USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 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+ -121:sc= -1.65 (180deg=-4.22!) USER MOD Single : A 2 LYS NZ :NH3+ 157:sc= -1.28 (180deg=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.490 1.994 1.004 1.00 0.00 N ATOM 2 CA ARG A 1 -6.113 1.902 0.445 1.00 0.00 C ATOM 3 C ARG A 1 -5.952 0.558 -0.272 1.00 0.00 C ATOM 4 O ARG A 1 -6.879 0.092 -0.932 1.00 0.00 O ATOM 5 CB ARG A 1 -5.099 2.050 1.588 1.00 0.00 C ATOM 6 CG ARG A 1 -4.840 3.535 1.857 1.00 0.00 C ATOM 7 CD ARG A 1 -6.139 4.207 2.311 1.00 0.00 C ATOM 8 NE ARG A 1 -5.866 5.556 2.792 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.846 6.442 2.945 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.576 7.645 3.374 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.077 6.109 2.668 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.973 2.823 0.603 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.021 1.133 0.762 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.439 2.090 2.038 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.937 2.699 -0.277 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.479 1.568 2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.167 1.549 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.073 3.648 2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.464 4.018 0.955 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.846 4.245 1.483 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.605 3.618 3.101 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.908 5.825 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.614 7.905 3.592 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.327 8.325 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.288 5.169 2.334 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.828 6.789 2.786 1.00 0.00 H new ATOM 27 N LYS A 2 -4.774 -0.055 -0.158 1.00 0.00 N ATOM 28 CA LYS A 2 -4.525 -1.331 -0.823 1.00 0.00 C ATOM 29 C LYS A 2 -3.204 -1.935 -0.379 1.00 0.00 C ATOM 30 O LYS A 2 -3.177 -2.838 0.457 1.00 0.00 O ATOM 31 CB LYS A 2 -4.519 -1.124 -2.339 1.00 0.00 C ATOM 32 CG LYS A 2 -4.549 -2.487 -3.049 1.00 0.00 C ATOM 33 CD LYS A 2 -3.665 -2.452 -4.302 1.00 0.00 C ATOM 34 CE LYS A 2 -4.464 -1.902 -5.486 1.00 0.00 C ATOM 35 NZ LYS A 2 -4.993 -0.552 -5.145 1.00 0.00 N ATOM 0 H LYS A 2 -3.987 0.306 0.381 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.321 -2.023 -0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.382 -0.529 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.630 -0.568 -2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.200 -3.266 -2.371 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.573 -2.739 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.789 -1.829 -4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.303 -3.454 -4.530 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.829 -1.843 -6.370 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.286 -2.576 -5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.184 -0.023 -6.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.874 -0.652 -4.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.291 -0.038 -4.576 1.00 0.00 H new ATOM 49 N ILE A 3 -2.114 -1.446 -0.953 1.00 0.00 N ATOM 50 CA ILE A 3 -0.784 -1.946 -0.624 1.00 0.00 C ATOM 51 C ILE A 3 0.101 -0.813 -0.097 1.00 0.00 C ATOM 52 O ILE A 3 1.295 -0.982 0.128 1.00 0.00 O ATOM 53 CB ILE A 3 -0.173 -2.560 -1.873 1.00 0.00 C ATOM 54 CG1 ILE A 3 -0.160 -1.520 -3.003 1.00 0.00 C ATOM 55 CG2 ILE A 3 -1.006 -3.776 -2.293 1.00 0.00 C ATOM 56 CD1 ILE A 3 0.077 -2.219 -4.343 1.00 0.00 C ATOM 0 H ILE A 3 -2.123 -0.702 -1.651 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.860 -2.701 0.158 1.00 0.00 H new ATOM 0 HB ILE A 3 0.850 -2.874 -1.668 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.107 -0.981 -3.025 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.622 -0.783 -2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.573 -4.222 -3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.009 -4.510 -1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.029 -3.462 -2.502 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.086 -1.479 -5.143 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.035 -2.738 -4.318 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.721 -2.939 -4.524 1.00 0.00 H new ATOM 68 N TRP A 4 -0.515 0.338 0.082 1.00 0.00 N ATOM 69 CA TRP A 4 0.162 1.547 0.556 1.00 0.00 C ATOM 70 C TRP A 4 0.637 1.459 1.989 1.00 0.00 C ATOM 71 O TRP A 4 0.581 2.449 2.718 1.00 0.00 O ATOM 72 CB TRP A 4 -0.795 2.709 0.401 1.00 0.00 C ATOM 73 CG TRP A 4 -1.297 2.611 -0.986 1.00 0.00 C ATOM 74 CD1 TRP A 4 -2.397 1.935 -1.366 1.00 0.00 C ATOM 75 CD2 TRP A 4 -0.690 3.132 -2.194 1.00 0.00 C ATOM 76 NE1 TRP A 4 -2.506 2.003 -2.736 1.00 0.00 N ATOM 77 CE2 TRP A 4 -1.479 2.742 -3.295 1.00 0.00 C ATOM 78 CE3 TRP A 4 0.459 3.904 -2.432 1.00 0.00 C ATOM 79 CZ2 TRP A 4 -1.138 3.102 -4.596 1.00 0.00 C ATOM 80 CZ3 TRP A 4 0.806 4.271 -3.738 1.00 0.00 C ATOM 81 CH2 TRP A 4 0.010 3.871 -4.822 1.00 0.00 C ATOM 0 H TRP A 4 -1.510 0.471 -0.097 1.00 0.00 H new ATOM 0 HA TRP A 4 1.061 1.681 -0.045 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.611 2.647 1.121 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.291 3.660 0.572 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.081 1.424 -0.705 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.253 1.562 -3.273 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.078 4.216 -1.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.755 2.790 -5.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 1.691 4.865 -3.912 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.282 4.155 -5.828 1.00 0.00 H new ATOM 92 N TRP A 5 1.064 0.286 2.413 1.00 0.00 N ATOM 93 CA TRP A 5 1.496 0.129 3.791 1.00 0.00 C ATOM 94 C TRP A 5 2.880 -0.506 3.931 1.00 0.00 C ATOM 95 O TRP A 5 3.777 0.059 4.557 1.00 0.00 O ATOM 96 CB TRP A 5 0.490 -0.760 4.510 1.00 0.00 C ATOM 97 CG TRP A 5 -0.680 -1.038 3.623 1.00 0.00 C ATOM 98 CD1 TRP A 5 -0.600 -1.644 2.423 1.00 0.00 C ATOM 99 CD2 TRP A 5 -2.091 -0.741 3.832 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.858 -1.775 1.903 1.00 0.00 N ATOM 101 CE2 TRP A 5 -2.815 -1.234 2.724 1.00 0.00 C ATOM 102 CE3 TRP A 5 -2.805 -0.115 4.862 1.00 0.00 C ATOM 103 CZ2 TRP A 5 -4.198 -1.113 2.638 1.00 0.00 C ATOM 104 CZ3 TRP A 5 -4.202 0.013 4.783 1.00 0.00 C ATOM 105 CH2 TRP A 5 -4.898 -0.489 3.672 1.00 0.00 C ATOM 0 H TRP A 5 1.122 -0.556 1.840 1.00 0.00 H new ATOM 0 HA TRP A 5 1.555 1.128 4.223 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.965 -1.697 4.802 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.154 -0.274 5.426 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.312 -1.974 1.947 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.061 -2.223 1.009 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.278 0.272 5.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.726 -1.499 1.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.743 0.500 5.581 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.972 -0.393 3.617 1.00 0.00 H new ATOM 116 N TRP A 6 3.005 -1.721 3.427 1.00 0.00 N ATOM 117 CA TRP A 6 4.243 -2.491 3.583 1.00 0.00 C ATOM 118 C TRP A 6 5.360 -2.172 2.568 1.00 0.00 C ATOM 119 O TRP A 6 6.411 -1.655 2.948 1.00 0.00 O ATOM 120 CB TRP A 6 3.900 -3.984 3.516 1.00 0.00 C ATOM 121 CG TRP A 6 2.874 -4.231 2.473 1.00 0.00 C ATOM 122 CD1 TRP A 6 1.567 -3.942 2.592 1.00 0.00 C ATOM 123 CD2 TRP A 6 3.045 -4.841 1.165 1.00 0.00 C ATOM 124 NE1 TRP A 6 0.924 -4.304 1.427 1.00 0.00 N ATOM 125 CE2 TRP A 6 1.791 -4.879 0.520 1.00 0.00 C ATOM 126 CE3 TRP A 6 4.158 -5.353 0.483 1.00 0.00 C ATOM 127 CZ2 TRP A 6 1.645 -5.412 -0.761 1.00 0.00 C ATOM 128 CZ3 TRP A 6 4.017 -5.893 -0.807 1.00 0.00 C ATOM 129 CH2 TRP A 6 2.761 -5.925 -1.425 1.00 0.00 C ATOM 0 H TRP A 6 2.271 -2.201 2.906 1.00 0.00 H new ATOM 0 HA TRP A 6 4.655 -2.202 4.550 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.798 -4.561 3.296 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.533 -4.323 4.485 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.097 -3.499 3.458 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.072 -4.164 1.256 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.131 -5.332 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.675 -5.428 -1.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.881 -6.285 -1.324 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.656 -6.346 -2.414 1.00 0.00 H new ATOM 140 N TRP A 7 5.165 -2.538 1.304 1.00 0.00 N ATOM 141 CA TRP A 7 6.207 -2.341 0.281 1.00 0.00 C ATOM 142 C TRP A 7 6.716 -0.900 0.189 1.00 0.00 C ATOM 143 O TRP A 7 7.542 -0.599 -0.672 1.00 0.00 O ATOM 144 CB TRP A 7 5.674 -2.749 -1.089 1.00 0.00 C ATOM 145 CG TRP A 7 4.535 -1.874 -1.423 1.00 0.00 C ATOM 146 CD1 TRP A 7 3.259 -2.124 -1.099 1.00 0.00 C ATOM 147 CD2 TRP A 7 4.547 -0.605 -2.122 1.00 0.00 C ATOM 148 NE1 TRP A 7 2.481 -1.084 -1.539 1.00 0.00 N ATOM 149 CE2 TRP A 7 3.227 -0.121 -2.190 1.00 0.00 C ATOM 150 CE3 TRP A 7 5.569 0.165 -2.694 1.00 0.00 C ATOM 151 CZ2 TRP A 7 2.925 1.093 -2.808 1.00 0.00 C ATOM 152 CZ3 TRP A 7 5.276 1.386 -3.317 1.00 0.00 C ATOM 153 CH2 TRP A 7 3.956 1.848 -3.375 1.00 0.00 C ATOM 0 H TRP A 7 4.307 -2.969 0.959 1.00 0.00 H new ATOM 0 HA TRP A 7 7.046 -2.967 0.587 1.00 0.00 H new ATOM 0 HB2 TRP A 7 6.456 -2.658 -1.843 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.360 -3.793 -1.079 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.902 -3.000 -0.577 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.472 -1.028 -1.402 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.590 -0.185 -2.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.905 1.446 -2.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.071 1.972 -3.754 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.734 2.788 -3.858 1.00 0.00 H new ATOM 164 N LEU A 8 6.258 -0.011 1.060 1.00 0.00 N ATOM 165 CA LEU A 8 6.730 1.372 1.005 1.00 0.00 C ATOM 166 C LEU A 8 8.013 1.501 1.813 1.00 0.00 C ATOM 167 O LEU A 8 8.865 2.336 1.509 1.00 0.00 O ATOM 168 CB LEU A 8 5.679 2.347 1.556 1.00 0.00 C ATOM 169 CG LEU A 8 4.273 1.763 1.409 1.00 0.00 C ATOM 170 CD1 LEU A 8 3.261 2.698 2.081 1.00 0.00 C ATOM 171 CD2 LEU A 8 3.911 1.611 -0.066 1.00 0.00 C ATOM 0 H LEU A 8 5.579 -0.211 1.795 1.00 0.00 H new ATOM 0 HA LEU A 8 6.915 1.626 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.884 2.556 2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.742 3.296 1.024 1.00 0.00 H new ATOM 0 HG LEU A 8 4.249 0.782 1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.258 2.284 1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.505 2.798 3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.300 3.678 1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.908 1.194 -0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.942 2.587 -0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.624 0.943 -0.549 1.00 0.00 H new HETATM 183 N NH2 A 9 8.197 0.712 2.834 1.00 0.00 N TER 186 NH2 A 9