USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 16.563 -3.802 5.233 1.00 25.00 N ATOM 30 CA LEU A 3 17.094 -4.130 3.913 1.00 25.00 C ATOM 31 C LEU A 3 17.508 -5.599 3.819 1.00 25.00 C ATOM 32 O LEU A 3 17.272 -6.239 2.805 1.00 25.00 O ATOM 33 CB LEU A 3 18.292 -3.231 3.561 1.00 25.00 C ATOM 34 CG LEU A 3 18.735 -3.259 2.090 1.00 25.00 C ATOM 35 CD1 LEU A 3 17.625 -2.720 1.158 1.00 25.00 C ATOM 36 CD2 LEU A 3 20.010 -2.433 1.899 1.00 25.00 C ATOM 0 HA LEU A 3 16.293 -3.953 3.196 1.00 25.00 H new ATOM 0 HB2 LEU A 3 18.043 -2.204 3.827 1.00 25.00 H new ATOM 0 HB3 LEU A 3 19.138 -3.525 4.182 1.00 25.00 H new ATOM 0 HG LEU A 3 18.934 -4.298 1.826 1.00 25.00 H new ATOM 0 HD11 LEU A 3 17.970 -2.753 0.125 1.00 25.00 H new ATOM 0 HD12 LEU A 3 16.732 -3.336 1.262 1.00 25.00 H new ATOM 0 HD13 LEU A 3 17.390 -1.691 1.429 1.00 25.00 H new ATOM 0 HD21 LEU A 3 20.310 -2.464 0.852 1.00 25.00 H new ATOM 0 HD22 LEU A 3 19.822 -1.400 2.193 1.00 25.00 H new ATOM 0 HD23 LEU A 3 20.807 -2.846 2.517 1.00 25.00 H new ATOM 48 N LYS A 4 18.059 -6.151 4.895 1.00 25.00 N ATOM 49 CA LYS A 4 18.437 -7.571 4.914 1.00 25.00 C ATOM 50 C LYS A 4 17.212 -8.452 4.711 1.00 25.00 C ATOM 51 O LYS A 4 17.259 -9.420 3.963 1.00 25.00 O ATOM 52 CB LYS A 4 19.137 -7.934 6.227 1.00 25.00 C ATOM 53 CG LYS A 4 20.584 -7.452 6.251 1.00 25.00 C ATOM 54 CD LYS A 4 21.277 -7.772 7.567 1.00 25.00 C ATOM 55 CE LYS A 4 22.720 -7.251 7.553 1.00 25.00 C ATOM 56 NZ LYS A 4 23.437 -7.559 8.821 1.00 25.00 N ATOM 0 H LYS A 4 18.255 -5.648 5.760 1.00 25.00 H new ATOM 0 HA LYS A 4 19.134 -7.745 4.094 1.00 25.00 H new ATOM 0 HB2 LYS A 4 18.593 -7.493 7.062 1.00 25.00 H new ATOM 0 HB3 LYS A 4 19.112 -9.015 6.365 1.00 25.00 H new ATOM 0 HG2 LYS A 4 21.133 -7.916 5.432 1.00 25.00 H new ATOM 0 HG3 LYS A 4 20.609 -6.375 6.082 1.00 25.00 H new ATOM 0 HD2 LYS A 4 20.729 -7.320 8.393 1.00 25.00 H new ATOM 0 HD3 LYS A 4 21.274 -8.849 7.734 1.00 25.00 H new ATOM 0 HE2 LYS A 4 23.258 -7.695 6.715 1.00 25.00 H new ATOM 0 HE3 LYS A 4 22.715 -6.173 7.392 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 24.408 -7.190 8.769 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 22.939 -7.114 9.618 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 23.465 -8.589 8.962 1.00 25.00 H new ATOM 70 N PHE A 5 16.084 -8.081 5.302 1.00 25.00 N ATOM 71 CA PHE A 5 14.849 -8.842 5.100 1.00 25.00 C ATOM 72 C PHE A 5 14.299 -8.674 3.678 1.00 25.00 C ATOM 73 O PHE A 5 13.701 -9.592 3.127 1.00 25.00 O ATOM 74 CB PHE A 5 13.772 -8.431 6.097 1.00 25.00 C ATOM 75 CG PHE A 5 14.119 -8.736 7.527 1.00 25.00 C ATOM 76 CD1 PHE A 5 14.339 -10.063 7.940 1.00 25.00 C ATOM 77 CD2 PHE A 5 14.201 -7.694 8.476 1.00 25.00 C ATOM 78 CE1 PHE A 5 14.645 -10.361 9.288 1.00 25.00 C ATOM 79 CE2 PHE A 5 14.501 -7.983 9.824 1.00 25.00 C ATOM 80 CZ PHE A 5 14.723 -9.315 10.231 1.00 25.00 C ATOM 0 H PHE A 5 15.994 -7.272 5.916 1.00 25.00 H new ATOM 0 HA PHE A 5 15.108 -9.889 5.257 1.00 25.00 H new ATOM 0 HB2 PHE A 5 13.588 -7.361 5.998 1.00 25.00 H new ATOM 0 HB3 PHE A 5 12.842 -8.939 5.843 1.00 25.00 H new ATOM 0 HD1 PHE A 5 14.273 -10.864 7.218 1.00 25.00 H new ATOM 0 HD2 PHE A 5 14.034 -6.672 8.169 1.00 25.00 H new ATOM 0 HE1 PHE A 5 14.818 -11.382 9.593 1.00 25.00 H new ATOM 0 HE2 PHE A 5 14.561 -7.182 10.546 1.00 25.00 H new ATOM 0 HZ PHE A 5 14.952 -9.534 11.263 1.00 25.00 H new ATOM 90 N ILE A 6 14.524 -7.517 3.078 1.00 25.00 N ATOM 91 CA ILE A 6 14.093 -7.275 1.699 1.00 25.00 C ATOM 92 C ILE A 6 14.925 -8.153 0.766 1.00 25.00 C ATOM 93 O ILE A 6 14.388 -8.773 -0.151 1.00 25.00 O ATOM 94 CB ILE A 6 14.238 -5.768 1.305 1.00 25.00 C ATOM 95 CG1 ILE A 6 13.206 -4.921 2.083 1.00 25.00 C ATOM 96 CG2 ILE A 6 14.044 -5.576 -0.212 1.00 25.00 C ATOM 97 CD1 ILE A 6 13.469 -3.403 2.072 1.00 25.00 C ATOM 0 H ILE A 6 15.000 -6.729 3.517 1.00 25.00 H new ATOM 0 HA ILE A 6 13.037 -7.528 1.610 1.00 25.00 H new ATOM 0 HB ILE A 6 15.244 -5.438 1.565 1.00 25.00 H new ATOM 0 HG12 ILE A 6 12.217 -5.106 1.664 1.00 25.00 H new ATOM 0 HG13 ILE A 6 13.183 -5.263 3.118 1.00 25.00 H new ATOM 0 HG21 ILE A 6 14.149 -4.520 -0.462 1.00 25.00 H new ATOM 0 HG22 ILE A 6 14.796 -6.153 -0.751 1.00 25.00 H new ATOM 0 HG23 ILE A 6 13.050 -5.919 -0.498 1.00 25.00 H new ATOM 0 HD11 ILE A 6 12.692 -2.895 2.644 1.00 25.00 H new ATOM 0 HD12 ILE A 6 14.441 -3.199 2.520 1.00 25.00 H new ATOM 0 HD13 ILE A 6 13.460 -3.040 1.044 1.00 25.00 H new ATOM 109 N LYS A 7 16.222 -8.259 1.029 1.00 25.00 N ATOM 110 CA LYS A 7 17.089 -9.131 0.239 1.00 25.00 C ATOM 111 C LYS A 7 16.736 -10.596 0.416 1.00 25.00 C ATOM 112 O LYS A 7 16.941 -11.389 -0.500 1.00 25.00 O ATOM 113 CB LYS A 7 18.554 -8.894 0.607 1.00 25.00 C ATOM 114 CG LYS A 7 19.091 -7.560 0.092 1.00 25.00 C ATOM 115 CD LYS A 7 20.568 -7.449 0.387 1.00 25.00 C ATOM 116 CE LYS A 7 21.145 -6.155 -0.182 1.00 25.00 C ATOM 117 NZ LYS A 7 22.602 -6.058 0.125 1.00 25.00 N ATOM 0 H LYS A 7 16.697 -7.756 1.779 1.00 25.00 H new ATOM 0 HA LYS A 7 16.934 -8.881 -0.811 1.00 25.00 H new ATOM 0 HB2 LYS A 7 18.660 -8.928 1.691 1.00 25.00 H new ATOM 0 HB3 LYS A 7 19.160 -9.704 0.202 1.00 25.00 H new ATOM 0 HG2 LYS A 7 18.919 -7.479 -0.981 1.00 25.00 H new ATOM 0 HG3 LYS A 7 18.555 -6.736 0.563 1.00 25.00 H new ATOM 0 HD2 LYS A 7 20.730 -7.481 1.464 1.00 25.00 H new ATOM 0 HD3 LYS A 7 21.093 -8.304 -0.040 1.00 25.00 H new ATOM 0 HE2 LYS A 7 20.991 -6.124 -1.261 1.00 25.00 H new ATOM 0 HE3 LYS A 7 20.620 -5.298 0.240 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 22.981 -5.173 -0.268 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 22.741 -6.067 1.156 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 23.101 -6.867 -0.298 1.00 25.00 H new ATOM 131 N TRP A 8 16.194 -10.967 1.567 1.00 25.00 N ATOM 132 CA TRP A 8 15.747 -12.341 1.788 1.00 25.00 C ATOM 133 C TRP A 8 14.523 -12.610 0.904 1.00 25.00 C ATOM 134 O TRP A 8 14.387 -13.701 0.318 1.00 25.00 O ATOM 135 CB TRP A 8 15.408 -12.569 3.267 1.00 25.00 C ATOM 136 CG TRP A 8 14.145 -13.367 3.470 1.00 25.00 C ATOM 137 CD1 TRP A 8 12.885 -12.888 3.621 1.00 25.00 C ATOM 138 CD2 TRP A 8 14.026 -14.797 3.521 1.00 25.00 C ATOM 139 NE1 TRP A 8 11.977 -13.895 3.739 1.00 25.00 N ATOM 140 CE2 TRP A 8 12.635 -15.090 3.690 1.00 25.00 C ATOM 141 CE3 TRP A 8 14.940 -15.864 3.439 1.00 25.00 C ATOM 142 CZ2 TRP A 8 12.150 -16.409 3.784 1.00 25.00 C ATOM 143 CZ3 TRP A 8 14.457 -17.190 3.537 1.00 25.00 C ATOM 144 CH2 TRP A 8 13.060 -17.449 3.704 1.00 25.00 C ATOM 0 H TRP A 8 16.052 -10.342 2.361 1.00 25.00 H new ATOM 0 HA TRP A 8 16.547 -13.032 1.523 1.00 25.00 H new ATOM 0 HB2 TRP A 8 16.238 -13.086 3.748 1.00 25.00 H new ATOM 0 HB3 TRP A 8 15.304 -11.604 3.762 1.00 25.00 H new ATOM 0 HD1 TRP A 8 12.634 -11.838 3.645 1.00 25.00 H new ATOM 0 HE1 TRP A 8 10.970 -13.776 3.846 1.00 25.00 H new ATOM 0 HE3 TRP A 8 15.994 -15.673 3.303 1.00 25.00 H new ATOM 0 HZ2 TRP A 8 11.096 -16.604 3.915 1.00 25.00 H new ATOM 0 HZ3 TRP A 8 15.151 -18.016 3.485 1.00 25.00 H new ATOM 0 HH2 TRP A 8 12.711 -18.469 3.768 1.00 25.00 H new ATOM 155 N LEU A 9 13.632 -11.627 0.790 1.00 25.00 N ATOM 156 CA LEU A 9 12.424 -11.793 -0.012 1.00 25.00 C ATOM 157 C LEU A 9 12.777 -11.881 -1.492 1.00 25.00 C ATOM 158 O LEU A 9 12.312 -12.770 -2.197 1.00 25.00 O ATOM 159 CB LEU A 9 11.464 -10.615 0.207 1.00 25.00 C ATOM 160 CG LEU A 9 10.784 -10.530 1.579 1.00 25.00 C ATOM 161 CD1 LEU A 9 10.207 -9.130 1.789 1.00 25.00 C ATOM 162 CD2 LEU A 9 9.686 -11.575 1.712 1.00 25.00 C ATOM 0 H LEU A 9 13.723 -10.716 1.239 1.00 25.00 H new ATOM 0 HA LEU A 9 11.937 -12.717 0.301 1.00 25.00 H new ATOM 0 HB2 LEU A 9 12.017 -9.690 0.043 1.00 25.00 H new ATOM 0 HB3 LEU A 9 10.687 -10.662 -0.556 1.00 25.00 H new ATOM 0 HG LEU A 9 11.534 -10.729 2.345 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.726 -9.078 2.766 1.00 25.00 H new ATOM 0 HD12 LEU A 9 11.010 -8.394 1.740 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.473 -8.918 1.011 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.221 -11.491 2.694 1.00 25.00 H new ATOM 0 HD22 LEU A 9 8.934 -11.413 0.940 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.115 -12.570 1.597 1.00 25.00 H new ATOM 174 N LEU A 10 13.613 -10.965 -1.951 1.00 25.00 N ATOM 175 CA LEU A 10 14.021 -10.920 -3.354 1.00 25.00 C ATOM 176 C LEU A 10 14.890 -12.113 -3.751 1.00 25.00 C ATOM 177 O LEU A 10 15.956 -12.360 -3.196 1.00 25.00 O ATOM 178 CB LEU A 10 14.785 -9.625 -3.637 1.00 25.00 C ATOM 179 CG LEU A 10 13.980 -8.317 -3.541 1.00 25.00 C ATOM 180 CD1 LEU A 10 14.953 -7.143 -3.626 1.00 25.00 C ATOM 181 CD2 LEU A 10 12.922 -8.183 -4.634 1.00 25.00 C ATOM 0 H LEU A 10 14.028 -10.235 -1.371 1.00 25.00 H new ATOM 0 HA LEU A 10 13.109 -10.961 -3.950 1.00 25.00 H new ATOM 0 HB2 LEU A 10 15.621 -9.563 -2.940 1.00 25.00 H new ATOM 0 HB3 LEU A 10 15.209 -9.691 -4.639 1.00 25.00 H new ATOM 0 HG LEU A 10 13.447 -8.324 -2.590 1.00 25.00 H new ATOM 0 HD11 LEU A 10 14.400 -6.206 -3.560 1.00 25.00 H new ATOM 0 HD12 LEU A 10 15.667 -7.202 -2.804 1.00 25.00 H new ATOM 0 HD13 LEU A 10 15.488 -7.182 -4.575 1.00 25.00 H new ATOM 0 HD21 LEU A 10 12.389 -7.240 -4.511 1.00 25.00 H new ATOM 0 HD22 LEU A 10 13.404 -8.203 -5.611 1.00 25.00 H new ATOM 0 HD23 LEU A 10 12.216 -9.011 -4.561 1.00 25.00 H new