USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 115 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 5 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 4.058 -1.301 -1.902 1.00 43.43 N ATOM 26 CA LEU A 2 5.399 -1.875 -1.882 1.00 20.24 C ATOM 27 C LEU A 2 6.388 -0.976 -2.617 1.00 20.51 C ATOM 28 O LEU A 2 7.567 -1.307 -2.744 1.00 4.55 O ATOM 29 CB LEU A 2 5.388 -3.267 -2.516 1.00 24.22 C ATOM 30 CG LEU A 2 5.560 -3.314 -4.034 1.00 63.25 C ATOM 31 CD1 LEU A 2 5.701 -4.751 -4.512 1.00 31.45 C ATOM 32 CD2 LEU A 2 4.388 -2.633 -4.725 1.00 73.42 C ATOM 0 HA LEU A 2 5.717 -1.958 -0.843 1.00 20.24 H new ATOM 0 HB2 LEU A 2 6.184 -3.858 -2.062 1.00 24.22 H new ATOM 0 HB3 LEU A 2 4.446 -3.753 -2.262 1.00 24.22 H new ATOM 0 HG LEU A 2 6.472 -2.776 -4.293 1.00 63.25 H new ATOM 0 HD11 LEU A 2 5.822 -4.764 -5.595 1.00 31.45 H new ATOM 0 HD12 LEU A 2 6.574 -5.206 -4.044 1.00 31.45 H new ATOM 0 HD13 LEU A 2 4.808 -5.314 -4.240 1.00 31.45 H new ATOM 0 HD21 LEU A 2 4.528 -2.676 -5.805 1.00 73.42 H new ATOM 0 HD22 LEU A 2 3.462 -3.143 -4.458 1.00 73.42 H new ATOM 0 HD23 LEU A 2 4.333 -1.592 -4.407 1.00 73.42 H new ATOM 44 N PHE A 3 5.900 0.162 -3.098 1.00 41.03 N ATOM 45 CA PHE A 3 6.741 1.110 -3.820 1.00 63.30 C ATOM 46 C PHE A 3 6.519 2.531 -3.312 1.00 55.20 C ATOM 47 O PHE A 3 7.463 3.216 -2.918 1.00 54.22 O ATOM 48 CB PHE A 3 6.452 1.041 -5.321 1.00 14.21 C ATOM 49 CG PHE A 3 7.128 -0.109 -6.010 1.00 63.11 C ATOM 50 CD1 PHE A 3 6.388 -1.042 -6.718 1.00 50.15 C ATOM 51 CD2 PHE A 3 8.505 -0.257 -5.950 1.00 75.41 C ATOM 52 CE1 PHE A 3 7.008 -2.102 -7.353 1.00 2.42 C ATOM 53 CE2 PHE A 3 9.130 -1.315 -6.583 1.00 4.02 C ATOM 54 CZ PHE A 3 8.381 -2.238 -7.286 1.00 41.30 C ATOM 0 H PHE A 3 4.926 0.451 -3.001 1.00 41.03 H new ATOM 0 HA PHE A 3 7.782 0.840 -3.645 1.00 63.30 H new ATOM 0 HB2 PHE A 3 5.375 0.962 -5.472 1.00 14.21 H new ATOM 0 HB3 PHE A 3 6.772 1.973 -5.788 1.00 14.21 H new ATOM 0 HD1 PHE A 3 5.314 -0.940 -6.775 1.00 50.15 H new ATOM 0 HD2 PHE A 3 9.096 0.462 -5.403 1.00 75.41 H new ATOM 0 HE1 PHE A 3 6.419 -2.823 -7.901 1.00 2.42 H new ATOM 0 HE2 PHE A 3 10.203 -1.420 -6.528 1.00 4.02 H new ATOM 0 HZ PHE A 3 8.868 -3.064 -7.782 1.00 41.30 H new ATOM 64 N ASP A 4 5.264 2.968 -3.325 1.00 31.42 N ATOM 65 CA ASP A 4 4.916 4.307 -2.865 1.00 55.03 C ATOM 66 C ASP A 4 5.474 4.565 -1.469 1.00 42.14 C ATOM 67 O ASP A 4 6.105 5.593 -1.221 1.00 54.12 O ATOM 68 CB ASP A 4 3.397 4.489 -2.862 1.00 50.42 C ATOM 69 CG ASP A 4 2.939 5.550 -3.844 1.00 62.33 C ATOM 70 OD1 ASP A 4 3.575 5.685 -4.910 1.00 63.42 O ATOM 71 OD2 ASP A 4 1.945 6.245 -3.547 1.00 3.23 O ATOM 0 H ASP A 4 4.471 2.414 -3.649 1.00 31.42 H new ATOM 0 HA ASP A 4 5.360 5.027 -3.552 1.00 55.03 H new ATOM 0 HB2 ASP A 4 2.920 3.540 -3.108 1.00 50.42 H new ATOM 0 HB3 ASP A 4 3.068 4.761 -1.859 1.00 50.42 H new ATOM 76 N LYS A 5 5.238 3.625 -0.560 1.00 52.51 N ATOM 77 CA LYS A 5 5.717 3.750 0.811 1.00 32.44 C ATOM 78 C LYS A 5 7.222 3.997 0.842 1.00 54.11 C ATOM 79 O LYS A 5 7.741 4.604 1.779 1.00 41.32 O ATOM 80 CB LYS A 5 5.381 2.486 1.607 1.00 12.20 C ATOM 81 CG LYS A 5 3.904 2.131 1.590 1.00 41.24 C ATOM 82 CD LYS A 5 3.056 3.242 2.187 1.00 24.21 C ATOM 83 CE LYS A 5 1.572 2.977 1.991 1.00 74.31 C ATOM 84 NZ LYS A 5 0.886 2.681 3.279 1.00 11.03 N ATOM 0 H LYS A 5 4.718 2.768 -0.748 1.00 52.51 H new ATOM 0 HA LYS A 5 5.217 4.604 1.267 1.00 32.44 H new ATOM 0 HB2 LYS A 5 5.952 1.650 1.203 1.00 12.20 H new ATOM 0 HB3 LYS A 5 5.702 2.621 2.640 1.00 12.20 H new ATOM 0 HG2 LYS A 5 3.586 1.941 0.565 1.00 41.24 H new ATOM 0 HG3 LYS A 5 3.744 1.209 2.150 1.00 41.24 H new ATOM 0 HD2 LYS A 5 3.273 3.335 3.251 1.00 24.21 H new ATOM 0 HD3 LYS A 5 3.321 4.192 1.724 1.00 24.21 H new ATOM 0 HE2 LYS A 5 1.107 3.845 1.523 1.00 74.31 H new ATOM 0 HE3 LYS A 5 1.440 2.138 1.308 1.00 74.31 H new ATOM 0 HZ1 LYS A 5 -0.124 2.506 3.102 1.00 11.03 H new ATOM 0 HZ2 LYS A 5 1.312 1.838 3.714 1.00 11.03 H new ATOM 0 HZ3 LYS A 5 0.990 3.492 3.922 1.00 11.03 H new ATOM 98 N ILE A 6 7.915 3.525 -0.188 1.00 62.22 N ATOM 99 CA ILE A 6 9.360 3.698 -0.280 1.00 33.34 C ATOM 100 C ILE A 6 9.714 4.998 -0.993 1.00 74.03 C ATOM 101 O ILE A 6 10.695 5.658 -0.651 1.00 53.44 O ATOM 102 CB ILE A 6 10.022 2.521 -1.021 1.00 53.53 C ATOM 103 CG1 ILE A 6 9.748 1.208 -0.286 1.00 70.33 C ATOM 104 CG2 ILE A 6 11.519 2.757 -1.158 1.00 34.53 C ATOM 105 CD1 ILE A 6 8.427 0.571 -0.658 1.00 42.12 C ATOM 0 H ILE A 6 7.500 3.020 -0.971 1.00 62.22 H new ATOM 0 HA ILE A 6 9.739 3.733 0.741 1.00 33.34 H new ATOM 0 HB ILE A 6 9.592 2.451 -2.020 1.00 53.53 H new ATOM 0 HG12 ILE A 6 10.554 0.506 -0.501 1.00 70.33 H new ATOM 0 HG13 ILE A 6 9.763 1.392 0.788 1.00 70.33 H new ATOM 0 HG21 ILE A 6 11.973 1.917 -1.684 1.00 34.53 H new ATOM 0 HG22 ILE A 6 11.693 3.674 -1.721 1.00 34.53 H new ATOM 0 HG23 ILE A 6 11.965 2.849 -0.168 1.00 34.53 H new ATOM 0 HD11 ILE A 6 8.300 -0.356 -0.099 1.00 42.12 H new ATOM 0 HD12 ILE A 6 7.613 1.255 -0.418 1.00 42.12 H new ATOM 0 HD13 ILE A 6 8.415 0.355 -1.726 1.00 42.12 H new ATOM 117 N ARG A 7 8.907 5.361 -1.985 1.00 70.53 N ATOM 118 CA ARG A 7 9.134 6.583 -2.747 1.00 65.41 C ATOM 119 C ARG A 7 9.346 7.773 -1.816 1.00 33.43 C ATOM 120 O ARG A 7 10.315 8.517 -1.956 1.00 3.43 O ATOM 121 CB ARG A 7 7.953 6.855 -3.680 1.00 31.21 C ATOM 122 CG ARG A 7 8.300 6.733 -5.155 1.00 4.15 C ATOM 123 CD ARG A 7 8.387 5.278 -5.588 1.00 44.21 C ATOM 124 NE ARG A 7 7.725 5.048 -6.869 1.00 43.34 N ATOM 125 CZ ARG A 7 8.175 5.525 -8.025 1.00 21.40 C ATOM 126 NH1 ARG A 7 9.283 6.253 -8.060 1.00 33.34 N ATOM 127 NH2 ARG A 7 7.517 5.272 -9.149 1.00 51.52 N ATOM 0 H ARG A 7 8.090 4.826 -2.280 1.00 70.53 H new ATOM 0 HA ARG A 7 10.035 6.446 -3.344 1.00 65.41 H new ATOM 0 HB2 ARG A 7 7.148 6.158 -3.446 1.00 31.21 H new ATOM 0 HB3 ARG A 7 7.572 7.858 -3.487 1.00 31.21 H new ATOM 0 HG2 ARG A 7 7.546 7.247 -5.751 1.00 4.15 H new ATOM 0 HG3 ARG A 7 9.251 7.229 -5.348 1.00 4.15 H new ATOM 0 HD2 ARG A 7 9.434 4.984 -5.663 1.00 44.21 H new ATOM 0 HD3 ARG A 7 7.932 4.645 -4.826 1.00 44.21 H new ATOM 0 HE ARG A 7 6.871 4.491 -6.877 1.00 43.34 H new ATOM 0 HH11 ARG A 7 9.792 6.448 -7.198 1.00 33.34 H new ATOM 0 HH12 ARG A 7 9.626 6.618 -8.949 1.00 33.34 H new ATOM 0 HH21 ARG A 7 6.665 4.711 -9.126 1.00 51.52 H new ATOM 0 HH22 ARG A 7 7.863 5.638 -10.036 1.00 51.52 H new ATOM 141 N GLN A 8 8.431 7.944 -0.866 1.00 43.15 N ATOM 142 CA GLN A 8 8.517 9.044 0.087 1.00 44.13 C ATOM 143 C GLN A 8 9.882 9.070 0.766 1.00 24.14 C ATOM 144 O GLN A 8 10.353 10.122 1.198 1.00 13.53 O ATOM 145 CB GLN A 8 7.413 8.923 1.138 1.00 1.32 C ATOM 146 CG GLN A 8 7.677 7.844 2.176 1.00 55.20 C ATOM 147 CD GLN A 8 6.585 7.764 3.225 1.00 51.12 C ATOM 148 OE1 GLN A 8 6.747 8.250 4.345 1.00 62.43 O ATOM 149 NE2 GLN A 8 5.464 7.149 2.867 1.00 54.42 N ATOM 0 H GLN A 8 7.623 7.335 -0.736 1.00 43.15 H new ATOM 0 HA GLN A 8 8.386 9.977 -0.461 1.00 44.13 H new ATOM 0 HB2 GLN A 8 7.298 9.882 1.644 1.00 1.32 H new ATOM 0 HB3 GLN A 8 6.468 8.711 0.638 1.00 1.32 H new ATOM 0 HG2 GLN A 8 7.767 6.879 1.677 1.00 55.20 H new ATOM 0 HG3 GLN A 8 8.631 8.041 2.665 1.00 55.20 H new ATOM 0 HE21 GLN A 8 5.373 6.761 1.928 1.00 54.42 H new ATOM 0 HE22 GLN A 8 4.694 7.065 3.531 1.00 54.42 H new ATOM 158 N VAL A 9 10.514 7.904 0.858 1.00 4.13 N ATOM 159 CA VAL A 9 11.826 7.793 1.485 1.00 62.11 C ATOM 160 C VAL A 9 12.936 8.162 0.507 1.00 73.25 C ATOM 161 O VAL A 9 13.977 8.687 0.902 1.00 13.14 O ATOM 162 CB VAL A 9 12.076 6.368 2.014 1.00 4.34 C ATOM 163 CG1 VAL A 9 13.410 5.838 1.510 1.00 33.51 C ATOM 164 CG2 VAL A 9 12.026 6.349 3.535 1.00 61.14 C ATOM 0 H VAL A 9 10.139 7.023 0.506 1.00 4.13 H new ATOM 0 HA VAL A 9 11.837 8.491 2.322 1.00 62.11 H new ATOM 0 HB VAL A 9 11.288 5.716 1.639 1.00 4.34 H new ATOM 0 HG11 VAL A 9 13.570 4.830 1.894 1.00 33.51 H new ATOM 0 HG12 VAL A 9 13.404 5.815 0.420 1.00 33.51 H new ATOM 0 HG13 VAL A 9 14.214 6.489 1.854 1.00 33.51 H new ATOM 0 HG21 VAL A 9 12.205 5.335 3.892 1.00 61.14 H new ATOM 0 HG22 VAL A 9 12.793 7.014 3.933 1.00 61.14 H new ATOM 0 HG23 VAL A 9 11.045 6.685 3.871 1.00 61.14 H new ATOM 174 N ILE A 10 12.706 7.884 -0.772 1.00 73.13 N ATOM 175 CA ILE A 10 13.685 8.188 -1.808 1.00 4.22 C ATOM 176 C ILE A 10 13.960 9.686 -1.881 1.00 42.33 C ATOM 177 O ILE A 10 15.101 10.126 -1.736 1.00 52.33 O ATOM 178 CB ILE A 10 13.216 7.695 -3.189 1.00 52.43 C ATOM 179 CG1 ILE A 10 12.789 6.228 -3.114 1.00 22.14 C ATOM 180 CG2 ILE A 10 14.319 7.879 -4.220 1.00 42.44 C ATOM 181 CD1 ILE A 10 12.418 5.637 -4.456 1.00 21.45 C ATOM 0 H ILE A 10 11.850 7.449 -1.115 1.00 73.13 H new ATOM 0 HA ILE A 10 14.603 7.665 -1.538 1.00 4.22 H new ATOM 0 HB ILE A 10 12.355 8.289 -3.497 1.00 52.43 H new ATOM 0 HG12 ILE A 10 13.601 5.644 -2.681 1.00 22.14 H new ATOM 0 HG13 ILE A 10 11.937 6.140 -2.439 1.00 22.14 H new ATOM 0 HG21 ILE A 10 13.972 7.526 -5.191 1.00 42.44 H new ATOM 0 HG22 ILE A 10 14.579 8.935 -4.290 1.00 42.44 H new ATOM 0 HG23 ILE A 10 15.197 7.308 -3.919 1.00 42.44 H new ATOM 0 HD11 ILE A 10 12.126 4.595 -4.326 1.00 21.45 H new ATOM 0 HD12 ILE A 10 11.586 6.197 -4.883 1.00 21.45 H new ATOM 0 HD13 ILE A 10 13.275 5.693 -5.127 1.00 21.45 H new ATOM 193 N ARG A 11 12.907 10.465 -2.106 1.00 0.22 N ATOM 194 CA ARG A 11 13.035 11.915 -2.198 1.00 35.42 C ATOM 195 C ARG A 11 13.978 12.307 -3.331 1.00 62.51 C ATOM 196 O ARG A 11 14.636 13.346 -3.275 1.00 22.43 O ATOM 197 CB ARG A 11 13.544 12.488 -0.874 1.00 50.23 C ATOM 198 CG ARG A 11 12.638 12.188 0.309 1.00 71.15 C ATOM 199 CD ARG A 11 11.210 12.640 0.045 1.00 31.42 C ATOM 200 NE ARG A 11 11.126 14.078 -0.191 1.00 54.31 N ATOM 201 CZ ARG A 11 11.122 14.984 0.781 1.00 63.31 C ATOM 202 NH1 ARG A 11 11.199 14.601 2.048 1.00 14.11 N ATOM 203 NH2 ARG A 11 11.043 16.275 0.486 1.00 1.02 N ATOM 0 H ARG A 11 11.956 10.117 -2.228 1.00 0.22 H new ATOM 0 HA ARG A 11 12.049 12.329 -2.410 1.00 35.42 H new ATOM 0 HB2 ARG A 11 14.537 12.086 -0.672 1.00 50.23 H new ATOM 0 HB3 ARG A 11 13.652 13.568 -0.973 1.00 50.23 H new ATOM 0 HG2 ARG A 11 12.650 11.118 0.516 1.00 71.15 H new ATOM 0 HG3 ARG A 11 13.021 12.689 1.198 1.00 71.15 H new ATOM 0 HD2 ARG A 11 10.815 12.107 -0.820 1.00 31.42 H new ATOM 0 HD3 ARG A 11 10.583 12.375 0.896 1.00 31.42 H new ATOM 0 HE ARG A 11 11.067 14.405 -1.155 1.00 54.31 H new ATOM 0 HH11 ARG A 11 11.261 13.609 2.278 1.00 14.11 H new ATOM 0 HH12 ARG A 11 11.196 15.298 2.793 1.00 14.11 H new ATOM 0 HH21 ARG A 11 10.985 16.573 -0.488 1.00 1.02 H new ATOM 0 HH22 ARG A 11 11.040 16.970 1.233 1.00 1.02 H new ATOM 217 N LYS A 12 14.040 11.468 -4.360 1.00 33.44 N ATOM 218 CA LYS A 12 14.902 11.725 -5.507 1.00 54.11 C ATOM 219 C LYS A 12 14.662 13.125 -6.064 1.00 62.21 C ATOM 220 O LYS A 12 15.459 14.037 -5.841 1.00 33.22 O ATOM 221 CB LYS A 12 14.657 10.681 -6.599 1.00 53.43 C ATOM 222 CG LYS A 12 13.535 11.052 -7.554 1.00 61.21 C ATOM 223 CD LYS A 12 12.228 11.284 -6.815 1.00 52.33 C ATOM 224 CE LYS A 12 11.706 10.001 -6.188 1.00 24.34 C ATOM 225 NZ LYS A 12 10.533 10.251 -5.305 1.00 44.51 N ATOM 0 H LYS A 12 13.503 10.603 -4.423 1.00 33.44 H new ATOM 0 HA LYS A 12 15.938 11.658 -5.175 1.00 54.11 H new ATOM 0 HB2 LYS A 12 15.576 10.540 -7.168 1.00 53.43 H new ATOM 0 HB3 LYS A 12 14.423 9.725 -6.130 1.00 53.43 H new ATOM 0 HG2 LYS A 12 13.807 11.952 -8.105 1.00 61.21 H new ATOM 0 HG3 LYS A 12 13.403 10.257 -8.288 1.00 61.21 H new ATOM 0 HD2 LYS A 12 12.376 12.035 -6.039 1.00 52.33 H new ATOM 0 HD3 LYS A 12 11.484 11.681 -7.506 1.00 52.33 H new ATOM 0 HE2 LYS A 12 11.425 9.301 -6.975 1.00 24.34 H new ATOM 0 HE3 LYS A 12 12.501 9.530 -5.610 1.00 24.34 H new ATOM 0 HZ1 LYS A 12 10.207 9.351 -4.897 1.00 44.51 H new ATOM 0 HZ2 LYS A 12 10.807 10.899 -4.539 1.00 44.51 H new ATOM 0 HZ3 LYS A 12 9.764 10.677 -5.861 1.00 44.51 H new