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+ -176:sc= 0 (180deg=-0.0176) USER MOD Single : A 8 THR OG1 : rot 66:sc= 0.948 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.681 -0.007 -0.829 1.00 25.00 N ATOM 30 CA LEU A 3 -17.485 -1.465 -0.739 1.00 25.00 C ATOM 31 C LEU A 3 -18.246 -2.175 -1.857 1.00 25.00 C ATOM 32 O LEU A 3 -17.734 -3.098 -2.478 1.00 25.00 O ATOM 33 CB LEU A 3 -17.953 -1.994 0.622 1.00 25.00 C ATOM 34 CG LEU A 3 -17.032 -1.604 1.789 1.00 25.00 C ATOM 35 CD1 LEU A 3 -17.719 -1.858 3.129 1.00 25.00 C ATOM 36 CD2 LEU A 3 -15.736 -2.409 1.743 1.00 25.00 C ATOM 0 HA LEU A 3 -16.420 -1.669 -0.847 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -18.956 -1.618 0.822 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -18.023 -3.081 0.574 1.00 25.00 H new ATOM 0 HG LEU A 3 -16.808 -0.542 1.690 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -17.049 -1.575 3.941 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -18.632 -1.265 3.188 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -17.967 -2.916 3.216 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -15.097 -2.118 2.577 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -15.965 -3.472 1.815 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -15.218 -2.212 0.804 1.00 25.00 H new ATOM 48 N LYS A 4 -19.453 -1.710 -2.145 1.00 25.00 N ATOM 49 CA LYS A 4 -20.257 -2.276 -3.233 1.00 25.00 C ATOM 50 C LYS A 4 -19.659 -1.879 -4.575 1.00 25.00 C ATOM 51 O LYS A 4 -19.661 -2.665 -5.519 1.00 25.00 O ATOM 52 CB LYS A 4 -21.712 -1.798 -3.129 1.00 25.00 C ATOM 53 CG LYS A 4 -22.653 -2.351 -4.209 1.00 25.00 C ATOM 54 CD LYS A 4 -22.828 -3.855 -4.132 1.00 25.00 C ATOM 55 CE LYS A 4 -23.807 -4.329 -5.190 1.00 25.00 C ATOM 56 NZ LYS A 4 -24.042 -5.811 -5.090 1.00 25.00 N ATOM 0 H LYS A 4 -19.902 -0.943 -1.644 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.249 -3.363 -3.151 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.102 -2.078 -2.150 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.726 -0.709 -3.179 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -23.628 -1.872 -4.113 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.263 -2.086 -5.192 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -21.865 -4.347 -4.272 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.189 -4.135 -3.142 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.753 -3.800 -5.077 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -23.422 -4.085 -6.180 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -24.715 -6.106 -5.826 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -23.142 -6.315 -5.222 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -24.432 -6.038 -4.153 1.00 25.00 H new ATOM 70 N TRP A 5 -19.096 -0.683 -4.653 1.00 25.00 N ATOM 71 CA TRP A 5 -18.452 -0.233 -5.892 1.00 25.00 C ATOM 72 C TRP A 5 -17.258 -1.122 -6.243 1.00 25.00 C ATOM 73 O TRP A 5 -17.148 -1.595 -7.366 1.00 25.00 O ATOM 74 CB TRP A 5 -18.001 1.219 -5.773 1.00 25.00 C ATOM 75 CG TRP A 5 -17.416 1.745 -7.039 1.00 25.00 C ATOM 76 CD1 TRP A 5 -18.075 2.015 -8.188 1.00 25.00 C ATOM 77 CD2 TRP A 5 -16.035 2.064 -7.310 1.00 25.00 C ATOM 78 NE1 TRP A 5 -17.242 2.482 -9.153 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.970 2.539 -8.653 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.844 2.005 -6.552 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.768 2.948 -9.257 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.625 2.411 -7.158 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.603 2.878 -8.510 1.00 25.00 C ATOM 0 H TRP A 5 -19.068 -0.009 -3.888 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.188 -0.307 -6.692 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.852 1.837 -5.486 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.263 1.302 -4.975 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -19.138 1.876 -8.322 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -17.520 2.747 -10.098 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.860 1.657 -5.530 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.753 3.307 -10.275 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.706 2.367 -6.593 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.666 3.180 -8.954 1.00 25.00 H new ATOM 94 N ILE A 6 -16.406 -1.415 -5.273 1.00 25.00 N ATOM 95 CA ILE A 6 -15.265 -2.301 -5.523 1.00 25.00 C ATOM 96 C ILE A 6 -15.792 -3.700 -5.884 1.00 25.00 C ATOM 97 O ILE A 6 -15.265 -4.342 -6.783 1.00 25.00 O ATOM 98 CB ILE A 6 -14.324 -2.376 -4.275 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.672 -1.008 -3.977 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.215 -3.458 -4.469 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.681 -0.485 -5.054 1.00 25.00 C ATOM 0 H ILE A 6 -16.475 -1.062 -4.318 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.679 -1.902 -6.351 1.00 25.00 H new ATOM 0 HB ILE A 6 -14.944 -2.657 -3.424 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.463 -0.269 -3.848 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.143 -1.078 -3.026 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.577 -3.487 -3.586 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.680 -4.433 -4.613 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.614 -3.210 -5.343 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.283 0.481 -4.744 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.862 -1.195 -5.170 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -13.202 -0.374 -6.005 1.00 25.00 H new ATOM 113 N LYS A 7 -16.877 -4.142 -5.250 1.00 25.00 N ATOM 114 CA LYS A 7 -17.487 -5.426 -5.615 1.00 25.00 C ATOM 115 C LYS A 7 -18.010 -5.451 -7.046 1.00 25.00 C ATOM 116 O LYS A 7 -17.997 -6.484 -7.703 1.00 25.00 O ATOM 117 CB LYS A 7 -18.611 -5.808 -4.657 1.00 25.00 C ATOM 118 CG LYS A 7 -18.628 -7.302 -4.342 1.00 25.00 C ATOM 119 CD LYS A 7 -17.763 -7.602 -3.121 1.00 25.00 C ATOM 120 CE LYS A 7 -17.268 -9.059 -3.108 1.00 25.00 C ATOM 121 NZ LYS A 7 -18.334 -10.087 -3.335 1.00 25.00 N ATOM 0 H LYS A 7 -17.347 -3.643 -4.495 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.685 -6.160 -5.540 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.501 -5.246 -3.730 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.568 -5.521 -5.092 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.651 -7.629 -4.159 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -18.262 -7.865 -5.201 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -16.906 -6.928 -3.109 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -18.335 -7.406 -2.214 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -16.502 -9.175 -3.875 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -16.790 -9.257 -2.148 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -17.924 -11.038 -3.243 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -19.089 -9.965 -2.630 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -18.730 -9.972 -4.290 1.00 25.00 H new ATOM 135 N THR A 8 -18.428 -4.304 -7.552 1.00 25.00 N ATOM 136 CA THR A 8 -18.915 -4.184 -8.931 1.00 25.00 C ATOM 137 C THR A 8 -17.770 -4.375 -9.905 1.00 25.00 C ATOM 138 O THR A 8 -17.927 -4.990 -10.965 1.00 25.00 O ATOM 139 CB THR A 8 -19.537 -2.784 -9.181 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.514 -2.518 -8.174 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.222 -2.710 -10.527 1.00 25.00 C ATOM 0 H THR A 8 -18.443 -3.429 -7.028 1.00 25.00 H new ATOM 0 HA THR A 8 -19.674 -4.951 -9.081 1.00 25.00 H new ATOM 0 HB THR A 8 -18.729 -2.053 -9.155 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.073 -2.443 -7.302 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.645 -1.715 -10.666 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.497 -2.909 -11.316 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.019 -3.452 -10.571 1.00 25.00 H new ATOM 149 N LEU A 9 -16.605 -3.865 -9.537 1.00 25.00 N ATOM 150 CA LEU A 9 -15.409 -3.992 -10.375 1.00 25.00 C ATOM 151 C LEU A 9 -14.821 -5.399 -10.279 1.00 25.00 C ATOM 152 O LEU A 9 -14.192 -5.875 -11.213 1.00 25.00 O ATOM 153 CB LEU A 9 -14.362 -2.971 -9.919 1.00 25.00 C ATOM 154 CG LEU A 9 -14.779 -1.498 -9.939 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.681 -0.691 -9.291 1.00 25.00 C ATOM 156 CD2 LEU A 9 -15.039 -0.979 -11.346 1.00 25.00 C ATOM 0 H LEU A 9 -16.456 -3.358 -8.665 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.690 -3.806 -11.412 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.060 -3.225 -8.903 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.481 -3.083 -10.551 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.718 -1.400 -9.394 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.955 0.364 -9.293 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.540 -1.027 -8.264 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.753 -0.826 -9.847 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.331 0.070 -11.299 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -14.132 -1.077 -11.943 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.840 -1.558 -11.805 1.00 25.00 H new ATOM 168 N LEU A 10 -15.072 -6.060 -9.157 1.00 25.00 N ATOM 169 CA LEU A 10 -14.671 -7.444 -8.953 1.00 25.00 C ATOM 170 C LEU A 10 -15.518 -8.361 -9.833 1.00 25.00 C ATOM 171 O LEU A 10 -15.014 -9.256 -10.501 1.00 25.00 O ATOM 172 CB LEU A 10 -14.847 -7.852 -7.480 1.00 25.00 C ATOM 173 CG LEU A 10 -13.669 -7.522 -6.555 1.00 25.00 C ATOM 174 CD1 LEU A 10 -14.112 -7.498 -5.090 1.00 25.00 C ATOM 175 CD2 LEU A 10 -12.548 -8.552 -6.724 1.00 25.00 C ATOM 0 H LEU A 10 -15.561 -5.650 -8.361 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.619 -7.539 -9.221 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.740 -7.363 -7.090 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -15.028 -8.926 -7.438 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.300 -6.534 -6.831 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -13.258 -7.262 -4.455 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.884 -6.741 -4.956 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -14.510 -8.475 -4.814 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.721 -8.302 -6.060 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -12.925 -9.544 -6.476 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -12.199 -8.544 -7.757 1.00 25.00 H new