USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.0283 (180deg=-0.199) USER MOD Single : A 8 THR OG1 : rot 67:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.774 0.015 -0.829 1.00 25.00 N ATOM 30 CA LEU A 3 -17.695 -1.445 -0.760 1.00 25.00 C ATOM 31 C LEU A 3 -18.428 -2.061 -1.952 1.00 25.00 C ATOM 32 O LEU A 3 -17.904 -2.944 -2.630 1.00 25.00 O ATOM 33 CB LEU A 3 -18.302 -1.965 0.550 1.00 25.00 C ATOM 34 CG LEU A 3 -18.125 -3.473 0.786 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.652 -3.837 0.974 1.00 25.00 C ATOM 36 CD2 LEU A 3 -18.914 -3.899 2.007 1.00 25.00 C ATOM 0 HA LEU A 3 -16.644 -1.734 -0.790 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.851 -1.425 1.383 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.367 -1.732 0.559 1.00 25.00 H new ATOM 0 HG LEU A 3 -18.497 -3.998 -0.094 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.561 -4.911 1.139 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -16.092 -3.558 0.082 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -16.252 -3.302 1.836 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -18.784 -4.969 2.169 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.556 -3.354 2.880 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.971 -3.681 1.852 1.00 25.00 H new ATOM 48 N LYS A 4 -19.620 -1.550 -2.239 1.00 25.00 N ATOM 49 CA LYS A 4 -20.402 -2.012 -3.390 1.00 25.00 C ATOM 50 C LYS A 4 -19.655 -1.708 -4.683 1.00 25.00 C ATOM 51 O LYS A 4 -19.640 -2.521 -5.602 1.00 25.00 O ATOM 52 CB LYS A 4 -21.774 -1.322 -3.398 1.00 25.00 C ATOM 53 CG LYS A 4 -22.739 -1.834 -4.472 1.00 25.00 C ATOM 54 CD LYS A 4 -24.036 -1.033 -4.447 1.00 25.00 C ATOM 55 CE LYS A 4 -25.015 -1.500 -5.512 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.260 -0.649 -5.508 1.00 25.00 N ATOM 0 H LYS A 4 -20.070 -0.815 -1.693 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.548 -3.090 -3.313 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.237 -1.452 -2.420 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.627 -0.251 -3.541 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.274 -1.755 -5.455 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.953 -2.890 -4.304 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.499 -1.124 -3.464 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.813 0.023 -4.598 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.541 -1.454 -6.493 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.281 -2.542 -5.335 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -26.914 -0.987 -6.243 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.722 -0.713 -4.578 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.005 0.341 -5.700 1.00 25.00 H new ATOM 70 N TRP A 5 -19.006 -0.556 -4.736 1.00 25.00 N ATOM 71 CA TRP A 5 -18.245 -0.154 -5.921 1.00 25.00 C ATOM 72 C TRP A 5 -17.145 -1.165 -6.242 1.00 25.00 C ATOM 73 O TRP A 5 -17.047 -1.641 -7.371 1.00 25.00 O ATOM 74 CB TRP A 5 -17.636 1.235 -5.690 1.00 25.00 C ATOM 75 CG TRP A 5 -17.031 1.855 -6.908 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.684 2.408 -7.958 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.627 2.029 -7.197 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.818 2.912 -8.882 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.540 2.709 -8.448 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.435 1.699 -6.520 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.309 3.069 -9.027 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.190 2.054 -7.103 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.144 2.743 -8.353 1.00 25.00 C ATOM 0 H TRP A 5 -18.987 0.122 -3.974 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.924 -0.119 -6.773 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.411 1.899 -5.306 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -16.871 1.159 -4.918 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.759 2.445 -8.052 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -17.082 3.367 -9.756 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.469 1.184 -5.572 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.274 3.587 -9.974 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.270 1.801 -6.597 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.189 3.013 -8.778 1.00 25.00 H new ATOM 94 N ILE A 6 -16.355 -1.535 -5.241 1.00 25.00 N ATOM 95 CA ILE A 6 -15.262 -2.492 -5.448 1.00 25.00 C ATOM 96 C ILE A 6 -15.826 -3.856 -5.848 1.00 25.00 C ATOM 97 O ILE A 6 -15.348 -4.478 -6.795 1.00 25.00 O ATOM 98 CB ILE A 6 -14.375 -2.650 -4.171 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.765 -1.291 -3.766 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.226 -3.665 -4.430 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.214 -1.247 -2.328 1.00 25.00 C ATOM 0 H ILE A 6 -16.445 -1.193 -4.284 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.634 -2.100 -6.249 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.009 -3.018 -3.364 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -12.960 -1.046 -4.459 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.525 -0.518 -3.875 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.618 -3.763 -3.531 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.649 -4.635 -4.690 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.604 -3.309 -5.251 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.804 -0.257 -2.125 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.019 -1.458 -1.623 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.429 -1.995 -2.216 1.00 25.00 H new ATOM 113 N LYS A 7 -16.870 -4.315 -5.168 1.00 25.00 N ATOM 114 CA LYS A 7 -17.467 -5.618 -5.488 1.00 25.00 C ATOM 115 C LYS A 7 -18.041 -5.652 -6.901 1.00 25.00 C ATOM 116 O LYS A 7 -18.022 -6.700 -7.552 1.00 25.00 O ATOM 117 CB LYS A 7 -18.558 -5.959 -4.475 1.00 25.00 C ATOM 118 CG LYS A 7 -18.003 -6.225 -3.078 1.00 25.00 C ATOM 119 CD LYS A 7 -19.109 -6.316 -2.033 1.00 25.00 C ATOM 120 CE LYS A 7 -19.891 -7.635 -2.097 1.00 25.00 C ATOM 121 NZ LYS A 7 -19.032 -8.825 -1.766 1.00 25.00 N ATOM 0 H LYS A 7 -17.320 -3.816 -4.400 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.673 -6.363 -5.436 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.273 -5.138 -4.427 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.104 -6.838 -4.818 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.433 -7.154 -3.085 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.311 -5.429 -2.805 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -18.672 -6.207 -1.040 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -19.800 -5.484 -2.170 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -20.730 -7.591 -1.403 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -20.310 -7.758 -3.096 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -19.638 -9.652 -1.589 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -18.395 -9.026 -2.563 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -18.468 -8.621 -0.916 1.00 25.00 H new ATOM 135 N THR A 8 -18.515 -4.516 -7.391 1.00 25.00 N ATOM 136 CA THR A 8 -19.033 -4.443 -8.757 1.00 25.00 C ATOM 137 C THR A 8 -17.878 -4.534 -9.761 1.00 25.00 C ATOM 138 O THR A 8 -17.981 -5.237 -10.767 1.00 25.00 O ATOM 139 CB THR A 8 -19.818 -3.128 -9.003 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.838 -2.983 -8.007 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.501 -3.145 -10.356 1.00 25.00 C ATOM 0 H THR A 8 -18.554 -3.638 -6.873 1.00 25.00 H new ATOM 0 HA THR A 8 -19.716 -5.282 -8.894 1.00 25.00 H new ATOM 0 HB THR A 8 -19.105 -2.305 -8.961 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.422 -2.850 -7.130 1.00 25.00 H new ATOM 0 HG21 THR A 8 -21.044 -2.211 -10.501 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.752 -3.255 -11.140 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.199 -3.981 -10.401 1.00 25.00 H new ATOM 149 N LEU A 9 -16.772 -3.853 -9.483 1.00 25.00 N ATOM 150 CA LEU A 9 -15.614 -3.884 -10.386 1.00 25.00 C ATOM 151 C LEU A 9 -14.980 -5.270 -10.441 1.00 25.00 C ATOM 152 O LEU A 9 -14.580 -5.737 -11.514 1.00 25.00 O ATOM 153 CB LEU A 9 -14.544 -2.883 -9.937 1.00 25.00 C ATOM 154 CG LEU A 9 -14.862 -1.389 -10.088 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.695 -0.602 -9.523 1.00 25.00 C ATOM 156 CD2 LEU A 9 -15.094 -0.987 -11.548 1.00 25.00 C ATOM 0 H LEU A 9 -16.647 -3.277 -8.651 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.984 -3.618 -11.376 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.323 -3.075 -8.887 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.633 -3.091 -10.498 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.785 -1.174 -9.549 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.896 0.465 -9.618 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.562 -0.854 -8.471 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.788 -0.851 -10.073 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.315 0.079 -11.601 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -14.198 -1.201 -12.131 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.934 -1.552 -11.952 1.00 25.00 H new ATOM 168 N LEU A 10 -14.894 -5.927 -9.292 1.00 25.00 N ATOM 169 CA LEU A 10 -14.337 -7.277 -9.215 1.00 25.00 C ATOM 170 C LEU A 10 -15.222 -8.257 -9.972 1.00 25.00 C ATOM 171 O LEU A 10 -14.748 -9.186 -10.616 1.00 25.00 O ATOM 172 CB LEU A 10 -14.223 -7.738 -7.755 1.00 25.00 C ATOM 173 CG LEU A 10 -13.139 -7.072 -6.889 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.304 -7.542 -5.450 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.734 -7.407 -7.378 1.00 25.00 C ATOM 0 H LEU A 10 -15.203 -5.548 -8.397 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.344 -7.254 -9.663 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.187 -7.575 -7.273 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.043 -8.813 -7.753 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.261 -5.991 -6.958 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.541 -7.077 -4.826 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.292 -7.260 -5.086 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.197 -8.626 -5.407 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.000 -6.917 -6.739 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.584 -8.486 -7.342 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.613 -7.058 -8.404 1.00 25.00 H new