USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 11 GLN : amide:sc= 0.147 X(o=0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -5.050 -3.848 7.853 1.00 0.00 N ATOM 8 CA CYS A 2 -4.420 -2.504 7.993 1.00 0.00 C ATOM 9 C CYS A 2 -4.573 -1.694 6.700 1.00 0.00 C ATOM 10 O CYS A 2 -3.842 -1.887 5.747 1.00 0.00 O ATOM 11 CB CYS A 2 -2.944 -2.785 8.275 1.00 0.00 C ATOM 12 SG CYS A 2 -2.676 -2.877 10.064 1.00 0.00 S ATOM 0 HA CYS A 2 -4.886 -1.918 8.785 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.645 -3.721 7.803 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.325 -1.999 7.844 1.00 0.00 H new ATOM 17 N ARG A 3 -5.516 -0.790 6.661 1.00 0.00 N ATOM 18 CA ARG A 3 -5.715 0.035 5.432 1.00 0.00 C ATOM 19 C ARG A 3 -5.342 1.496 5.707 1.00 0.00 C ATOM 20 O ARG A 3 -5.893 2.407 5.121 1.00 0.00 O ATOM 21 CB ARG A 3 -7.206 -0.085 5.112 1.00 0.00 C ATOM 22 CG ARG A 3 -7.477 -1.428 4.431 1.00 0.00 C ATOM 23 CD ARG A 3 -8.500 -1.239 3.308 1.00 0.00 C ATOM 24 NE ARG A 3 -7.688 -1.016 2.076 1.00 0.00 N ATOM 25 CZ ARG A 3 -8.281 -0.881 0.921 1.00 0.00 C ATOM 26 NH1 ARG A 3 -9.021 0.168 0.685 1.00 0.00 N ATOM 27 NH2 ARG A 3 -8.132 -1.794 -0.001 1.00 0.00 N ATOM 0 H ARG A 3 -6.158 -0.587 7.427 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.091 -0.301 4.604 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.793 -0.005 6.027 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.516 0.733 4.462 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.550 -1.836 4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.851 -2.147 5.160 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.139 -2.116 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.153 -0.390 3.509 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.671 -0.969 2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.136 0.883 1.403 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.484 0.273 -0.218 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.552 -2.613 0.181 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.596 -1.688 -0.903 1.00 0.00 H new ATOM 41 N TRP A 4 -4.414 1.722 6.600 1.00 0.00 N ATOM 42 CA TRP A 4 -3.998 3.121 6.930 1.00 0.00 C ATOM 43 C TRP A 4 -2.541 3.356 6.524 1.00 0.00 C ATOM 44 O TRP A 4 -1.726 3.789 7.318 1.00 0.00 O ATOM 45 CB TRP A 4 -4.160 3.213 8.446 1.00 0.00 C ATOM 46 CG TRP A 4 -4.673 4.569 8.821 1.00 0.00 C ATOM 47 CD1 TRP A 4 -5.716 5.202 8.232 1.00 0.00 C ATOM 48 CD2 TRP A 4 -4.182 5.467 9.854 1.00 0.00 C ATOM 49 NE1 TRP A 4 -5.888 6.434 8.836 1.00 0.00 N ATOM 50 CE2 TRP A 4 -4.969 6.640 9.848 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.139 5.371 10.789 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.725 7.687 10.738 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -2.892 6.420 11.687 1.00 0.00 C ATOM 54 CH2 TRP A 4 -3.684 7.576 11.664 1.00 0.00 C ATOM 0 H TRP A 4 -3.923 0.994 7.119 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.588 3.871 6.403 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.850 2.444 8.794 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.203 3.028 8.935 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.315 4.809 7.424 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.605 7.108 8.568 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.523 4.484 10.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.336 8.577 10.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.086 6.336 12.401 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.490 8.379 12.360 1.00 0.00 H new ATOM 65 N LEU A 5 -2.211 3.081 5.293 1.00 0.00 N ATOM 66 CA LEU A 5 -0.810 3.296 4.823 1.00 0.00 C ATOM 67 C LEU A 5 -0.665 4.698 4.223 1.00 0.00 C ATOM 68 O LEU A 5 -0.205 4.862 3.110 1.00 0.00 O ATOM 69 CB LEU A 5 -0.584 2.223 3.757 1.00 0.00 C ATOM 70 CG LEU A 5 -0.729 0.835 4.389 1.00 0.00 C ATOM 71 CD1 LEU A 5 -1.384 -0.119 3.388 1.00 0.00 C ATOM 72 CD2 LEU A 5 0.653 0.300 4.770 1.00 0.00 C ATOM 0 H LEU A 5 -2.852 2.715 4.589 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.083 3.223 5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.304 2.342 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.408 2.333 3.320 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.351 0.908 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.486 -1.106 3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.369 0.259 3.116 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.764 -0.191 2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.550 -0.688 5.220 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.274 0.229 3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.121 0.977 5.485 1.00 0.00 H new ATOM 84 N ARG A 6 -1.053 5.712 4.953 1.00 0.00 N ATOM 85 CA ARG A 6 -0.953 7.105 4.416 1.00 0.00 C ATOM 86 C ARG A 6 0.494 7.425 4.033 1.00 0.00 C ATOM 87 O ARG A 6 0.750 8.222 3.148 1.00 0.00 O ATOM 88 CB ARG A 6 -1.395 7.999 5.577 1.00 0.00 C ATOM 89 CG ARG A 6 -1.740 9.397 5.053 1.00 0.00 C ATOM 90 CD ARG A 6 -1.418 10.445 6.127 1.00 0.00 C ATOM 91 NE ARG A 6 -0.460 11.383 5.478 1.00 0.00 N ATOM 92 CZ ARG A 6 -0.876 12.537 5.030 1.00 0.00 C ATOM 93 NH1 ARG A 6 -1.583 12.596 3.934 1.00 0.00 N ATOM 94 NH2 ARG A 6 -0.587 13.632 5.678 1.00 0.00 N ATOM 0 H ARG A 6 -1.434 5.637 5.896 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.561 7.247 3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.261 7.563 6.074 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.600 8.065 6.320 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.173 9.606 4.146 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.796 9.446 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.319 10.965 6.453 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.979 9.982 7.011 1.00 0.00 H new ATOM 0 HE ARG A 6 0.522 11.124 5.383 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.811 11.741 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.908 13.498 3.584 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.036 13.587 6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.912 14.533 5.327 1.00 0.00 H new ATOM 108 N GLY A 7 1.439 6.799 4.680 1.00 0.00 N ATOM 109 CA GLY A 7 2.874 7.048 4.345 1.00 0.00 C ATOM 110 C GLY A 7 3.649 5.734 4.460 1.00 0.00 C ATOM 111 O GLY A 7 4.810 5.717 4.820 1.00 0.00 O ATOM 0 H GLY A 7 1.281 6.124 5.428 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.961 7.449 3.335 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.294 7.793 5.021 1.00 0.00 H new ATOM 115 N ASP A 8 3.002 4.634 4.154 1.00 0.00 N ATOM 116 CA ASP A 8 3.662 3.284 4.229 1.00 0.00 C ATOM 117 C ASP A 8 4.602 3.170 5.441 1.00 0.00 C ATOM 118 O ASP A 8 5.606 2.487 5.396 1.00 0.00 O ATOM 119 CB ASP A 8 4.430 3.115 2.913 1.00 0.00 C ATOM 120 CG ASP A 8 5.540 4.162 2.801 1.00 0.00 C ATOM 121 OD1 ASP A 8 6.463 4.104 3.597 1.00 0.00 O ATOM 122 OD2 ASP A 8 5.450 4.997 1.917 1.00 0.00 O ATOM 0 H ASP A 8 2.029 4.611 3.850 1.00 0.00 H new ATOM 0 HA ASP A 8 2.919 2.498 4.362 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.859 2.114 2.862 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.745 3.211 2.071 1.00 0.00 H new ATOM 127 N TRP A 9 4.272 3.824 6.522 1.00 0.00 N ATOM 128 CA TRP A 9 5.129 3.749 7.744 1.00 0.00 C ATOM 129 C TRP A 9 4.768 2.510 8.559 1.00 0.00 C ATOM 130 O TRP A 9 5.530 1.568 8.665 1.00 0.00 O ATOM 131 CB TRP A 9 4.820 5.018 8.523 1.00 0.00 C ATOM 132 CG TRP A 9 6.102 5.793 8.681 1.00 0.00 C ATOM 133 CD1 TRP A 9 6.508 6.818 7.889 1.00 0.00 C ATOM 134 CD2 TRP A 9 7.170 5.589 9.654 1.00 0.00 C ATOM 135 NE1 TRP A 9 7.734 7.277 8.344 1.00 0.00 N ATOM 136 CE2 TRP A 9 8.183 6.552 9.427 1.00 0.00 C ATOM 137 CE3 TRP A 9 7.351 4.680 10.712 1.00 0.00 C ATOM 138 CZ2 TRP A 9 9.329 6.611 10.220 1.00 0.00 C ATOM 139 CZ3 TRP A 9 8.507 4.734 11.510 1.00 0.00 C ATOM 140 CH2 TRP A 9 9.492 5.700 11.265 1.00 0.00 C ATOM 0 H TRP A 9 3.442 4.410 6.613 1.00 0.00 H new ATOM 0 HA TRP A 9 6.190 3.673 7.505 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.076 5.616 7.997 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.400 4.773 9.499 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.965 7.211 7.043 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.243 8.057 7.928 1.00 0.00 H new ATOM 0 HE3 TRP A 9 6.596 3.935 10.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.086 7.357 10.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.637 4.027 12.316 1.00 0.00 H new ATOM 0 HH2 TRP A 9 10.376 5.740 11.884 1.00 0.00 H new ATOM 151 N ARG A 10 3.608 2.518 9.137 1.00 0.00 N ATOM 152 CA ARG A 10 3.158 1.354 9.959 1.00 0.00 C ATOM 153 C ARG A 10 2.804 0.164 9.058 1.00 0.00 C ATOM 154 O ARG A 10 1.649 -0.091 8.776 1.00 0.00 O ATOM 155 CB ARG A 10 1.918 1.854 10.703 1.00 0.00 C ATOM 156 CG ARG A 10 2.340 2.466 12.041 1.00 0.00 C ATOM 157 CD ARG A 10 1.447 3.667 12.361 1.00 0.00 C ATOM 158 NE ARG A 10 1.836 4.078 13.739 1.00 0.00 N ATOM 159 CZ ARG A 10 1.004 4.766 14.474 1.00 0.00 C ATOM 160 NH1 ARG A 10 0.601 5.942 14.076 1.00 0.00 N ATOM 161 NH2 ARG A 10 0.575 4.277 15.605 1.00 0.00 N ATOM 0 H ARG A 10 2.940 3.286 9.079 1.00 0.00 H new ATOM 0 HA ARG A 10 3.934 1.008 10.642 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.393 2.596 10.101 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.224 1.030 10.870 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.263 1.721 12.833 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.384 2.778 11.997 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.604 4.477 11.648 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.392 3.399 12.312 1.00 0.00 H new ATOM 0 HE ARG A 10 2.752 3.822 14.108 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.936 6.323 13.191 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.049 6.480 14.650 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.889 3.358 15.915 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.075 4.814 16.179 1.00 0.00 H new ATOM 175 N GLN A 11 3.791 -0.565 8.606 1.00 0.00 N ATOM 176 CA GLN A 11 3.514 -1.739 7.724 1.00 0.00 C ATOM 177 C GLN A 11 3.000 -2.923 8.550 1.00 0.00 C ATOM 178 O GLN A 11 3.665 -3.401 9.449 1.00 0.00 O ATOM 179 CB GLN A 11 4.861 -2.078 7.086 1.00 0.00 C ATOM 180 CG GLN A 11 5.112 -1.148 5.895 1.00 0.00 C ATOM 181 CD GLN A 11 6.617 -0.929 5.726 1.00 0.00 C ATOM 182 OE1 GLN A 11 7.249 -1.577 4.916 1.00 0.00 O ATOM 183 NE2 GLN A 11 7.221 -0.036 6.462 1.00 0.00 N ATOM 0 H GLN A 11 4.777 -0.399 8.809 1.00 0.00 H new ATOM 0 HA GLN A 11 2.749 -1.521 6.979 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.660 -1.970 7.820 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.868 -3.117 6.757 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.693 -1.581 4.987 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.610 -0.193 6.054 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.690 0.508 7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.224 0.118 6.357 1.00 0.00 H new ATOM 192 N CYS A 12 1.821 -3.400 8.249 1.00 0.00 N ATOM 193 CA CYS A 12 1.263 -4.559 9.008 1.00 0.00 C ATOM 194 C CYS A 12 1.626 -5.876 8.312 1.00 0.00 C ATOM 195 O CYS A 12 1.113 -6.184 7.254 1.00 0.00 O ATOM 196 CB CYS A 12 -0.249 -4.342 9.006 1.00 0.00 C ATOM 197 SG CYS A 12 -0.678 -3.104 10.254 1.00 0.00 S ATOM 0 H CYS A 12 1.219 -3.037 7.510 1.00 0.00 H new ATOM 0 HA CYS A 12 1.662 -4.621 10.021 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.579 -4.012 8.021 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.763 -5.280 9.216 1.00 0.00 H new