USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 75 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 Single : A 6 CYS SG : rot 48:sc= 0.451 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 19 CYS SG : rot -15:sc= -2.08! USER MOD Single : A 20 CYS SG : rot 54:sc= 0.231 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 16.497 2.446 6.199 1.00 0.00 N ATOM 11 CA ARG A 2 16.854 1.675 5.017 1.00 0.00 C ATOM 12 C ARG A 2 15.893 0.506 4.821 1.00 0.00 C ATOM 13 O ARG A 2 15.810 -0.067 3.735 1.00 0.00 O ATOM 14 CB ARG A 2 18.294 1.173 5.137 1.00 0.00 C ATOM 15 CG ARG A 2 18.703 0.470 3.842 1.00 0.00 C ATOM 16 CD ARG A 2 20.222 0.290 3.820 1.00 0.00 C ATOM 17 NE ARG A 2 20.624 -0.473 2.645 1.00 0.00 N ATOM 18 CZ ARG A 2 21.883 -0.463 2.215 1.00 0.00 C ATOM 19 NH1 ARG A 2 22.779 0.253 2.838 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 22.223 -1.174 1.175 1.00 0.00 N ATOM 0 HA ARG A 2 16.778 2.322 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 2 18.965 2.008 5.337 1.00 0.00 H new ATOM 0 HB3 ARG A 2 18.381 0.486 5.979 1.00 0.00 H new ATOM 0 HG2 ARG A 2 18.210 -0.499 3.770 1.00 0.00 H new ATOM 0 HG3 ARG A 2 18.383 1.056 2.980 1.00 0.00 H new ATOM 0 HD2 ARG A 2 20.710 1.264 3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 2 20.547 -0.224 4.725 1.00 0.00 H new ATOM 0 HE ARG A 2 19.928 -1.024 2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 2 22.514 0.804 3.654 1.00 0.00 H new ATOM 0 HH12 ARG A 2 23.744 0.261 2.509 1.00 0.00 H new ATOM 0 HH21 ARG A 2 21.524 -1.737 0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 2 23.188 -1.166 0.845 1.00 0.00 H new ATOM 34 N ILE A 3 15.166 0.164 5.875 1.00 0.00 N ATOM 35 CA ILE A 3 14.208 -0.930 5.805 1.00 0.00 C ATOM 36 C ILE A 3 12.783 -0.392 5.726 1.00 0.00 C ATOM 37 O ILE A 3 11.819 -1.157 5.719 1.00 0.00 O ATOM 38 CB ILE A 3 14.350 -1.817 7.036 1.00 0.00 C ATOM 39 CG1 ILE A 3 15.818 -2.211 7.190 1.00 0.00 C ATOM 40 CG2 ILE A 3 13.494 -3.074 6.862 1.00 0.00 C ATOM 41 CD1 ILE A 3 16.257 -3.026 5.975 1.00 0.00 C ATOM 0 H ILE A 3 15.220 0.625 6.783 1.00 0.00 H new ATOM 0 HA ILE A 3 14.412 -1.513 4.907 1.00 0.00 H new ATOM 0 HB ILE A 3 14.016 -1.279 7.924 1.00 0.00 H new ATOM 0 HG12 ILE A 3 16.437 -1.319 7.286 1.00 0.00 H new ATOM 0 HG13 ILE A 3 15.956 -2.794 8.101 1.00 0.00 H new ATOM 0 HG21 ILE A 3 13.596 -3.708 7.743 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.449 -2.789 6.739 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.827 -3.622 5.980 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.304 -3.307 6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.646 -3.925 5.900 1.00 0.00 H new ATOM 0 HD13 ILE A 3 16.135 -2.428 5.072 1.00 0.00 H new ATOM 53 N ASP A 4 12.658 0.931 5.667 1.00 0.00 N ATOM 54 CA ASP A 4 11.344 1.561 5.592 1.00 0.00 C ATOM 55 C ASP A 4 10.652 1.194 4.282 1.00 0.00 C ATOM 56 O ASP A 4 11.286 1.139 3.229 1.00 0.00 O ATOM 57 CB ASP A 4 11.488 3.082 5.688 1.00 0.00 C ATOM 58 CG ASP A 4 11.717 3.496 7.138 1.00 0.00 C ATOM 59 OD1 ASP A 4 11.459 2.686 8.013 1.00 0.00 O ATOM 60 OD2 ASP A 4 12.148 4.617 7.353 1.00 0.00 O1- ATOM 0 H ASP A 4 13.443 1.582 5.670 1.00 0.00 H new ATOM 0 HA ASP A 4 10.739 1.202 6.424 1.00 0.00 H new ATOM 0 HB2 ASP A 4 12.322 3.416 5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 4 10.591 3.565 5.301 1.00 0.00 H new ATOM 76 N CYS A 6 9.587 -0.450 1.277 1.00 0.00 N ATOM 77 CA CYS A 6 10.194 -1.540 0.519 1.00 0.00 C ATOM 78 C CYS A 6 10.884 -2.525 1.455 1.00 0.00 C ATOM 79 O CYS A 6 12.062 -2.372 1.786 1.00 0.00 O ATOM 80 CB CYS A 6 11.205 -0.974 -0.481 1.00 0.00 C ATOM 81 SG CYS A 6 12.640 -0.321 0.399 1.00 0.00 S ATOM 0 HA CYS A 6 9.409 -2.069 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.517 -1.753 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.741 -0.186 -1.074 1.00 0.00 H new ATOM 0 HG CYS A 6 13.047 -1.193 1.273 1.00 0.00 H new ATOM 86 N PRO A 7 10.174 -3.530 1.886 1.00 0.00 N ATOM 87 CA PRO A 7 10.717 -4.568 2.809 1.00 0.00 C ATOM 88 C PRO A 7 11.821 -5.394 2.155 1.00 0.00 C ATOM 89 O PRO A 7 11.770 -5.680 0.959 1.00 0.00 O ATOM 90 CB PRO A 7 9.501 -5.438 3.145 1.00 0.00 C ATOM 91 CG PRO A 7 8.541 -5.222 2.025 1.00 0.00 C ATOM 92 CD PRO A 7 8.771 -3.793 1.536 1.00 0.00 C ATOM 0 HA PRO A 7 11.180 -4.128 3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.780 -6.489 3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.062 -5.149 4.100 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.711 -5.940 1.223 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.513 -5.358 2.362 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.602 -3.704 0.463 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.097 -3.089 2.024 1.00 0.00 H new ATOM 100 N ALA A 8 12.815 -5.778 2.949 1.00 0.00 N ATOM 101 CA ALA A 8 13.924 -6.573 2.436 1.00 0.00 C ATOM 102 C ALA A 8 14.444 -5.994 1.122 1.00 0.00 C ATOM 103 O ALA A 8 15.182 -6.655 0.392 1.00 0.00 O ATOM 104 CB ALA A 8 13.468 -8.016 2.213 1.00 0.00 C ATOM 0 H ALA A 8 12.875 -5.554 3.942 1.00 0.00 H new ATOM 0 HA ALA A 8 14.730 -6.552 3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.301 -8.606 1.830 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.128 -8.440 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.650 -8.032 1.493 1.00 0.00 H new ATOM 110 N GLY A 9 14.056 -4.756 0.829 1.00 0.00 N ATOM 111 CA GLY A 9 14.493 -4.102 -0.400 1.00 0.00 C ATOM 112 C GLY A 9 15.905 -3.548 -0.250 1.00 0.00 C ATOM 113 O GLY A 9 16.497 -3.064 -1.214 1.00 0.00 O ATOM 0 H GLY A 9 13.446 -4.190 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.463 -4.813 -1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.806 -3.294 -0.651 1.00 0.00 H new ATOM 117 N GLY A 10 16.439 -3.621 0.965 1.00 0.00 N ATOM 118 CA GLY A 10 17.784 -3.126 1.228 1.00 0.00 C ATOM 119 C GLY A 10 17.974 -1.722 0.660 1.00 0.00 C ATOM 120 O GLY A 10 17.839 -0.729 1.375 1.00 0.00 O ATOM 0 H GLY A 10 15.964 -4.015 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.967 -3.115 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.516 -3.802 0.787 1.00 0.00 H new ATOM 124 N GLY A 11 18.290 -1.650 -0.631 1.00 0.00 N ATOM 125 CA GLY A 11 18.498 -0.365 -1.291 1.00 0.00 C ATOM 126 C GLY A 11 17.307 0.561 -1.066 1.00 0.00 C ATOM 127 O GLY A 11 17.443 1.784 -1.088 1.00 0.00 O ATOM 0 H GLY A 11 18.407 -2.462 -1.237 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.405 0.103 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.646 -0.520 -2.360 1.00 0.00 H new ATOM 152 N GLU A 14 14.368 4.121 -5.232 1.00 0.00 N ATOM 153 CA GLU A 14 13.113 4.465 -5.891 1.00 0.00 C ATOM 154 C GLU A 14 12.217 3.235 -6.020 1.00 0.00 C ATOM 155 O GLU A 14 11.053 3.345 -6.399 1.00 0.00 O ATOM 156 CB GLU A 14 13.389 5.045 -7.278 1.00 0.00 C ATOM 157 CG GLU A 14 14.060 6.411 -7.136 1.00 0.00 C ATOM 158 CD GLU A 14 14.418 6.960 -8.513 1.00 0.00 C ATOM 159 OE1 GLU A 14 14.119 6.293 -9.490 1.00 0.00 O ATOM 160 OE2 GLU A 14 14.983 8.039 -8.569 1.00 0.00 O1- ATOM 0 HA GLU A 14 12.601 5.211 -5.283 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.030 4.370 -7.845 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.457 5.142 -7.835 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.392 7.102 -6.622 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.959 6.323 -6.525 1.00 0.00 H new ATOM 167 N GLN A 15 12.766 2.066 -5.709 1.00 0.00 N ATOM 168 CA GLN A 15 12.004 0.825 -5.791 1.00 0.00 C ATOM 169 C GLN A 15 10.951 0.767 -4.687 1.00 0.00 C ATOM 170 O GLN A 15 10.303 -0.260 -4.483 1.00 0.00 O ATOM 171 CB GLN A 15 12.953 -0.371 -5.663 1.00 0.00 C ATOM 172 CG GLN A 15 13.835 -0.456 -6.908 1.00 0.00 C ATOM 173 CD GLN A 15 14.837 -1.595 -6.756 1.00 0.00 C ATOM 174 OE1 GLN A 15 14.790 -2.337 -5.774 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.745 -1.777 -7.673 1.00 0.00 N ATOM 0 H GLN A 15 13.731 1.951 -5.399 1.00 0.00 H new ATOM 0 HA GLN A 15 11.498 0.789 -6.756 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.572 -0.264 -4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.381 -1.292 -5.545 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.218 -0.618 -7.792 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.362 0.487 -7.056 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.781 -1.160 -8.485 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.420 -2.536 -7.579 1.00 0.00 H new ATOM 214 N CYS A 19 13.980 5.481 -0.450 1.00 0.00 N ATOM 215 CA CYS A 19 14.194 6.740 -1.157 1.00 0.00 C ATOM 216 C CYS A 19 13.135 6.960 -2.236 1.00 0.00 C ATOM 217 O CYS A 19 13.258 7.869 -3.058 1.00 0.00 O ATOM 218 CB CYS A 19 15.591 6.743 -1.787 1.00 0.00 C ATOM 219 SG CYS A 19 15.567 5.830 -3.342 1.00 0.00 S ATOM 0 HA CYS A 19 14.112 7.555 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.918 7.768 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.309 6.292 -1.102 1.00 0.00 H new ATOM 0 HG CYS A 19 14.479 5.122 -3.413 1.00 0.00 H new ATOM 224 N CYS A 20 12.092 6.134 -2.231 1.00 0.00 N ATOM 225 CA CYS A 20 11.025 6.269 -3.221 1.00 0.00 C ATOM 226 C CYS A 20 9.895 7.147 -2.684 1.00 0.00 C ATOM 227 O CYS A 20 10.048 7.676 -1.594 1.00 0.00 O ATOM 228 CB CYS A 20 10.474 4.893 -3.594 1.00 0.00 C ATOM 229 SG CYS A 20 8.996 4.542 -2.607 1.00 0.00 S ATOM 230 OXT CYS A 20 8.894 7.273 -3.370 1.00 0.00 O ATOM 0 H CYS A 20 11.962 5.374 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 20 11.444 6.742 -4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.230 4.864 -4.656 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.230 4.128 -3.419 1.00 0.00 H new ATOM 0 HG CYS A 20 8.142 5.512 -2.745 1.00 0.00 H new