649 4.143 1.00 41.24 O ATOM 5 CB CYS A 1 -0.115 0.985 3.107 1.00 40.01 C ATOM 6 SG CYS A 1 0.606 2.222 1.979 1.00 12.20 S ATOM 0 H3 CYS A 1 -1.881 -0.965 2.855 1.00 14.04 H new ATOM 0 HA CYS A 1 0.070 -0.514 1.577 1.00 5.40 H new ATOM 0 HB2 CYS A 1 -1.185 1.171 3.196 1.00 40.01 H new ATOM 0 HB3 CYS A 1 0.316 1.119 4.099 1.00 40.01 H new ATOM 10 N THR A 2 2.510 -0.578 2.396 1.00 4.54 N ATOM 11 CA THR A 2 3.869 -0.977 2.734 1.00 64.31 C ATOM 12 C THR A 2 4.827 0.208 2.658 1.00 15.43 C ATOM 13 O THR A 2 4.417 1.330 2.359 1.00 33.00 O ATOM 14 CB THR A 2 4.377 -2.091 1.801 1.00 33.33 C ATOM 15 OG1 THR A 2 4.426 -1.617 0.451 1.00 4.35 O ATOM 16 CG2 THR A 2 3.476 -3.315 1.881 1.00 35.32 C ATOM 0 H THR A 2 2.436 0.000 1.559 1.00 4.54 H new ATOM 0 HA THR A 2 3.841 -1.354 3.757 1.00 64.31 H new ATOM 0 HB THR A 2 5.379 -2.374 2.122 1.00 33.33 H new ATOM 0 HG1 THR A 2 4.752 -2.332 -0.135 1.00 4.35 H new ATOM 0 HG21 THR A 2 3.854 -4.089 1.214 1.00 35.32 H new ATOM 0 HG22 THR A 2 3.464 -3.692 2.904 1.00 35.32 H new ATOM 0 HG23 THR A 2 2.464 -3.042 1.583 1.00 35.32 H new ATOM 24 N ALA A 3 6.101 -0.048 2.930 1.00 74.22 N ATOM 25 CA ALA A 3 7.116 0.998 2.889 1.00 13.42 C ATOM 26 C ALA A 3 8.073 0.788 1.721 1.00 50.25 C ATOM 27 O ALA A 3 9.292 0.791 1.896 1.00 54.44 O ATOM 28 CB ALA A 3 7.883 1.040 4.202 1.00 72.23 C ATOM 0 H ALA A 3 6.456 -0.971 3.181 1.00 74.22 H new ATOM 0 HA ALA A 3 6.613 1.954 2.744 1.00 13.42 H new ATOM 0 HB1 ALA A 3 8.638 1.825 4.158 1.00 72.23 H new ATOM 0 HB2 ALA A 3 7.193 1.246 5.020 1.00 72.23 H new ATOM 0 HB3 ALA A 3 8.369 0.079 4.370 1.00 72.23 H new ATOM 34 N SER A 4 7.514 0.606 0.529 1.00 31.22 N ATOM 35 CA SER A 4 8.317 0.390 -0.669 1.00 5.04 C ATOM 36 C SER A 4 8.847 1.714 -1.213 1.00 23.34 C ATOM 37 O SER A 4 8.616 2.774 -0.631 1.00 14.33 O ATOM 38 CB SER A 4 7.492 -0.321 -1.743 1.00 22.44 C ATOM 39 OG SER A 4 8.309 -0.729 -2.825 1.00 31.34 O ATOM 0 H SER A 4 6.507 0.604 0.367 1.00 31.22 H new ATOM 0 HA SER A 4 9.165 -0.239 -0.398 1.00 5.04 H new ATOM 0 HB2 SER A 4 6.996 -1.190 -1.310 1.00 22.44 H new ATOM 0 HB3 SER A 4 6.709 0.345 -2.105 1.00 22.44 H new ATOM 0 HG SER A 4 8.204 -0.101 -3.570 1.00 31.34 H new ATOM 44 N ILE A 5 9.561 1.643 -2.332 1.00 24.21 N ATOM 45 CA ILE A 5 10.123 2.834 -2.955 1.00 60.44 C ATOM 46 C ILE A 5 10.104 2.720 -4.475 1.00 73.24 C ATOM 47 O ILE A 5 10.995 2.135 -5.090 1.00 62.12 O ATOM 48 CB ILE A 5 11.569 3.085 -2.488 1.00 42.41 C ATOM 49 CG1 ILE A 5 11.615 3.260 -0.970 1.00 4.21 C ATOM 50 CG2 ILE A 5 12.146 4.308 -3.185 1.00 75.44 C ATOM 51 CD1 ILE A 5 11.767 1.958 -0.215 1.00 34.14 C ATOM 0 H ILE A 5 9.763 0.773 -2.825 1.00 24.21 H new ATOM 0 HA ILE A 5 9.500 3.674 -2.648 1.00 60.44 H new ATOM 0 HB ILE A 5 12.176 2.219 -2.753 1.00 42.41 H new ATOM 0 HG12 ILE A 5 12.445 3.918 -0.713 1.00 4.21 H new ATOM 0 HG13 ILE A 5 10.702 3.756 -0.642 1.00 4.21 H new ATOM 0 HG21 ILE A 5 13.168 4.472 -2.844 1.00 75.44 H new ATOM 0 HG22 ILE A 5 12.144 4.147 -4.263 1.00 75.44 H new ATOM 0 HG23 ILE A 5 11.540 5.182 -2.948 1.00 75.44 H new ATOM 0 HD11 ILE A 5 11.792 2.159 0.856 1.00 34.14 H new ATOM 0 HD12 ILE A 5 10.924 1.305 -0.442 1.00 34.14 H new ATOM 0 HD13 ILE A 5 12.694 1.470 -0.514 1.00 34.14 H new ATOM 62 N PRO A 6 9.064 3.294 -5.099 1.00 41.15 N ATOM 63 CA PRO A 6 7.997 3.993 -4.378 1.00 42.23 C ATOM 64 C PRO A 6 7.116 3.039 -3.578 1.00 55.13 C ATOM 65 O PRO A 6 7.107 1.829 -3.804 1.00 24.15 O ATOM 66 CB PRO A 6 7.189 4.657 -5.496 1.00 33.20 C ATOM 67 CG PRO A 6 7.443 3.815 -6.697 1.00 72.52 C ATOM 68 CD PRO A 6 8.851 3.304 -6.555 1.00 52.51 C ATOM 0 HA PRO A 6 8.393 4.696 -3.645 1.00 42.23 H new ATOM 0 HB2 PRO A 6 6.127 4.689 -5.252 1.00 33.20 H new ATOM 0 HB3 PRO A 6 7.510 5.686 -5.659 1.00 33.20 H new ATOM 0 HG2 PRO A 6 6.732 2.990 -6.753 1.00 72.52 H new ATOM 0 HG3 PRO A 6 7.329 4.396 -7.612 1.00 72.52 H new ATOM 0 HD2 PRO A 6 8.962 2.308 -6.984 1.00 52.51 H new ATOM 0 HD3 PRO A 6 9.567 3.952 -7.062 1.00 52.51 H new ATOM 73 N PRO A 7 6.357 3.595 -2.621 1.00 35.11 N ATOM 74 CA PRO A 7 5.458 2.810 -1.770 1.00 4.13 C ATOM 75 C PRO A 7 4.261 2.263 -2.539 1.00 42.45 C ATOM 76 O PRO A 7 3.952 2.728 -3.637 1.00 20.01 O ATOM 77 CB PRO A 7 5.000 3.820 -0.713 1.00 72.23 C ATOM 78 CG PRO A 7 5.136 5.147 -1.374 1.00 50.25 C ATOM 79 CD PRO A 7 6.318 5.030 -2.298 1.00 4.35 C ATOM 0 HA PRO A 7 5.953 1.932 -1.355 1.00 4.13 H new ATOM 0 HB2 PRO A 7 3.971 3.634 -0.407 1.00 72.23 H new ATOM 0 HB3 PRO A 7 5.615 3.760 0.185 1.00 72.23 H new ATOM 0 HG2 PRO A 7 4.232 5.402 -1.927 1.00 50.25 H new ATOM 0 HG3 PRO A 7 5.293 5.936 -0.638 1.00 50.25 H new ATOM 0 HD2 PRO A 7 6.191 5.640 -3.192 1.00 4.35 H new ATOM 0 HD3 PRO A 7 7.239 5.359 -1.816 1.00 4.35 H new ATOM 84 N ILE A 8 3.591 1.276 -1.956 1.00 14.02 N ATOM 85 CA ILE A 8 2.425 0.667 -2.588 1.00 64.12 C ATOM 86 C ILE A 8 1.234 0.642 -1.635 1.00 20.54 C ATOM 87 O ILE A 8 1.385 0.372 -0.443 1.00 30.24 O ATOM 88 CB ILE A 8 2.724 -0.768 -3.058 1.00 30.35 C ATOM 89 CG1 ILE A 8 3.678 -0.748 -4.254 1.00 10.11 C ATOM 90 CG2 ILE A 8 1.434 -1.490 -3.415 1.00 5.45 C ATOM 91 CD1 ILE A 8 5.138 -0.697 -3.863 1.00 23.30 C ATOM 0 H ILE A 8 3.834 0.880 -1.048 1.00 14.02 H new ATOM 0 HA ILE A 8 2.180 1.280 -3.456 1.00 64.12 H new ATOM 0 HB ILE A 8 3.205 -1.308 -2.242 1.00 30.35 H new ATOM 0 HG12 ILE A 8 3.504 -1.636 -4.862 1.00 10.11 H new ATOM 0 HG13 ILE A 8 3.447 0.115 -4.878 1.00 10.11 H new ATOM 0 HG21 ILE A 8 1.663 -2.503 -3.745 1.00 5.45 H new ATOM 0 HG22 ILE A 8 0.786 -1.532 -2.539 1.00 5.45 H new ATOM 0 HG23 ILE A 8 0.926 -0.953 -4.217 1.00 5.45 H new ATOM 0 HD11 ILE A 8 5.755 -0.685 -4.761 1.00 23.30 H new ATOM 0 HD12 ILE A 8 5.327 0.205 -3.281 1.00 23.30 H new ATOM 0 HD13 ILE A 8 5.385 -1.574 -3.265 1.00 23.30 H new ATOM 102 N CYS A 9 0.050 0.920 -2.169 1.00 63.15 N ATOM 103 CA CYS A 9 -1.168 0.927 -1.367 1.00 54.35 C ATOM 104 C CYS A 9 -2.357 0.427 -2.183 1.00 4.42 C ATOM 105 O CYS A 9 -2.492 0.747 -3.364 1.00 52.24 O ATOM 106 CB CYS A 9 -1.450 2.336 -0.844 1.00 53.42 C ATOM 107 SG CYS A 9 -0.174 2.979 0.286 1.00 61.22 S ATOM 0 H CYS A 9 -0.092 1.144 -3.154 1.00 63.15 H new ATOM 0 HA CYS A 9 -1.022 0.256 -0.521 1.00 54.35 H new ATOM 0 HB2 CYS A 9 -1.545 3.014 -1.692 1.00 53.42 H new ATOM 0 HB3 CYS A 9 -2.410 2.335 -0.328 1.00 53.42 H new ATOM 111 N HIS A 10 -3.218 -0.357 -1.542 1.00 73.43 N ATOM 112 CA HIS A 10 -4.396 -0.901 -2.206 1.00 15.31 C ATOM 113 C HIS A 10 -5.672 -0.270 -1.652 1.00 32.20 C ATOM 114 O HIS A 10 -6.740 -0.883 -1.678 1.00 3.22 O ATOM 115 CB HIS A 10 -4.450 -2.420 -2.038 1.00 10.11 C ATOM 116 CG HIS A 10 -3.313 -3.135 -2.699 1.00 31.42 C ATOM 117 ND1 HIS A 10 -3.120 -3.143 -4.065 1.00 50.52 N ATOM 118 CD2 HIS A 10 -2.303 -3.869 -2.175 1.00 2.30 C ATOM 119 CE1 HIS A 10 -2.044 -3.853 -4.352 1.00 40.03 C ATOM 120 NE2 HIS A 10 -1.529 -4.303 -3.223 1.00 22.41 N ATOM 0 H HIS A 10 -3.122 -0.629 -0.564 1.00 73.43 H new ATOM 0 HA HIS A 10 -4.325 -0.664 -3.268 1.00 15.31 H new ATOM 0 HB2 HIS A 10 -4.451 -2.660 -0.975 1.00 10.11 H new ATOM 0 HB3 HIS A 10 -5.389 -2.790 -2.449 1.00 10.11 H new ATOM 0 HD2 HIS A 10 -2.137 -4.075 -1.128 1.00 2.30 H new ATOM 0 HE1 HIS A 10 -1.652 -4.035 -5.342 1.00 40.03 H new ATOM 0 HE2 HIS A 10 -0.692 -4.880 -3.142 1.00 22.41 H new ATOM 147 N ARG A 12 -7.880 1.114 1.451 1.00 23.25 N ATOM 148 CA ARG A 12 -8.047 0.939 2.889 1.00 62.24 C ATOM 149 C ARG A 12 -7.851 -0.522 3.286 1.00 54.12 C ATOM 150 O ARG A 12 -8.417 -0.987 4.275 1.00 30.20 O ATOM 151 CB ARG A 12 -9.433 1.416 3.325 1.00 24.12 C ATOM 152 CG ARG A 12 -9.446 2.085 4.690 1.00 72.34 C ATOM 153 CD ARG A 12 -10.856 2.464 5.111 1.00 15.52 C ATOM 154 NE ARG A 12 -10.976 2.601 6.560 1.00 2.35 N ATOM 155 CZ ARG A 12 -11.953 3.278 7.156 1.00 2.11 C ATOM 156 NH1 ARG A 12 -11.994 3.358 8.480 1.00 22.30 N ATOM 157 NH2 ARG A 12 -12.888 3.875 6.431 1.00 31.10 N ATOM 0 HA ARG A 12 -7.289 1.539 3.393 1.00 62.24 H new ATOM 0 HB2 ARG A 12 -9.817 2.116 2.583 1.00 24.12 H new ATOM 0 HB3 ARG A 12 -10.113 0.564 3.341 1.00 24.12 H new ATOM 0 HG2 ARG A 12 -9.013 1.412 5.430 1.00 72.34 H new ATOM 0 HG3 ARG A 12 -8.820 2.977 4.665 1.00 72.34 H new ATOM 0 HD2 ARG A 12 -11.137 3.403 4.634 1.00 15.52 H new ATOM 0 HD3 ARG A 12 -11.556 1.706 4.759 1.00 15.52 H new ATOM 0 HE ARG A 12 -10.272 2.153 7.147 1.00 2.35 H new ATOM 0 HH11 ARG A 12 -11.276 2.900 9.041 1.00 22.30 H new ATOM 0 HH12 ARG A 12 -12.744 3.878 8.937 1.00 22.30 H new ATOM 0 HH21 ARG A 12 -12.859 3.816 5.413 1.00 31.10 H new ATOM 0 HH22 ARG A 12 -13.636 4.394 6.891 1.00 31.10 H new ATOM 168 N TRP A 13 -7.050 -1.238 2.507 1.00 50.14 N ATOM 169 CA TRP A 13 -6.781 -2.646 2.777 1.00 74.34 C ATOM 170 C TRP A 13 -5.404 -2.826 3.406 1.00 61.21 C ATOM 171 O TRP A 13 -5.288 -3.212 4.569 1.00 15.40 O ATOM 172 CB TRP A 13 -6.875 -3.461 1.486 1.00 15.41 C ATOM 173 CG TRP A 13 -8.269 -3.916 1.172 1.00 72.24 C ATOM 174 CD1 TRP A 13 -8.818 -5.132 1.456 1.00 21.34 C ATOM 175 CD2 TRP A 13 -9.287 -3.158 0.509 1.00 12.54 C ATOM 176 NE1 TRP A 13 -10.117 -5.178 1.011 1.00 33.13 N ATOM 177 CE2 TRP A 13 -10.431 -3.979 0.427 1.00 65.42 C ATOM 178 CE3 TRP A 13 -9.349 -1.867 -0.020 1.00 64.42 C ATOM 179 CZ2 TRP A 13 -11.615 -3.550 -0.162 1.00 41.33 C ATOM 180 CZ3 TRP A 13 -10.525 -1.441 -0.606 1.00 44.22 C ATOM 181 CH2 TRP A 13 -11.646 -2.279 -0.673 1.00 51.22 C ATOM 0 H TRP A 13 -6.575 -0.868 1.684 1.00 50.14 H new ATOM 0 HA TRP A 13 -7.532 -3.005 3.481 1.00 74.34 H new ATOM 0 HB2 TRP A 13 -6.501 -2.860 0.657 1.00 15.41 H new ATOM 0 HB3 TRP A 13 -6.225 -4.332 1.567 1.00 15.41 H new ATOM 0 HD1 TRP A 13 -8.306 -5.940 1.957 1.00 21.34 H new ATOM 0 HE1 TRP A 13 -10.746 -5.976 1.101 1.00 33.13 H new ATOM 0 HE3 TRP A 13 -8.491 -1.212 0.028 1.00 64.42 H new ATOM 0 HZ2 TRP A 13 -12.479 -4.195 -0.215 1.00 41.33 H new ATOM 0 HZ3 TRP A 13 -10.581 -0.445 -1.020 1.00 44.22 H new ATOM 0 HH2 TRP A 13 -12.552 -1.916 -1.136 1.00 51.22 H new ATOM 191 N ARG A 14 -4.362 -2.546 2.630 1.00 70.01 N ATOM 192 CA ARG A 14 -2.992 -2.678 3.113 1.00 51.10 C ATOM 193 C ARG A 14 -2.111 -1.563 2.559 1.00 42.23 C ATOM 194 O ARG A 14 -2.484 -0.879 1.607 1.00 72.44 O ATOM 195 CB ARG A 14 -2.419 -4.041 2.716 1.00 61.41 C ATOM 196 CG ARG A 14 -2.841 -5.171 3.640 1.00 0.42 C ATOM 197 CD ARG A 14 -2.068 -5.136 4.951 1.00 73.15 C ATOM 198 NE ARG A 14 -2.332 -6.315 5.772 1.00 52.31 N ATOM 199 CZ ARG A 14 -1.711 -6.564 6.919 1.00 25.05 C ATOM 200 NH1 ARG A 14 -2.006 -7.658 7.611 1.00 64.53 N ATOM 201 NH2 ARG A 14 -0.796 -5.722 7.379 1.00 43.40 N ATOM 0 H ARG A 14 -4.440 -2.226 1.665 1.00 70.01 H new ATOM 0 HA ARG A 14 -3.006 -2.600 4.200 1.00 51.10 H new ATOM 0 HB2 ARG A 14 -2.735 -4.277 1.700 1.00 61.41 H new ATOM 0 HB3 ARG A 14 -1.331 -3.979 2.705 1.00 61.41 H new ATOM 0 HG2 ARG A 14 -3.909 -5.096 3.844 1.00 0.42 H new ATOM 0 HG3 ARG A 14 -2.677 -6.128 3.145 1.00 0.42 H new ATOM 0 HD2 ARG A 14 -1.000 -5.072 4.741 1.00 73.15 H new ATOM 0 HD3 ARG A 14 -2.338 -4.238 5.508 1.00 73.15 H new ATOM 0 HE ARG A 14 -3.031 -6.983 5.447 1.00 52.31 H new ATOM 0 HH11 ARG A 14 -2.710 -8.308 7.262 1.00 64.53 H new ATOM 0 HH12 ARG A 14 -1.528 -7.848 8.492 1.00 64.53 H new ATOM 0 HH21 ARG A 14 -0.567 -4.880 6.851 1.00 43.40 H new ATOM 0 HH22 ARG A 14 -0.321 -5.917 8.260 1.00 43.40 H new