USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 hydrogens (2 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 1 ARG N :NH3+ -113:sc= -0.46 (180deg=-3.21!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.402 1.708 0.637 1.00 0.00 N ATOM 2 CA ARG A 1 -6.214 0.866 -0.287 1.00 0.00 C ATOM 3 C ARG A 1 -5.808 -0.596 -0.140 1.00 0.00 C ATOM 4 O ARG A 1 -6.662 -1.479 -0.089 1.00 0.00 O ATOM 5 CB ARG A 1 -5.981 1.319 -1.731 1.00 0.00 C ATOM 6 CG ARG A 1 -6.496 2.753 -1.919 1.00 0.00 C ATOM 7 CD ARG A 1 -7.995 2.730 -2.236 1.00 0.00 C ATOM 8 NE ARG A 1 -8.252 1.912 -3.415 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.477 1.481 -3.697 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.683 0.750 -4.759 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.474 1.787 -2.913 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.018 2.109 1.373 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.666 1.124 1.082 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.955 2.479 0.101 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.270 0.974 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.918 1.271 -1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.493 0.646 -2.419 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.315 3.335 -1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.952 3.241 -2.727 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.548 2.335 -1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.353 3.746 -2.405 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.479 1.666 -4.034 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.904 0.510 -5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.623 0.419 -4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.313 2.358 -2.083 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.414 1.456 -3.130 1.00 0.00 H new ATOM 27 N LYS A 2 -4.498 -0.846 -0.079 1.00 0.00 N ATOM 28 CA LYS A 2 -3.998 -2.213 0.052 1.00 0.00 C ATOM 29 C LYS A 2 -2.501 -2.278 -0.214 1.00 0.00 C ATOM 30 O LYS A 2 -1.825 -3.215 0.209 1.00 0.00 O ATOM 31 CB LYS A 2 -4.728 -3.123 -0.947 1.00 0.00 C ATOM 32 CG LYS A 2 -5.052 -2.325 -2.231 1.00 0.00 C ATOM 33 CD LYS A 2 -4.627 -3.111 -3.480 1.00 0.00 C ATOM 34 CE LYS A 2 -5.798 -3.959 -3.981 1.00 0.00 C ATOM 35 NZ LYS A 2 -5.276 -5.129 -4.742 1.00 0.00 N ATOM 0 H LYS A 2 -3.774 -0.129 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.183 -2.548 1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.108 -3.986 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.647 -3.506 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.121 -2.114 -2.274 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.538 -1.364 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.303 -2.423 -4.261 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.776 -3.751 -3.246 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.401 -4.299 -3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.449 -3.359 -4.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.072 -5.705 -5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.719 -4.794 -5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.672 -5.705 -4.122 1.00 0.00 H new ATOM 49 N ILE A 3 -2.001 -1.294 -0.942 1.00 0.00 N ATOM 50 CA ILE A 3 -0.588 -1.254 -1.298 1.00 0.00 C ATOM 51 C ILE A 3 0.090 0.034 -0.829 1.00 0.00 C ATOM 52 O ILE A 3 1.069 0.471 -1.419 1.00 0.00 O ATOM 53 CB ILE A 3 -0.474 -1.419 -2.809 1.00 0.00 C ATOM 54 CG1 ILE A 3 -0.558 -0.047 -3.503 1.00 0.00 C ATOM 55 CG2 ILE A 3 -1.626 -2.305 -3.275 1.00 0.00 C ATOM 56 CD1 ILE A 3 -1.195 -0.189 -4.888 1.00 0.00 C ATOM 0 H ILE A 3 -2.550 -0.512 -1.299 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.069 -2.067 -0.791 1.00 0.00 H new ATOM 0 HB ILE A 3 0.484 -1.873 -3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.145 0.641 -2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.440 0.382 -3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.568 -2.439 -4.355 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.560 -3.276 -2.784 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.575 -1.833 -3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.248 0.789 -5.366 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.591 -0.860 -5.499 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.200 -0.598 -4.786 1.00 0.00 H new ATOM 68 N TRP A 4 -0.447 0.666 0.196 1.00 0.00 N ATOM 69 CA TRP A 4 0.124 1.922 0.677 1.00 0.00 C ATOM 70 C TRP A 4 0.619 1.792 2.100 1.00 0.00 C ATOM 71 O TRP A 4 0.537 2.738 2.884 1.00 0.00 O ATOM 72 CB TRP A 4 -0.925 3.017 0.553 1.00 0.00 C ATOM 73 CG TRP A 4 -1.465 2.912 -0.827 1.00 0.00 C ATOM 74 CD1 TRP A 4 -2.644 2.347 -1.162 1.00 0.00 C ATOM 75 CD2 TRP A 4 -0.835 3.323 -2.068 1.00 0.00 C ATOM 76 NE1 TRP A 4 -2.778 2.382 -2.537 1.00 0.00 N ATOM 77 CE2 TRP A 4 -1.686 2.982 -3.139 1.00 0.00 C ATOM 78 CE3 TRP A 4 0.386 3.958 -2.362 1.00 0.00 C ATOM 79 CZ2 TRP A 4 -1.338 3.253 -4.458 1.00 0.00 C ATOM 80 CZ3 TRP A 4 0.738 4.238 -3.690 1.00 0.00 C ATOM 81 CH2 TRP A 4 -0.123 3.884 -4.738 1.00 0.00 C ATOM 0 H TRP A 4 -1.266 0.342 0.710 1.00 0.00 H new ATOM 0 HA TRP A 4 0.990 2.182 0.067 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.715 2.886 1.292 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.486 3.999 0.727 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.364 1.936 -0.470 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.581 2.012 -3.045 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.056 4.231 -1.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.004 2.977 -5.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 1.676 4.728 -3.906 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.152 4.099 -5.760 1.00 0.00 H new ATOM 92 N TRP A 5 1.097 0.603 2.448 1.00 0.00 N ATOM 93 CA TRP A 5 1.553 0.367 3.807 1.00 0.00 C ATOM 94 C TRP A 5 2.831 -0.470 3.904 1.00 0.00 C ATOM 95 O TRP A 5 3.821 -0.054 4.506 1.00 0.00 O ATOM 96 CB TRP A 5 0.454 -0.391 4.544 1.00 0.00 C ATOM 97 CG TRP A 5 -0.777 -0.446 3.701 1.00 0.00 C ATOM 98 CD1 TRP A 5 -0.848 -1.005 2.470 1.00 0.00 C ATOM 99 CD2 TRP A 5 -2.111 0.058 3.995 1.00 0.00 C ATOM 100 NE1 TRP A 5 -2.128 -0.891 2.003 1.00 0.00 N ATOM 101 CE2 TRP A 5 -2.948 -0.241 2.898 1.00 0.00 C ATOM 102 CE3 TRP A 5 -2.672 0.734 5.092 1.00 0.00 C ATOM 103 CZ2 TRP A 5 -4.290 0.113 2.885 1.00 0.00 C ATOM 104 CZ3 TRP A 5 -4.030 1.096 5.084 1.00 0.00 C ATOM 105 CH2 TRP A 5 -4.838 0.784 3.981 1.00 0.00 C ATOM 0 H TRP A 5 1.177 -0.197 1.820 1.00 0.00 H new ATOM 0 HA TRP A 5 1.774 1.344 4.238 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.791 -1.401 4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.235 0.100 5.492 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.026 -1.466 1.942 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.439 -1.246 1.098 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.056 0.977 5.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.907 -0.129 2.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.453 1.616 5.931 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.882 1.062 3.979 1.00 0.00 H new ATOM 116 N TRP A 6 2.741 -1.692 3.404 1.00 0.00 N ATOM 117 CA TRP A 6 3.832 -2.660 3.530 1.00 0.00 C ATOM 118 C TRP A 6 5.014 -2.473 2.556 1.00 0.00 C ATOM 119 O TRP A 6 6.123 -2.160 2.989 1.00 0.00 O ATOM 120 CB TRP A 6 3.241 -4.071 3.371 1.00 0.00 C ATOM 121 CG TRP A 6 2.122 -4.062 2.393 1.00 0.00 C ATOM 122 CD1 TRP A 6 0.874 -3.629 2.647 1.00 0.00 C ATOM 123 CD2 TRP A 6 2.122 -4.531 1.019 1.00 0.00 C ATOM 124 NE1 TRP A 6 0.114 -3.770 1.505 1.00 0.00 N ATOM 125 CE2 TRP A 6 0.834 -4.333 0.475 1.00 0.00 C ATOM 126 CE3 TRP A 6 3.108 -5.094 0.197 1.00 0.00 C ATOM 127 CZ2 TRP A 6 0.532 -4.686 -0.840 1.00 0.00 C ATOM 128 CZ3 TRP A 6 2.811 -5.453 -1.128 1.00 0.00 C ATOM 129 CH2 TRP A 6 1.524 -5.251 -1.646 1.00 0.00 C ATOM 0 H TRP A 6 1.924 -2.043 2.905 1.00 0.00 H new ATOM 0 HA TRP A 6 4.268 -2.498 4.516 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.017 -4.761 3.038 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.885 -4.433 4.336 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.525 -3.236 3.590 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.864 -3.491 1.432 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.103 -5.253 0.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.461 -4.524 -1.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.579 -5.887 -1.751 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.300 -5.531 -2.665 1.00 0.00 H new ATOM 140 N TRP A 7 4.801 -2.725 1.270 1.00 0.00 N ATOM 141 CA TRP A 7 5.894 -2.644 0.286 1.00 0.00 C ATOM 142 C TRP A 7 6.556 -1.266 0.210 1.00 0.00 C ATOM 143 O TRP A 7 7.459 -1.067 -0.602 1.00 0.00 O ATOM 144 CB TRP A 7 5.365 -2.986 -1.099 1.00 0.00 C ATOM 145 CG TRP A 7 4.366 -1.967 -1.462 1.00 0.00 C ATOM 146 CD1 TRP A 7 3.072 -2.009 -1.121 1.00 0.00 C ATOM 147 CD2 TRP A 7 4.563 -0.740 -2.205 1.00 0.00 C ATOM 148 NE1 TRP A 7 2.456 -0.885 -1.595 1.00 0.00 N ATOM 149 CE2 TRP A 7 3.332 -0.069 -2.290 1.00 0.00 C ATOM 150 CE3 TRP A 7 5.684 -0.155 -2.807 1.00 0.00 C ATOM 151 CZ2 TRP A 7 3.209 1.153 -2.957 1.00 0.00 C ATOM 152 CZ3 TRP A 7 5.573 1.072 -3.478 1.00 0.00 C ATOM 153 CH2 TRP A 7 4.337 1.723 -3.555 1.00 0.00 C ATOM 0 H TRP A 7 3.895 -2.985 0.879 1.00 0.00 H new ATOM 0 HA TRP A 7 6.648 -3.356 0.621 1.00 0.00 H new ATOM 0 HB2 TRP A 7 6.177 -3.001 -1.826 1.00 0.00 H new ATOM 0 HB3 TRP A 7 4.916 -3.979 -1.102 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.594 -2.801 -0.563 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.468 -0.673 -1.454 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.641 -0.652 -2.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 2.253 1.652 -3.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.444 1.515 -3.937 1.00 0.00 H new ATOM 0 HH2 TRP A 7 4.254 2.665 -4.076 1.00 0.00 H new ATOM 164 N LEU A 8 6.136 -0.316 1.035 1.00 0.00 N ATOM 165 CA LEU A 8 6.754 1.006 0.987 1.00 0.00 C ATOM 166 C LEU A 8 8.033 0.989 1.805 1.00 0.00 C ATOM 167 O LEU A 8 8.966 1.743 1.530 1.00 0.00 O ATOM 168 CB LEU A 8 5.817 2.088 1.539 1.00 0.00 C ATOM 169 CG LEU A 8 4.358 1.738 1.254 1.00 0.00 C ATOM 170 CD1 LEU A 8 3.451 2.731 1.994 1.00 0.00 C ATOM 171 CD2 LEU A 8 4.076 1.822 -0.244 1.00 0.00 C ATOM 0 H LEU A 8 5.394 -0.427 1.726 1.00 0.00 H new ATOM 0 HA LEU A 8 6.968 1.242 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.968 2.192 2.614 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.060 3.050 1.088 1.00 0.00 H new ATOM 0 HG LEU A 8 4.162 0.722 1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.407 2.488 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.641 2.668 3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.660 3.743 1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.032 1.570 -0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.274 2.835 -0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.720 1.121 -0.775 1.00 0.00 H new HETATM 183 N NH2 A 9 8.124 0.160 2.804 1.00 0.00 N TER 186 NH2 A 9