USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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 1 LYS N :NH3+ 171:sc= -0.828 (180deg=-0.968) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.652 0.302 -0.119 1.00 24.13 N ATOM 2 CA LYS A 1 2.295 0.181 -1.422 1.00 21.11 C ATOM 3 C LYS A 1 3.187 -1.056 -1.476 1.00 53.51 C ATOM 4 O LYS A 1 3.900 -1.277 -2.456 1.00 1.53 O ATOM 5 CB LYS A 1 3.122 1.433 -1.724 1.00 20.32 C ATOM 6 CG LYS A 1 4.120 1.781 -0.633 1.00 34.54 C ATOM 7 CD LYS A 1 3.539 2.777 0.357 1.00 42.35 C ATOM 8 CE LYS A 1 3.372 4.152 -0.271 1.00 54.55 C ATOM 9 NZ LYS A 1 3.686 5.244 0.692 1.00 52.04 N ATOM 0 H1 LYS A 1 1.175 1.223 -0.052 1.00 24.13 H new ATOM 0 H2 LYS A 1 0.953 -0.459 -0.005 1.00 24.13 H new ATOM 0 H3 LYS A 1 2.369 0.228 0.630 1.00 24.13 H new ATOM 0 HA LYS A 1 1.515 0.078 -2.176 1.00 21.11 H new ATOM 0 HB2 LYS A 1 3.658 1.287 -2.662 1.00 20.32 H new ATOM 0 HB3 LYS A 1 2.448 2.277 -1.871 1.00 20.32 H new ATOM 0 HG2 LYS A 1 4.416 0.874 -0.106 1.00 34.54 H new ATOM 0 HG3 LYS A 1 5.022 2.197 -1.083 1.00 34.54 H new ATOM 0 HD2 LYS A 1 2.573 2.418 0.712 1.00 42.35 H new ATOM 0 HD3 LYS A 1 4.191 2.850 1.227 1.00 42.35 H new ATOM 0 HE2 LYS A 1 4.024 4.236 -1.140 1.00 54.55 H new ATOM 0 HE3 LYS A 1 2.349 4.266 -0.628 1.00 54.55 H new ATOM 0 HZ1 LYS A 1 3.560 6.165 0.226 1.00 52.04 H new ATOM 0 HZ2 LYS A 1 3.047 5.180 1.510 1.00 52.04 H new ATOM 0 HZ3 LYS A 1 4.671 5.151 1.014 1.00 52.04 H new ATOM 23 N LEU A 2 3.141 -1.859 -0.420 1.00 35.35 N ATOM 24 CA LEU A 2 3.943 -3.075 -0.348 1.00 23.35 C ATOM 25 C LEU A 2 3.624 -4.008 -1.511 1.00 71.31 C ATOM 26 O LEU A 2 4.428 -4.867 -1.870 1.00 61.23 O ATOM 27 CB LEU A 2 3.697 -3.794 0.980 1.00 25.30 C ATOM 28 CG LEU A 2 4.894 -4.540 1.571 1.00 63.30 C ATOM 29 CD1 LEU A 2 5.236 -5.757 0.725 1.00 52.12 C ATOM 30 CD2 LEU A 2 6.096 -3.614 1.686 1.00 22.01 C ATOM 0 H LEU A 2 2.557 -1.690 0.399 1.00 35.35 H new ATOM 0 HA LEU A 2 4.994 -2.792 -0.412 1.00 23.35 H new ATOM 0 HB2 LEU A 2 3.355 -3.060 1.710 1.00 25.30 H new ATOM 0 HB3 LEU A 2 2.884 -4.506 0.840 1.00 25.30 H new ATOM 0 HG LEU A 2 4.626 -4.882 2.571 1.00 63.30 H new ATOM 0 HD11 LEU A 2 6.090 -6.275 1.161 1.00 52.12 H new ATOM 0 HD12 LEU A 2 4.380 -6.431 0.694 1.00 52.12 H new ATOM 0 HD13 LEU A 2 5.483 -5.438 -0.288 1.00 52.12 H new ATOM 0 HD21 LEU A 2 6.938 -4.162 2.108 1.00 22.01 H new ATOM 0 HD22 LEU A 2 6.364 -3.242 0.697 1.00 22.01 H new ATOM 0 HD23 LEU A 2 5.847 -2.774 2.335 1.00 22.01 H new ATOM 42 N GLY A 3 2.444 -3.832 -2.098 1.00 50.42 N ATOM 43 CA GLY A 3 2.040 -4.664 -3.217 1.00 11.54 C ATOM 44 C GLY A 3 2.976 -4.536 -4.402 1.00 51.10 C ATOM 45 O GLY A 3 2.959 -5.369 -5.308 1.00 71.03 O ATOM 0 H GLY A 3 1.761 -3.128 -1.819 1.00 50.42 H new ATOM 0 HA2 GLY A 3 2.004 -5.705 -2.897 1.00 11.54 H new ATOM 0 HA3 GLY A 3 1.031 -4.390 -3.524 1.00 11.54 H new ATOM 49 N PHE A 4 3.794 -3.489 -4.398 1.00 4.04 N ATOM 50 CA PHE A 4 4.740 -3.253 -5.482 1.00 61.33 C ATOM 51 C PHE A 4 6.005 -4.086 -5.292 1.00 13.33 C ATOM 52 O PHE A 4 6.629 -4.518 -6.261 1.00 33.31 O ATOM 53 CB PHE A 4 5.100 -1.768 -5.560 1.00 24.33 C ATOM 54 CG PHE A 4 6.566 -1.517 -5.768 1.00 25.11 C ATOM 55 CD1 PHE A 4 7.165 -1.799 -6.985 1.00 60.24 C ATOM 56 CD2 PHE A 4 7.346 -0.999 -4.747 1.00 10.44 C ATOM 57 CE1 PHE A 4 8.514 -1.570 -7.179 1.00 41.22 C ATOM 58 CE2 PHE A 4 8.696 -0.767 -4.935 1.00 14.42 C ATOM 59 CZ PHE A 4 9.280 -1.052 -6.153 1.00 40.32 C ATOM 0 H PHE A 4 3.821 -2.790 -3.656 1.00 4.04 H new ATOM 0 HA PHE A 4 4.265 -3.554 -6.416 1.00 61.33 H new ATOM 0 HB2 PHE A 4 4.542 -1.309 -6.376 1.00 24.33 H new ATOM 0 HB3 PHE A 4 4.782 -1.276 -4.640 1.00 24.33 H new ATOM 0 HD1 PHE A 4 6.571 -2.203 -7.792 1.00 60.24 H new ATOM 0 HD2 PHE A 4 6.894 -0.774 -3.792 1.00 10.44 H new ATOM 0 HE1 PHE A 4 8.969 -1.796 -8.132 1.00 41.22 H new ATOM 0 HE2 PHE A 4 9.293 -0.363 -4.130 1.00 14.42 H new ATOM 0 HZ PHE A 4 10.334 -0.870 -6.303 1.00 40.32 H new ATOM 69 N PHE A 5 6.377 -4.306 -4.035 1.00 43.42 N ATOM 70 CA PHE A 5 7.568 -5.084 -3.716 1.00 61.51 C ATOM 71 C PHE A 5 7.381 -6.548 -4.104 1.00 34.31 C ATOM 72 O PHE A 5 8.184 -7.114 -4.846 1.00 72.01 O ATOM 73 CB PHE A 5 7.888 -4.978 -2.224 1.00 5.43 C ATOM 74 CG PHE A 5 8.184 -3.576 -1.773 1.00 44.30 C ATOM 75 CD1 PHE A 5 7.168 -2.641 -1.660 1.00 71.02 C ATOM 76 CD2 PHE A 5 9.479 -3.193 -1.463 1.00 3.52 C ATOM 77 CE1 PHE A 5 7.437 -1.350 -1.245 1.00 73.24 C ATOM 78 CE2 PHE A 5 9.754 -1.903 -1.047 1.00 60.41 C ATOM 79 CZ PHE A 5 8.732 -0.981 -0.939 1.00 52.24 C ATOM 0 H PHE A 5 5.871 -3.957 -3.221 1.00 43.42 H new ATOM 0 HA PHE A 5 8.401 -4.677 -4.289 1.00 61.51 H new ATOM 0 HB2 PHE A 5 7.045 -5.365 -1.651 1.00 5.43 H new ATOM 0 HB3 PHE A 5 8.745 -5.612 -1.998 1.00 5.43 H new ATOM 0 HD1 PHE A 5 6.154 -2.924 -1.899 1.00 71.02 H new ATOM 0 HD2 PHE A 5 10.283 -3.910 -1.547 1.00 3.52 H new ATOM 0 HE1 PHE A 5 6.635 -0.631 -1.160 1.00 73.24 H new ATOM 0 HE2 PHE A 5 10.767 -1.617 -0.807 1.00 60.41 H new ATOM 0 HZ PHE A 5 8.945 0.027 -0.616 1.00 52.24 H new ATOM 89 N LYS A 6 6.314 -7.157 -3.596 1.00 3.21 N ATOM 90 CA LYS A 6 6.019 -8.554 -3.888 1.00 75.30 C ATOM 91 C LYS A 6 5.918 -8.786 -5.392 1.00 72.23 C ATOM 92 O LYS A 6 5.933 -9.926 -5.856 1.00 71.43 O ATOM 93 CB LYS A 6 4.713 -8.974 -3.208 1.00 42.31 C ATOM 94 CG LYS A 6 4.623 -8.551 -1.752 1.00 30.51 C ATOM 95 CD LYS A 6 5.964 -8.684 -1.049 1.00 15.32 C ATOM 96 CE LYS A 6 5.789 -9.006 0.427 1.00 3.24 C ATOM 97 NZ LYS A 6 5.796 -10.473 0.679 1.00 32.54 N ATOM 0 H LYS A 6 5.639 -6.704 -2.980 1.00 3.21 H new ATOM 0 HA LYS A 6 6.836 -9.161 -3.498 1.00 75.30 H new ATOM 0 HB2 LYS A 6 3.874 -8.545 -3.755 1.00 42.31 H new ATOM 0 HB3 LYS A 6 4.613 -10.058 -3.270 1.00 42.31 H new ATOM 0 HG2 LYS A 6 4.281 -7.518 -1.693 1.00 30.51 H new ATOM 0 HG3 LYS A 6 3.880 -9.163 -1.240 1.00 30.51 H new ATOM 0 HD2 LYS A 6 6.550 -9.469 -1.527 1.00 15.32 H new ATOM 0 HD3 LYS A 6 6.526 -7.756 -1.156 1.00 15.32 H new ATOM 0 HE2 LYS A 6 6.589 -8.536 0.999 1.00 3.24 H new ATOM 0 HE3 LYS A 6 4.850 -8.581 0.783 1.00 3.24 H new ATOM 0 HZ1 LYS A 6 5.674 -10.651 1.696 1.00 32.54 H new ATOM 0 HZ2 LYS A 6 5.017 -10.919 0.154 1.00 32.54 H new ATOM 0 HZ3 LYS A 6 6.702 -10.875 0.363 1.00 32.54 H new ATOM 111 N ARG A 7 5.817 -7.698 -6.149 1.00 34.13 N ATOM 112 CA ARG A 7 5.714 -7.784 -7.600 1.00 51.24 C ATOM 113 C ARG A 7 7.079 -8.053 -8.227 1.00 51.31 C ATOM 114 O ARG A 7 7.228 -8.958 -9.048 1.00 14.41 O ATOM 115 CB ARG A 7 5.126 -6.491 -8.169 1.00 11.24 C ATOM 116 CG ARG A 7 3.621 -6.546 -8.376 1.00 1.42 C ATOM 117 CD ARG A 7 3.227 -7.687 -9.301 1.00 4.51 C ATOM 118 NE ARG A 7 2.470 -7.217 -10.458 1.00 11.42 N ATOM 119 CZ ARG A 7 3.032 -6.692 -11.541 1.00 5.13 C ATOM 120 NH1 ARG A 7 4.351 -6.571 -11.615 1.00 33.23 N ATOM 121 NH2 ARG A 7 2.276 -6.287 -12.553 1.00 31.01 N ATOM 0 H ARG A 7 5.804 -6.747 -5.781 1.00 34.13 H new ATOM 0 HA ARG A 7 5.051 -8.614 -7.843 1.00 51.24 H new ATOM 0 HB2 ARG A 7 5.362 -5.667 -7.495 1.00 11.24 H new ATOM 0 HB3 ARG A 7 5.608 -6.271 -9.122 1.00 11.24 H new ATOM 0 HG2 ARG A 7 3.125 -6.669 -7.413 1.00 1.42 H new ATOM 0 HG3 ARG A 7 3.275 -5.601 -8.795 1.00 1.42 H new ATOM 0 HD2 ARG A 7 4.124 -8.205 -9.641 1.00 4.51 H new ATOM 0 HD3 ARG A 7 2.631 -8.413 -8.748 1.00 4.51 H new ATOM 0 HE ARG A 7 1.453 -7.296 -10.433 1.00 11.42 H new ATOM 0 HH11 ARG A 7 4.936 -6.881 -10.839 1.00 33.23 H new ATOM 0 HH12 ARG A 7 4.780 -6.168 -12.448 1.00 33.23 H new ATOM 0 HH21 ARG A 7 1.261 -6.378 -12.500 1.00 31.01 H new ATOM 0 HH22 ARG A 7 2.709 -5.884 -13.384 1.00 31.01 H new ATOM 135 N GLN A 8 8.071 -7.260 -7.834 1.00 61.43 N ATOM 136 CA GLN A 8 9.423 -7.413 -8.359 1.00 1.22 C ATOM 137 C GLN A 8 10.253 -8.329 -7.466 1.00 3.11 C ATOM 138 O GLN A 8 11.267 -8.880 -7.896 1.00 74.24 O ATOM 139 CB GLN A 8 10.102 -6.048 -8.481 1.00 3.40 C ATOM 140 CG GLN A 8 11.065 -5.950 -9.653 1.00 41.13 C ATOM 141 CD GLN A 8 11.438 -4.518 -9.984 1.00 62.33 C ATOM 142 OE1 GLN A 8 11.003 -3.969 -10.997 1.00 34.23 O ATOM 143 NE2 GLN A 8 12.249 -3.905 -9.130 1.00 12.11 N ATOM 0 H GLN A 8 7.964 -6.506 -7.155 1.00 61.43 H new ATOM 0 HA GLN A 8 9.353 -7.866 -9.348 1.00 1.22 H new ATOM 0 HB2 GLN A 8 9.337 -5.279 -8.585 1.00 3.40 H new ATOM 0 HB3 GLN A 8 10.643 -5.837 -7.559 1.00 3.40 H new ATOM 0 HG2 GLN A 8 11.970 -6.513 -9.423 1.00 41.13 H new ATOM 0 HG3 GLN A 8 10.614 -6.416 -10.529 1.00 41.13 H new ATOM 0 HE21 GLN A 8 12.586 -4.398 -8.303 1.00 12.11 H new ATOM 0 HE22 GLN A 8 12.535 -2.941 -9.301 1.00 12.11 H new ATOM 152 N TYR A 9 9.818 -8.487 -6.221 1.00 12.40 N ATOM 153 CA TYR A 9 10.523 -9.334 -5.266 1.00 54.22 C ATOM 154 C TYR A 9 10.187 -10.805 -5.492 1.00 11.11 C ATOM 155 O TYR A 9 11.070 -11.663 -5.491 1.00 73.11 O ATOM 156 CB TYR A 9 10.165 -8.931 -3.834 1.00 60.55 C ATOM 157 CG TYR A 9 10.967 -7.759 -3.317 1.00 23.13 C ATOM 158 CD1 TYR A 9 10.719 -6.469 -3.768 1.00 50.34 C ATOM 159 CD2 TYR A 9 11.974 -7.942 -2.377 1.00 0.42 C ATOM 160 CE1 TYR A 9 11.450 -5.395 -3.299 1.00 12.52 C ATOM 161 CE2 TYR A 9 12.709 -6.873 -1.900 1.00 72.35 C ATOM 162 CZ TYR A 9 12.443 -5.602 -2.365 1.00 2.24 C ATOM 163 OH TYR A 9 13.174 -4.535 -1.894 1.00 31.13 O ATOM 0 H TYR A 9 8.980 -8.039 -5.849 1.00 12.40 H new ATOM 0 HA TYR A 9 11.594 -9.197 -5.418 1.00 54.22 H new ATOM 0 HB2 TYR A 9 9.105 -8.683 -3.790 1.00 60.55 H new ATOM 0 HB3 TYR A 9 10.320 -9.786 -3.175 1.00 60.55 H new ATOM 0 HD1 TYR A 9 9.941 -6.303 -4.498 1.00 50.34 H new ATOM 0 HD2 TYR A 9 12.186 -8.936 -2.013 1.00 0.42 H new ATOM 0 HE1 TYR A 9 11.245 -4.399 -3.662 1.00 12.52 H new ATOM 0 HE2 TYR A 9 13.487 -7.032 -1.168 1.00 72.35 H new ATOM 0 HH TYR A 9 13.832 -4.852 -1.241 1.00 31.13 H new ATOM 173 N LYS A 10 8.904 -11.089 -5.686 1.00 35.02 N ATOM 174 CA LYS A 10 8.448 -12.455 -5.915 1.00 50.02 C ATOM 175 C LYS A 10 9.027 -13.011 -7.212 1.00 60.12 C ATOM 176 O LYS A 10 9.319 -14.203 -7.312 1.00 10.12 O ATOM 177 CB LYS A 10 6.919 -12.503 -5.965 1.00 22.01 C ATOM 178 CG LYS A 10 6.361 -13.902 -6.162 1.00 13.33 C ATOM 179 CD LYS A 10 6.225 -14.246 -7.635 1.00 43.15 C ATOM 180 CE LYS A 10 4.795 -14.623 -7.991 1.00 22.14 C ATOM 181 NZ LYS A 10 4.432 -15.970 -7.471 1.00 74.51 N ATOM 0 H LYS A 10 8.161 -10.391 -5.689 1.00 35.02 H new ATOM 0 HA LYS A 10 8.798 -13.072 -5.087 1.00 50.02 H new ATOM 0 HB2 LYS A 10 6.520 -12.089 -5.039 1.00 22.01 H new ATOM 0 HB3 LYS A 10 6.570 -11.864 -6.776 1.00 22.01 H new ATOM 0 HG2 LYS A 10 7.015 -14.627 -5.677 1.00 13.33 H new ATOM 0 HG3 LYS A 10 5.387 -13.978 -5.678 1.00 13.33 H new ATOM 0 HD2 LYS A 10 6.539 -13.394 -8.239 1.00 43.15 H new ATOM 0 HD3 LYS A 10 6.892 -15.073 -7.879 1.00 43.15 H new ATOM 0 HE2 LYS A 10 4.111 -13.879 -7.583 1.00 22.14 H new ATOM 0 HE3 LYS A 10 4.674 -14.607 -9.074 1.00 22.14 H new ATOM 0 HZ1 LYS A 10 3.450 -16.191 -7.734 1.00 74.51 H new ATOM 0 HZ2 LYS A 10 5.069 -16.683 -7.880 1.00 74.51 H new ATOM 0 HZ3 LYS A 10 4.523 -15.978 -6.435 1.00 74.51 H new ATOM 195 N ASP A 11 9.192 -12.141 -8.202 1.00 53.21 N ATOM 196 CA ASP A 11 9.739 -12.545 -9.492 1.00 54.32 C ATOM 197 C ASP A 11 11.216 -12.904 -9.368 1.00 31.54 C ATOM 198 O ASP A 11 11.679 -13.880 -9.958 1.00 31.14 O ATOM 199 CB ASP A 11 9.558 -11.426 -10.519 1.00 43.05 C ATOM 200 CG ASP A 11 9.116 -11.948 -11.872 1.00 62.04 C ATOM 201 OD1 ASP A 11 9.700 -12.947 -12.342 1.00 41.32 O ATOM 202 OD2 ASP A 11 8.187 -11.357 -12.462 1.00 32.31 O ATOM 0 H ASP A 11 8.955 -11.151 -8.136 1.00 53.21 H new ATOM 0 HA ASP A 11 9.196 -13.428 -9.828 1.00 54.32 H new ATOM 0 HB2 ASP A 11 8.821 -10.713 -10.149 1.00 43.05 H new ATOM 0 HB3 ASP A 11 10.497 -10.884 -10.631 1.00 43.05 H new ATOM 207 N MET A 12 11.950 -12.109 -8.597 1.00 24.12 N ATOM 208 CA MET A 12 13.375 -12.344 -8.395 1.00 64.31 C ATOM 209 C MET A 12 13.605 -13.563 -7.507 1.00 32.00 C ATOM 210 O MET A 12 14.536 -14.337 -7.728 1.00 74.12 O ATOM 211 CB MET A 12 14.034 -11.113 -7.771 1.00 0.41 C ATOM 212 CG MET A 12 15.269 -10.639 -8.520 1.00 3.14 C ATOM 213 SD MET A 12 15.081 -8.975 -9.187 1.00 41.43 S ATOM 214 CE MET A 12 16.373 -8.960 -10.428 1.00 52.40 C ATOM 0 H MET A 12 11.582 -11.297 -8.102 1.00 24.12 H new ATOM 0 HA MET A 12 13.827 -12.535 -9.368 1.00 64.31 H new ATOM 0 HB2 MET A 12 13.307 -10.301 -7.735 1.00 0.41 H new ATOM 0 HB3 MET A 12 14.309 -11.341 -6.741 1.00 0.41 H new ATOM 0 HG2 MET A 12 16.127 -10.662 -7.849 1.00 3.14 H new ATOM 0 HG3 MET A 12 15.483 -11.331 -9.335 1.00 3.14 H new ATOM 0 HE1 MET A 12 16.384 -7.993 -10.930 1.00 52.40 H new ATOM 0 HE2 MET A 12 17.338 -9.132 -9.951 1.00 52.40 H new ATOM 0 HE3 MET A 12 16.185 -9.746 -11.159 1.00 52.40 H new ATOM 224 N MET A 13 12.751 -13.727 -6.502 1.00 13.40 N ATOM 225 CA MET A 13 12.861 -14.852 -5.581 1.00 70.24 C ATOM 226 C MET A 13 12.647 -16.174 -6.311 1.00 62.54 C ATOM 227 O MET A 13 13.208 -17.202 -5.931 1.00 31.12 O ATOM 228 CB MET A 13 11.844 -14.712 -4.447 1.00 21.40 C ATOM 229 CG MET A 13 11.933 -15.821 -3.411 1.00 23.02 C ATOM 230 SD MET A 13 10.452 -15.937 -2.389 1.00 23.31 S ATOM 231 CE MET A 13 10.446 -17.686 -2.000 1.00 11.32 C ATOM 0 H MET A 13 11.975 -13.095 -6.305 1.00 13.40 H new ATOM 0 HA MET A 13 13.866 -14.848 -5.160 1.00 70.24 H new ATOM 0 HB2 MET A 13 11.993 -13.752 -3.953 1.00 21.40 H new ATOM 0 HB3 MET A 13 10.840 -14.701 -4.870 1.00 21.40 H new ATOM 0 HG2 MET A 13 12.096 -16.773 -3.916 1.00 23.02 H new ATOM 0 HG3 MET A 13 12.798 -15.647 -2.772 1.00 23.02 H new ATOM 0 HE1 MET A 13 9.586 -17.916 -1.371 1.00 11.32 H new ATOM 0 HE2 MET A 13 10.386 -18.264 -2.922 1.00 11.32 H new ATOM 0 HE3 MET A 13 11.363 -17.944 -1.470 1.00 11.32 H new