USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -4.710 3.665 2.208 1.00 0.00 N ATOM 12 CA LYS A 2 -5.916 2.867 2.059 1.00 0.00 C ATOM 13 C LYS A 2 -5.592 1.606 1.257 1.00 0.00 C ATOM 14 O LYS A 2 -6.223 0.567 1.447 1.00 0.00 O ATOM 15 CB LYS A 2 -7.043 3.708 1.455 1.00 0.00 C ATOM 16 CG LYS A 2 -6.627 4.293 0.104 1.00 0.00 C ATOM 17 CD LYS A 2 -7.078 5.750 -0.025 1.00 0.00 C ATOM 18 CE LYS A 2 -5.928 6.640 -0.499 1.00 0.00 C ATOM 19 NZ LYS A 2 -6.026 7.984 0.114 1.00 0.00 N ATOM 0 HA LYS A 2 -6.280 2.540 3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.934 3.093 1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.306 4.515 2.139 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.544 4.233 -0.004 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.061 3.701 -0.702 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.908 5.817 -0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.446 6.107 0.937 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.974 6.183 -0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.951 6.727 -1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.238 8.575 -0.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.928 8.425 -0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.981 7.897 1.149 1.00 0.00 H new ATOM 32 N PHE A 3 -4.609 1.737 0.379 1.00 0.00 N ATOM 33 CA PHE A 3 -4.194 0.620 -0.453 1.00 0.00 C ATOM 34 C PHE A 3 -3.641 -0.523 0.400 1.00 0.00 C ATOM 35 O PHE A 3 -3.752 -1.690 0.028 1.00 0.00 O ATOM 36 CB PHE A 3 -3.086 1.135 -1.374 1.00 0.00 C ATOM 37 CG PHE A 3 -3.570 1.528 -2.770 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.680 0.584 -3.743 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.891 2.822 -3.040 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.130 0.948 -5.039 1.00 0.00 C ATOM 41 CE2 PHE A 3 -4.341 3.186 -4.337 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.450 2.242 -5.310 1.00 0.00 C ATOM 0 H PHE A 3 -4.087 2.600 0.225 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.046 0.239 -1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.613 1.999 -0.908 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.320 0.365 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.425 -0.443 -3.529 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.804 3.572 -2.268 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.218 0.197 -5.810 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.597 4.213 -4.551 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.790 2.519 -6.297 1.00 0.00 H new ATOM 52 N ASP A 4 -3.058 -0.147 1.529 1.00 0.00 N ATOM 53 CA ASP A 4 -2.487 -1.126 2.439 1.00 0.00 C ATOM 54 C ASP A 4 -3.584 -1.656 3.365 1.00 0.00 C ATOM 55 O ASP A 4 -3.448 -2.734 3.940 1.00 0.00 O ATOM 56 CB ASP A 4 -1.395 -0.501 3.308 1.00 0.00 C ATOM 57 CG ASP A 4 -0.776 -1.439 4.346 1.00 0.00 C ATOM 58 OD1 ASP A 4 -1.401 -1.761 5.368 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.415 -1.850 4.068 1.00 0.00 O ATOM 0 H ASP A 4 -2.969 0.822 1.834 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.055 -1.929 1.842 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.603 -0.130 2.658 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.813 0.363 3.825 1.00 0.00 H new ATOM 65 N LYS A 5 -4.644 -0.871 3.482 1.00 0.00 N ATOM 66 CA LYS A 5 -5.764 -1.246 4.329 1.00 0.00 C ATOM 67 C LYS A 5 -6.581 -2.337 3.633 1.00 0.00 C ATOM 68 O LYS A 5 -7.290 -3.099 4.287 1.00 0.00 O ATOM 69 CB LYS A 5 -6.584 -0.013 4.711 1.00 0.00 C ATOM 70 CG LYS A 5 -5.798 0.897 5.657 1.00 0.00 C ATOM 71 CD LYS A 5 -6.058 0.524 7.118 1.00 0.00 C ATOM 72 CE LYS A 5 -5.501 1.591 8.063 1.00 0.00 C ATOM 73 NZ LYS A 5 -6.603 2.366 8.677 1.00 0.00 N ATOM 0 H LYS A 5 -4.752 0.024 3.004 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.407 -1.666 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.856 0.540 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.513 -0.324 5.188 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.732 0.818 5.442 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.081 1.936 5.487 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.129 0.410 7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.597 -0.439 7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.903 1.119 8.842 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.839 2.261 7.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.208 3.086 9.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.157 2.832 7.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.219 1.725 9.217 1.00 0.00 H new ATOM 86 N PHE A 6 -6.455 -2.375 2.314 1.00 0.00 N ATOM 87 CA PHE A 6 -7.174 -3.359 1.522 1.00 0.00 C ATOM 88 C PHE A 6 -6.855 -4.779 1.993 1.00 0.00 C ATOM 89 O PHE A 6 -7.744 -5.626 2.068 1.00 0.00 O ATOM 90 CB PHE A 6 -6.705 -3.196 0.075 1.00 0.00 C ATOM 91 CG PHE A 6 -6.555 -4.518 -0.683 1.00 0.00 C ATOM 92 CD1 PHE A 6 -7.649 -5.122 -1.219 1.00 0.00 C ATOM 93 CD2 PHE A 6 -5.327 -5.087 -0.819 1.00 0.00 C ATOM 94 CE1 PHE A 6 -7.509 -6.347 -1.922 1.00 0.00 C ATOM 95 CE2 PHE A 6 -5.188 -6.313 -1.522 1.00 0.00 C ATOM 96 CZ PHE A 6 -6.282 -6.918 -2.058 1.00 0.00 C ATOM 0 H PHE A 6 -5.866 -1.741 1.774 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.249 -3.205 1.621 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.415 -2.562 -0.457 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.747 -2.676 0.071 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.624 -4.670 -1.110 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.459 -4.607 -0.393 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.377 -6.826 -2.349 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.213 -6.765 -1.631 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.176 -7.851 -2.591 1.00 0.00 H new ATOM 106 N TYR A 7 -5.584 -4.996 2.297 1.00 0.00 N ATOM 107 CA TYR A 7 -5.138 -6.300 2.758 1.00 0.00 C ATOM 108 C TYR A 7 -5.664 -6.595 4.164 1.00 0.00 C ATOM 109 O TYR A 7 -5.820 -7.755 4.542 1.00 0.00 O ATOM 110 CB TYR A 7 -3.610 -6.230 2.804 1.00 0.00 C ATOM 111 CG TYR A 7 -2.927 -6.692 1.515 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.117 -7.980 1.057 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.121 -5.821 0.810 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.475 -8.415 -0.156 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.479 -6.256 -0.403 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.687 -7.531 -0.826 1.00 0.00 C ATOM 117 OH TYR A 7 -1.080 -7.943 -1.972 1.00 0.00 O ATOM 0 H TYR A 7 -4.849 -4.291 2.233 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.502 -7.086 2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.310 -5.204 3.014 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.253 -6.843 3.632 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.747 -8.662 1.609 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.972 -4.813 1.168 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.616 -9.420 -0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.846 -5.584 -0.964 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.550 -7.208 -2.344 1.00 0.00 H new ATOM 127 N GLY A 8 -5.924 -5.524 4.901 1.00 0.00 N ATOM 128 CA GLY A 8 -6.429 -5.654 6.257 1.00 0.00 C ATOM 129 C GLY A 8 -7.915 -6.023 6.255 1.00 0.00 C ATOM 130 O GLY A 8 -8.402 -6.654 7.191 1.00 0.00 O ATOM 0 H GLY A 8 -5.794 -4.563 4.584 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.862 -6.418 6.789 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.284 -4.717 6.795 1.00 0.00 H new ATOM 134 N LEU A 9 -8.592 -5.613 5.193 1.00 0.00 N ATOM 135 CA LEU A 9 -10.011 -5.893 5.056 1.00 0.00 C ATOM 136 C LEU A 9 -10.195 -7.280 4.435 1.00 0.00 C ATOM 137 O LEU A 9 -11.256 -7.888 4.570 1.00 0.00 O ATOM 138 CB LEU A 9 -10.706 -4.774 4.279 1.00 0.00 C ATOM 139 CG LEU A 9 -11.531 -5.211 3.066 1.00 0.00 C ATOM 140 CD1 LEU A 9 -12.872 -5.805 3.501 1.00 0.00 C ATOM 141 CD2 LEU A 9 -11.709 -4.055 2.079 1.00 0.00 C ATOM 0 H LEU A 9 -8.184 -5.089 4.419 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.491 -5.915 6.034 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.361 -4.236 4.964 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.947 -4.067 3.942 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.984 -5.997 2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.439 -6.107 2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.696 -6.674 4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.438 -5.058 4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.299 -4.392 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.224 -3.231 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.732 -3.718 1.734 1.00 0.00 H new ATOM 153 N MET A 10 -9.147 -7.739 3.768 1.00 0.00 N ATOM 154 CA MET A 10 -9.180 -9.041 3.126 1.00 0.00 C ATOM 155 C MET A 10 -8.880 -10.155 4.131 1.00 0.00 C ATOM 156 O MET A 10 -7.789 -10.211 4.695 1.00 0.00 O ATOM 157 CB MET A 10 -8.148 -9.081 1.997 1.00 0.00 C ATOM 158 CG MET A 10 -8.157 -10.439 1.295 1.00 0.00 C ATOM 159 SD MET A 10 -6.918 -11.506 2.012 1.00 0.00 S ATOM 160 CE MET A 10 -6.647 -12.627 0.650 1.00 0.00 C ATOM 0 H MET A 10 -8.269 -7.232 3.658 1.00 0.00 H new ATOM 0 HA MET A 10 -10.180 -9.200 2.722 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.363 -8.293 1.275 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.155 -8.882 2.400 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.141 -10.898 1.387 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.964 -10.308 0.230 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.895 -13.365 0.930 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.580 -13.134 0.405 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.300 -12.067 -0.218 1.00 0.00 H new