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 16.604 -3.780 5.237 1.00 25.00 N ATOM 30 CA LEU A 3 17.020 -4.128 3.882 1.00 25.00 C ATOM 31 C LEU A 3 17.381 -5.600 3.748 1.00 25.00 C ATOM 32 O LEU A 3 17.238 -6.184 2.679 1.00 25.00 O ATOM 33 CB LEU A 3 18.228 -3.274 3.494 1.00 25.00 C ATOM 34 CG LEU A 3 19.557 -3.519 4.241 1.00 25.00 C ATOM 35 CD1 LEU A 3 20.513 -4.347 3.381 1.00 25.00 C ATOM 36 CD2 LEU A 3 20.220 -2.204 4.620 1.00 25.00 C ATOM 0 HA LEU A 3 16.178 -3.935 3.217 1.00 25.00 H new ATOM 0 HB2 LEU A 3 18.411 -3.419 2.429 1.00 25.00 H new ATOM 0 HB3 LEU A 3 17.955 -2.228 3.631 1.00 25.00 H new ATOM 0 HG LEU A 3 19.328 -4.071 5.153 1.00 25.00 H new ATOM 0 HD11 LEU A 3 21.444 -4.509 3.925 1.00 25.00 H new ATOM 0 HD12 LEU A 3 20.055 -5.309 3.151 1.00 25.00 H new ATOM 0 HD13 LEU A 3 20.723 -3.814 2.454 1.00 25.00 H new ATOM 0 HD21 LEU A 3 21.154 -2.405 5.145 1.00 25.00 H new ATOM 0 HD22 LEU A 3 20.427 -1.628 3.718 1.00 25.00 H new ATOM 0 HD23 LEU A 3 19.555 -1.635 5.269 1.00 25.00 H new ATOM 48 N LYS A 4 17.837 -6.197 4.839 1.00 25.00 N ATOM 49 CA LYS A 4 18.244 -7.597 4.842 1.00 25.00 C ATOM 50 C LYS A 4 17.044 -8.511 4.644 1.00 25.00 C ATOM 51 O LYS A 4 17.126 -9.492 3.910 1.00 25.00 O ATOM 52 CB LYS A 4 18.964 -7.930 6.151 1.00 25.00 C ATOM 53 CG LYS A 4 19.691 -9.257 6.099 1.00 25.00 C ATOM 54 CD LYS A 4 20.467 -9.532 7.367 1.00 25.00 C ATOM 55 CE LYS A 4 21.281 -10.808 7.210 1.00 25.00 C ATOM 56 NZ LYS A 4 22.048 -11.115 8.454 1.00 25.00 N ATOM 0 H LYS A 4 17.935 -5.731 5.741 1.00 25.00 H new ATOM 0 HA LYS A 4 18.931 -7.760 4.011 1.00 25.00 H new ATOM 0 HB2 LYS A 4 19.678 -7.138 6.379 1.00 25.00 H new ATOM 0 HB3 LYS A 4 18.239 -7.950 6.965 1.00 25.00 H new ATOM 0 HG2 LYS A 4 18.970 -10.058 5.935 1.00 25.00 H new ATOM 0 HG3 LYS A 4 20.373 -9.263 5.249 1.00 25.00 H new ATOM 0 HD2 LYS A 4 21.128 -8.694 7.588 1.00 25.00 H new ATOM 0 HD3 LYS A 4 19.782 -9.629 8.209 1.00 25.00 H new ATOM 0 HE2 LYS A 4 20.617 -11.640 6.974 1.00 25.00 H new ATOM 0 HE3 LYS A 4 21.970 -10.703 6.372 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 22.594 -11.990 8.318 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 22.698 -10.331 8.664 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 21.387 -11.239 9.248 1.00 25.00 H new ATOM 70 N PHE A 5 15.914 -8.162 5.241 1.00 25.00 N ATOM 71 CA PHE A 5 14.697 -8.948 5.058 1.00 25.00 C ATOM 72 C PHE A 5 14.198 -8.778 3.636 1.00 25.00 C ATOM 73 O PHE A 5 13.758 -9.729 3.006 1.00 25.00 O ATOM 74 CB PHE A 5 13.615 -8.509 6.039 1.00 25.00 C ATOM 75 CG PHE A 5 12.383 -9.368 5.999 1.00 25.00 C ATOM 76 CD1 PHE A 5 12.399 -10.654 6.566 1.00 25.00 C ATOM 77 CD2 PHE A 5 11.203 -8.908 5.389 1.00 25.00 C ATOM 78 CE1 PHE A 5 11.250 -11.481 6.526 1.00 25.00 C ATOM 79 CE2 PHE A 5 10.041 -9.725 5.354 1.00 25.00 C ATOM 80 CZ PHE A 5 10.071 -11.010 5.925 1.00 25.00 C ATOM 0 H PHE A 5 15.811 -7.350 5.850 1.00 25.00 H new ATOM 0 HA PHE A 5 14.926 -9.997 5.247 1.00 25.00 H new ATOM 0 HB2 PHE A 5 14.025 -8.523 7.049 1.00 25.00 H new ATOM 0 HB3 PHE A 5 13.336 -7.478 5.822 1.00 25.00 H new ATOM 0 HD1 PHE A 5 13.300 -11.016 7.039 1.00 25.00 H new ATOM 0 HD2 PHE A 5 11.179 -7.925 4.943 1.00 25.00 H new ATOM 0 HE1 PHE A 5 11.280 -12.471 6.956 1.00 25.00 H new ATOM 0 HE2 PHE A 5 9.137 -9.360 4.890 1.00 25.00 H new ATOM 0 HZ PHE A 5 9.189 -11.633 5.901 1.00 25.00 H new ATOM 90 N ILE A 6 14.314 -7.571 3.106 1.00 25.00 N ATOM 91 CA ILE A 6 13.904 -7.327 1.717 1.00 25.00 C ATOM 92 C ILE A 6 14.784 -8.136 0.756 1.00 25.00 C ATOM 93 O ILE A 6 14.284 -8.758 -0.177 1.00 25.00 O ATOM 94 CB ILE A 6 13.941 -5.828 1.362 1.00 25.00 C ATOM 95 CG1 ILE A 6 13.064 -5.006 2.337 1.00 25.00 C ATOM 96 CG2 ILE A 6 13.495 -5.589 -0.099 1.00 25.00 C ATOM 97 CD1 ILE A 6 11.572 -5.420 2.420 1.00 25.00 C ATOM 0 H ILE A 6 14.680 -6.755 3.597 1.00 25.00 H new ATOM 0 HA ILE A 6 12.870 -7.656 1.612 1.00 25.00 H new ATOM 0 HB ILE A 6 14.973 -5.491 1.461 1.00 25.00 H new ATOM 0 HG12 ILE A 6 13.497 -5.079 3.334 1.00 25.00 H new ATOM 0 HG13 ILE A 6 13.114 -3.957 2.044 1.00 25.00 H new ATOM 0 HG21 ILE A 6 13.531 -4.522 -0.321 1.00 25.00 H new ATOM 0 HG22 ILE A 6 14.163 -6.123 -0.775 1.00 25.00 H new ATOM 0 HG23 ILE A 6 12.476 -5.953 -0.233 1.00 25.00 H new ATOM 0 HD11 ILE A 6 11.055 -4.777 3.132 1.00 25.00 H new ATOM 0 HD12 ILE A 6 11.111 -5.318 1.438 1.00 25.00 H new ATOM 0 HD13 ILE A 6 11.500 -6.457 2.748 1.00 25.00 H new ATOM 109 N LYS A 7 16.082 -8.196 1.022 1.00 25.00 N ATOM 110 CA LYS A 7 16.999 -8.992 0.240 1.00 25.00 C ATOM 111 C LYS A 7 16.668 -10.481 0.334 1.00 25.00 C ATOM 112 O LYS A 7 16.829 -11.217 -0.629 1.00 25.00 O ATOM 113 CB LYS A 7 18.404 -8.725 0.766 1.00 25.00 C ATOM 114 CG LYS A 7 19.440 -9.258 -0.118 1.00 25.00 C ATOM 115 CD LYS A 7 20.823 -8.981 0.419 1.00 25.00 C ATOM 116 CE LYS A 7 21.863 -9.819 -0.310 1.00 25.00 C ATOM 117 NZ LYS A 7 23.228 -9.585 0.259 1.00 25.00 N ATOM 0 H LYS A 7 16.523 -7.690 1.790 1.00 25.00 H new ATOM 0 HA LYS A 7 16.921 -8.717 -0.812 1.00 25.00 H new ATOM 0 HB2 LYS A 7 18.547 -7.651 0.883 1.00 25.00 H new ATOM 0 HB3 LYS A 7 18.510 -9.170 1.755 1.00 25.00 H new ATOM 0 HG2 LYS A 7 19.303 -10.333 -0.234 1.00 25.00 H new ATOM 0 HG3 LYS A 7 19.338 -8.815 -1.108 1.00 25.00 H new ATOM 0 HD2 LYS A 7 21.057 -7.923 0.305 1.00 25.00 H new ATOM 0 HD3 LYS A 7 20.855 -9.201 1.486 1.00 25.00 H new ATOM 0 HE2 LYS A 7 21.607 -10.875 -0.230 1.00 25.00 H new ATOM 0 HE3 LYS A 7 21.859 -9.570 -1.371 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 23.922 -10.166 -0.253 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 23.478 -8.580 0.160 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 23.234 -9.845 1.266 1.00 25.00 H new ATOM 131 N TRP A 8 16.176 -10.909 1.486 1.00 25.00 N ATOM 132 CA TRP A 8 15.769 -12.298 1.691 1.00 25.00 C ATOM 133 C TRP A 8 14.522 -12.622 0.861 1.00 25.00 C ATOM 134 O TRP A 8 14.420 -13.707 0.283 1.00 25.00 O ATOM 135 CB TRP A 8 15.525 -12.541 3.189 1.00 25.00 C ATOM 136 CG TRP A 8 14.315 -13.369 3.511 1.00 25.00 C ATOM 137 CD1 TRP A 8 13.034 -12.937 3.670 1.00 25.00 C ATOM 138 CD2 TRP A 8 14.263 -14.795 3.728 1.00 25.00 C ATOM 139 NE1 TRP A 8 12.191 -13.963 3.971 1.00 25.00 N ATOM 140 CE2 TRP A 8 12.905 -15.127 4.015 1.00 25.00 C ATOM 141 CE3 TRP A 8 15.227 -15.824 3.719 1.00 25.00 C ATOM 142 CZ2 TRP A 8 12.495 -16.445 4.294 1.00 25.00 C ATOM 143 CZ3 TRP A 8 14.815 -17.156 3.995 1.00 25.00 C ATOM 144 CH2 TRP A 8 13.448 -17.448 4.281 1.00 25.00 C ATOM 0 H TRP A 8 16.047 -10.311 2.302 1.00 25.00 H new ATOM 0 HA TRP A 8 16.564 -12.964 1.355 1.00 25.00 H new ATOM 0 HB2 TRP A 8 16.403 -13.030 3.610 1.00 25.00 H new ATOM 0 HB3 TRP A 8 15.429 -11.576 3.687 1.00 25.00 H new ATOM 0 HD1 TRP A 8 12.724 -11.907 3.570 1.00 25.00 H new ATOM 0 HE1 TRP A 8 11.188 -13.877 4.137 1.00 25.00 H new ATOM 0 HE3 TRP A 8 16.262 -15.603 3.506 1.00 25.00 H new ATOM 0 HZ2 TRP A 8 11.461 -16.668 4.513 1.00 25.00 H new ATOM 0 HZ3 TRP A 8 15.543 -17.954 3.988 1.00 25.00 H new ATOM 0 HH2 TRP A 8 13.153 -18.466 4.490 1.00 25.00 H new ATOM 155 N LEU A 9 13.598 -11.671 0.758 1.00 25.00 N ATOM 156 CA LEU A 9 12.388 -11.865 -0.048 1.00 25.00 C ATOM 157 C LEU A 9 12.763 -11.893 -1.528 1.00 25.00 C ATOM 158 O LEU A 9 12.204 -12.659 -2.318 1.00 25.00 O ATOM 159 CB LEU A 9 11.392 -10.728 0.204 1.00 25.00 C ATOM 160 CG LEU A 9 10.757 -10.624 1.601 1.00 25.00 C ATOM 161 CD1 LEU A 9 9.983 -9.311 1.689 1.00 25.00 C ATOM 162 CD2 LEU A 9 9.826 -11.795 1.893 1.00 25.00 C ATOM 0 H LEU A 9 13.659 -10.763 1.218 1.00 25.00 H new ATOM 0 HA LEU A 9 11.924 -12.810 0.234 1.00 25.00 H new ATOM 0 HB2 LEU A 9 11.900 -9.786 -0.003 1.00 25.00 H new ATOM 0 HB3 LEU A 9 10.586 -10.822 -0.524 1.00 25.00 H new ATOM 0 HG LEU A 9 11.553 -10.651 2.345 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.527 -9.223 2.675 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.664 -8.476 1.529 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.205 -9.296 0.926 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.400 -11.681 2.890 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.024 -11.815 1.155 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.388 -12.728 1.843 1.00 25.00 H new ATOM 174 N LEU A 10 13.742 -11.077 -1.886 1.00 25.00 N ATOM 175 CA LEU A 10 14.271 -11.009 -3.250 1.00 25.00 C ATOM 176 C LEU A 10 15.435 -11.992 -3.432 1.00 25.00 C ATOM 177 O LEU A 10 16.295 -11.825 -4.289 1.00 25.00 O ATOM 178 CB LEU A 10 14.748 -9.578 -3.553 1.00 25.00 C ATOM 179 CG LEU A 10 13.643 -8.525 -3.738 1.00 25.00 C ATOM 180 CD1 LEU A 10 14.241 -7.125 -3.674 1.00 25.00 C ATOM 181 CD2 LEU A 10 12.939 -8.713 -5.086 1.00 25.00 C ATOM 0 H LEU A 10 14.199 -10.436 -1.237 1.00 25.00 H new ATOM 0 HA LEU A 10 13.475 -11.282 -3.943 1.00 25.00 H new ATOM 0 HB2 LEU A 10 15.399 -9.254 -2.741 1.00 25.00 H new ATOM 0 HB3 LEU A 10 15.355 -9.602 -4.458 1.00 25.00 H new ATOM 0 HG LEU A 10 12.915 -8.649 -2.936 1.00 25.00 H new ATOM 0 HD11 LEU A 10 13.451 -6.386 -3.806 1.00 25.00 H new ATOM 0 HD12 LEU A 10 14.718 -6.977 -2.705 1.00 25.00 H new ATOM 0 HD13 LEU A 10 14.982 -7.009 -4.465 1.00 25.00 H new ATOM 0 HD21 LEU A 10 12.160 -7.958 -5.198 1.00 25.00 H new ATOM 0 HD22 LEU A 10 13.664 -8.609 -5.893 1.00 25.00 H new ATOM 0 HD23 LEU A 10 12.491 -9.706 -5.127 1.00 25.00 H new