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 K(o=0,f=-0.86) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 3.827 -1.059 -2.202 1.00 44.11 N ATOM 26 CA LEU A 2 5.085 -1.792 -2.304 1.00 13.23 C ATOM 27 C LEU A 2 6.196 -0.895 -2.839 1.00 2.53 C ATOM 28 O LEU A 2 7.380 -1.201 -2.694 1.00 32.30 O ATOM 29 CB LEU A 2 4.915 -3.010 -3.213 1.00 25.43 C ATOM 30 CG LEU A 2 5.113 -2.764 -4.709 1.00 24.52 C ATOM 31 CD1 LEU A 2 5.103 -4.080 -5.472 1.00 3.11 C ATOM 32 CD2 LEU A 2 4.039 -1.828 -5.242 1.00 71.11 C ATOM 0 HA LEU A 2 5.364 -2.127 -1.305 1.00 13.23 H new ATOM 0 HB2 LEU A 2 5.621 -3.777 -2.895 1.00 25.43 H new ATOM 0 HB3 LEU A 2 3.914 -3.415 -3.061 1.00 25.43 H new ATOM 0 HG LEU A 2 6.084 -2.291 -4.855 1.00 24.52 H new ATOM 0 HD11 LEU A 2 5.245 -3.885 -6.535 1.00 3.11 H new ATOM 0 HD12 LEU A 2 5.909 -4.717 -5.109 1.00 3.11 H new ATOM 0 HD13 LEU A 2 4.147 -4.582 -5.320 1.00 3.11 H new ATOM 0 HD21 LEU A 2 4.196 -1.664 -6.308 1.00 71.11 H new ATOM 0 HD22 LEU A 2 3.057 -2.274 -5.084 1.00 71.11 H new ATOM 0 HD23 LEU A 2 4.094 -0.875 -4.717 1.00 71.11 H new ATOM 44 N PHE A 3 5.807 0.216 -3.456 1.00 4.44 N ATOM 45 CA PHE A 3 6.771 1.160 -4.011 1.00 71.41 C ATOM 46 C PHE A 3 6.561 2.556 -3.432 1.00 62.32 C ATOM 47 O PHE A 3 7.515 3.222 -3.030 1.00 40.53 O ATOM 48 CB PHE A 3 6.652 1.204 -5.536 1.00 12.31 C ATOM 49 CG PHE A 3 7.313 0.044 -6.223 1.00 60.11 C ATOM 50 CD1 PHE A 3 6.614 -0.726 -7.138 1.00 71.43 C ATOM 51 CD2 PHE A 3 8.634 -0.277 -5.953 1.00 53.04 C ATOM 52 CE1 PHE A 3 7.219 -1.795 -7.773 1.00 5.32 C ATOM 53 CE2 PHE A 3 9.245 -1.344 -6.585 1.00 53.30 C ATOM 54 CZ PHE A 3 8.536 -2.104 -7.495 1.00 24.32 C ATOM 0 H PHE A 3 4.831 0.485 -3.584 1.00 4.44 H new ATOM 0 HA PHE A 3 7.771 0.821 -3.741 1.00 71.41 H new ATOM 0 HB2 PHE A 3 5.597 1.225 -5.810 1.00 12.31 H new ATOM 0 HB3 PHE A 3 7.094 2.131 -5.900 1.00 12.31 H new ATOM 0 HD1 PHE A 3 5.584 -0.488 -7.358 1.00 71.43 H new ATOM 0 HD2 PHE A 3 9.192 0.313 -5.241 1.00 53.04 H new ATOM 0 HE1 PHE A 3 6.663 -2.387 -8.485 1.00 5.32 H new ATOM 0 HE2 PHE A 3 10.275 -1.583 -6.368 1.00 53.30 H new ATOM 0 HZ PHE A 3 9.011 -2.939 -7.989 1.00 24.32 H new ATOM 64 N ASP A 4 5.307 2.991 -3.394 1.00 11.31 N ATOM 65 CA ASP A 4 4.970 4.308 -2.864 1.00 64.31 C ATOM 66 C ASP A 4 5.488 4.468 -1.438 1.00 51.00 C ATOM 67 O ASP A 4 6.102 5.480 -1.099 1.00 14.04 O ATOM 68 CB ASP A 4 3.457 4.523 -2.898 1.00 35.23 C ATOM 69 CG ASP A 4 3.077 5.876 -3.466 1.00 14.14 C ATOM 70 OD1 ASP A 4 1.988 5.982 -4.070 1.00 5.23 O ATOM 71 OD2 ASP A 4 3.867 6.829 -3.305 1.00 52.42 O ATOM 0 H ASP A 4 4.507 2.452 -3.724 1.00 11.31 H new ATOM 0 HA ASP A 4 5.449 5.059 -3.492 1.00 64.31 H new ATOM 0 HB2 ASP A 4 2.995 3.738 -3.497 1.00 35.23 H new ATOM 0 HB3 ASP A 4 3.057 4.431 -1.888 1.00 35.23 H new ATOM 76 N LYS A 5 5.235 3.463 -0.606 1.00 45.30 N ATOM 77 CA LYS A 5 5.675 3.491 0.784 1.00 43.32 C ATOM 78 C LYS A 5 7.165 3.808 0.877 1.00 15.00 C ATOM 79 O LYS A 5 7.621 4.410 1.850 1.00 73.24 O ATOM 80 CB LYS A 5 5.385 2.149 1.459 1.00 24.12 C ATOM 81 CG LYS A 5 3.904 1.833 1.574 1.00 41.13 C ATOM 82 CD LYS A 5 3.182 2.851 2.441 1.00 24.30 C ATOM 83 CE LYS A 5 3.731 2.863 3.859 1.00 3.25 C ATOM 84 NZ LYS A 5 2.880 3.670 4.777 1.00 53.13 N ATOM 0 H LYS A 5 4.727 2.619 -0.870 1.00 45.30 H new ATOM 0 HA LYS A 5 5.122 4.277 1.299 1.00 43.32 H new ATOM 0 HB2 LYS A 5 5.875 1.355 0.895 1.00 24.12 H new ATOM 0 HB3 LYS A 5 5.826 2.150 2.456 1.00 24.12 H new ATOM 0 HG2 LYS A 5 3.456 1.817 0.580 1.00 41.13 H new ATOM 0 HG3 LYS A 5 3.775 0.837 1.997 1.00 41.13 H new ATOM 0 HD2 LYS A 5 3.285 3.843 2.001 1.00 24.30 H new ATOM 0 HD3 LYS A 5 2.117 2.621 2.464 1.00 24.30 H new ATOM 0 HE2 LYS A 5 3.798 1.841 4.231 1.00 3.25 H new ATOM 0 HE3 LYS A 5 4.743 3.267 3.853 1.00 3.25 H new ATOM 0 HZ1 LYS A 5 3.288 3.653 5.733 1.00 53.13 H new ATOM 0 HZ2 LYS A 5 2.836 4.652 4.437 1.00 53.13 H new ATOM 0 HZ3 LYS A 5 1.921 3.269 4.803 1.00 53.13 H new ATOM 98 N ILE A 6 7.916 3.401 -0.140 1.00 61.41 N ATOM 99 CA ILE A 6 9.353 3.644 -0.173 1.00 71.20 C ATOM 100 C ILE A 6 9.669 4.980 -0.836 1.00 42.10 C ATOM 101 O ILE A 6 10.616 5.667 -0.451 1.00 71.24 O ATOM 102 CB ILE A 6 10.097 2.523 -0.923 1.00 34.22 C ATOM 103 CG1 ILE A 6 9.872 1.178 -0.227 1.00 45.53 C ATOM 104 CG2 ILE A 6 11.582 2.839 -1.010 1.00 2.00 C ATOM 105 CD1 ILE A 6 8.592 0.489 -0.643 1.00 52.21 C ATOM 0 H ILE A 6 7.554 2.901 -0.952 1.00 61.41 H new ATOM 0 HA ILE A 6 9.693 3.665 0.862 1.00 71.20 H new ATOM 0 HB ILE A 6 9.700 2.458 -1.936 1.00 34.22 H new ATOM 0 HG12 ILE A 6 10.715 0.521 -0.442 1.00 45.53 H new ATOM 0 HG13 ILE A 6 9.857 1.334 0.852 1.00 45.53 H new ATOM 0 HG21 ILE A 6 12.094 2.038 -1.543 1.00 2.00 H new ATOM 0 HG22 ILE A 6 11.723 3.778 -1.545 1.00 2.00 H new ATOM 0 HG23 ILE A 6 11.995 2.928 -0.005 1.00 2.00 H new ATOM 0 HD11 ILE A 6 8.499 -0.457 -0.110 1.00 52.21 H new ATOM 0 HD12 ILE A 6 7.741 1.126 -0.403 1.00 52.21 H new ATOM 0 HD13 ILE A 6 8.612 0.301 -1.716 1.00 52.21 H new ATOM 117 N ARG A 7 8.869 5.344 -1.833 1.00 63.32 N ATOM 118 CA ARG A 7 9.063 6.599 -2.550 1.00 24.54 C ATOM 119 C ARG A 7 9.215 7.763 -1.575 1.00 64.03 C ATOM 120 O ARG A 7 10.157 8.549 -1.675 1.00 62.33 O ATOM 121 CB ARG A 7 7.888 6.859 -3.493 1.00 14.11 C ATOM 122 CG ARG A 7 8.265 6.809 -4.964 1.00 75.35 C ATOM 123 CD ARG A 7 8.439 5.377 -5.446 1.00 63.10 C ATOM 124 NE ARG A 7 7.833 5.163 -6.757 1.00 71.42 N ATOM 125 CZ ARG A 7 8.142 4.144 -7.552 1.00 50.23 C ATOM 126 NH1 ARG A 7 9.045 3.252 -7.171 1.00 21.40 N ATOM 127 NH2 ARG A 7 7.547 4.017 -8.731 1.00 53.03 N ATOM 0 H ARG A 7 8.080 4.788 -2.163 1.00 63.32 H new ATOM 0 HA ARG A 7 9.978 6.517 -3.136 1.00 24.54 H new ATOM 0 HB2 ARG A 7 7.109 6.121 -3.301 1.00 14.11 H new ATOM 0 HB3 ARG A 7 7.463 7.837 -3.269 1.00 14.11 H new ATOM 0 HG2 ARG A 7 7.493 7.302 -5.555 1.00 75.35 H new ATOM 0 HG3 ARG A 7 9.191 7.362 -5.123 1.00 75.35 H new ATOM 0 HD2 ARG A 7 9.501 5.137 -5.494 1.00 63.10 H new ATOM 0 HD3 ARG A 7 7.991 4.695 -4.724 1.00 63.10 H new ATOM 0 HE ARG A 7 7.134 5.832 -7.080 1.00 71.42 H new ATOM 0 HH11 ARG A 7 9.505 3.347 -6.265 1.00 21.40 H new ATOM 0 HH12 ARG A 7 9.280 2.471 -7.783 1.00 21.40 H new ATOM 0 HH21 ARG A 7 6.852 4.702 -9.028 1.00 53.03 H new ATOM 0 HH22 ARG A 7 7.785 3.235 -9.341 1.00 53.03 H new ATOM 141 N GLN A 8 8.282 7.867 -0.635 1.00 30.42 N ATOM 142 CA GLN A 8 8.312 8.936 0.356 1.00 22.33 C ATOM 143 C GLN A 8 9.666 8.992 1.055 1.00 24.35 C ATOM 144 O GLN A 8 10.084 10.044 1.539 1.00 42.13 O ATOM 145 CB GLN A 8 7.200 8.735 1.388 1.00 43.44 C ATOM 146 CG GLN A 8 7.491 7.628 2.388 1.00 75.13 C ATOM 147 CD GLN A 8 6.386 7.463 3.413 1.00 51.22 C ATOM 148 OE1 GLN A 8 5.335 8.098 3.318 1.00 43.32 O ATOM 149 NE2 GLN A 8 6.618 6.607 4.401 1.00 11.10 N ATOM 0 H GLN A 8 7.496 7.224 -0.539 1.00 30.42 H new ATOM 0 HA GLN A 8 8.151 9.882 -0.162 1.00 22.33 H new ATOM 0 HB2 GLN A 8 7.044 9.669 1.928 1.00 43.44 H new ATOM 0 HB3 GLN A 8 6.270 8.508 0.868 1.00 43.44 H new ATOM 0 HG2 GLN A 8 7.629 6.688 1.854 1.00 75.13 H new ATOM 0 HG3 GLN A 8 8.428 7.844 2.901 1.00 75.13 H new ATOM 0 HE21 GLN A 8 7.503 6.102 4.441 1.00 11.10 H new ATOM 0 HE22 GLN A 8 5.911 6.454 5.120 1.00 11.10 H new ATOM 158 N VAL A 9 10.348 7.852 1.106 1.00 24.22 N ATOM 159 CA VAL A 9 11.656 7.771 1.746 1.00 41.12 C ATOM 160 C VAL A 9 12.767 8.159 0.776 1.00 11.55 C ATOM 161 O VAL A 9 13.800 8.694 1.182 1.00 74.30 O ATOM 162 CB VAL A 9 11.931 6.354 2.284 1.00 43.42 C ATOM 163 CG1 VAL A 9 13.278 5.847 1.789 1.00 15.54 C ATOM 164 CG2 VAL A 9 11.873 6.342 3.804 1.00 61.41 C ATOM 0 H VAL A 9 10.016 6.972 0.712 1.00 24.22 H new ATOM 0 HA VAL A 9 11.644 8.472 2.580 1.00 41.12 H new ATOM 0 HB VAL A 9 11.158 5.684 1.908 1.00 43.42 H new ATOM 0 HG11 VAL A 9 13.455 4.845 2.179 1.00 15.54 H new ATOM 0 HG12 VAL A 9 13.278 5.817 0.699 1.00 15.54 H new ATOM 0 HG13 VAL A 9 14.067 6.515 2.134 1.00 15.54 H new ATOM 0 HG21 VAL A 9 12.069 5.333 4.168 1.00 61.41 H new ATOM 0 HG22 VAL A 9 12.624 7.024 4.202 1.00 61.41 H new ATOM 0 HG23 VAL A 9 10.884 6.660 4.133 1.00 61.41 H new ATOM 174 N ILE A 10 12.547 7.888 -0.506 1.00 4.04 N ATOM 175 CA ILE A 10 13.529 8.211 -1.533 1.00 64.32 C ATOM 176 C ILE A 10 13.796 9.711 -1.587 1.00 54.25 C ATOM 177 O ILE A 10 14.921 10.161 -1.368 1.00 74.34 O ATOM 178 CB ILE A 10 13.068 7.732 -2.923 1.00 25.15 C ATOM 179 CG1 ILE A 10 12.738 6.238 -2.888 1.00 4.33 C ATOM 180 CG2 ILE A 10 14.140 8.019 -3.964 1.00 53.10 C ATOM 181 CD1 ILE A 10 12.399 5.663 -4.245 1.00 31.32 C ATOM 0 H ILE A 10 11.698 7.446 -0.858 1.00 4.04 H new ATOM 0 HA ILE A 10 14.449 7.691 -1.265 1.00 64.32 H new ATOM 0 HB ILE A 10 12.166 8.278 -3.199 1.00 25.15 H new ATOM 0 HG12 ILE A 10 13.588 5.696 -2.475 1.00 4.33 H new ATOM 0 HG13 ILE A 10 11.898 6.075 -2.213 1.00 4.33 H new ATOM 0 HG21 ILE A 10 13.800 7.675 -4.941 1.00 53.10 H new ATOM 0 HG22 ILE A 10 14.331 9.091 -4.003 1.00 53.10 H new ATOM 0 HG23 ILE A 10 15.058 7.496 -3.695 1.00 53.10 H new ATOM 0 HD11 ILE A 10 12.176 4.601 -4.145 1.00 31.32 H new ATOM 0 HD12 ILE A 10 11.530 6.179 -4.652 1.00 31.32 H new ATOM 0 HD13 ILE A 10 13.247 5.794 -4.918 1.00 31.32 H new ATOM 193 N ARG A 11 12.753 10.481 -1.879 1.00 55.41 N ATOM 194 CA ARG A 11 12.873 11.932 -1.961 1.00 42.03 C ATOM 195 C ARG A 11 13.878 12.334 -3.037 1.00 72.23 C ATOM 196 O ARG A 11 14.379 13.458 -3.046 1.00 11.43 O ATOM 197 CB ARG A 11 13.300 12.507 -0.610 1.00 2.14 C ATOM 198 CG ARG A 11 12.319 12.216 0.514 1.00 73.53 C ATOM 199 CD ARG A 11 10.907 12.644 0.145 1.00 31.21 C ATOM 200 NE ARG A 11 10.851 14.042 -0.273 1.00 13.02 N ATOM 201 CZ ARG A 11 9.740 14.770 -0.255 1.00 52.20 C ATOM 202 NH1 ARG A 11 8.599 14.235 0.158 1.00 1.42 N ATOM 203 NH2 ARG A 11 9.769 16.036 -0.651 1.00 13.43 N ATOM 0 H ARG A 11 11.815 10.124 -2.063 1.00 55.41 H new ATOM 0 HA ARG A 11 11.897 12.338 -2.229 1.00 42.03 H new ATOM 0 HB2 ARG A 11 14.276 12.100 -0.344 1.00 2.14 H new ATOM 0 HB3 ARG A 11 13.420 13.586 -0.706 1.00 2.14 H new ATOM 0 HG2 ARG A 11 12.330 11.150 0.741 1.00 73.53 H new ATOM 0 HG3 ARG A 11 12.634 12.738 1.418 1.00 73.53 H new ATOM 0 HD2 ARG A 11 10.534 12.010 -0.659 1.00 31.21 H new ATOM 0 HD3 ARG A 11 10.248 12.495 1.000 1.00 31.21 H new ATOM 0 HE ARG A 11 11.712 14.484 -0.596 1.00 13.02 H new ATOM 0 HH11 ARG A 11 8.573 13.262 0.463 1.00 1.42 H new ATOM 0 HH12 ARG A 11 7.748 14.797 0.171 1.00 1.42 H new ATOM 0 HH21 ARG A 11 10.645 16.451 -0.970 1.00 13.43 H new ATOM 0 HH22 ARG A 11 8.916 16.594 -0.637 1.00 13.43 H new ATOM 217 N LYS A 12 14.168 11.407 -3.944 1.00 24.22 N ATOM 218 CA LYS A 12 15.112 11.663 -5.025 1.00 62.13 C ATOM 219 C LYS A 12 16.407 12.263 -4.487 1.00 21.23 C ATOM 220 O LYS A 12 17.475 11.661 -4.600 1.00 5.22 O ATOM 221 CB LYS A 12 14.492 12.606 -6.059 1.00 31.14 C ATOM 222 CG LYS A 12 14.293 11.968 -7.423 1.00 24.24 C ATOM 223 CD LYS A 12 12.972 11.221 -7.502 1.00 43.41 C ATOM 224 CE LYS A 12 13.036 10.080 -8.505 1.00 65.04 C ATOM 225 NZ LYS A 12 11.701 9.458 -8.725 1.00 1.35 N ATOM 0 H LYS A 12 13.762 10.471 -3.952 1.00 24.22 H new ATOM 0 HA LYS A 12 15.344 10.711 -5.503 1.00 62.13 H new ATOM 0 HB2 LYS A 12 13.529 12.956 -5.687 1.00 31.14 H new ATOM 0 HB3 LYS A 12 15.130 13.483 -6.167 1.00 31.14 H new ATOM 0 HG2 LYS A 12 14.323 12.738 -8.194 1.00 24.24 H new ATOM 0 HG3 LYS A 12 15.114 11.280 -7.627 1.00 24.24 H new ATOM 0 HD2 LYS A 12 12.716 10.828 -6.518 1.00 43.41 H new ATOM 0 HD3 LYS A 12 12.178 11.912 -7.786 1.00 43.41 H new ATOM 0 HE2 LYS A 12 13.424 10.452 -9.453 1.00 65.04 H new ATOM 0 HE3 LYS A 12 13.735 9.323 -8.149 1.00 65.04 H new ATOM 0 HZ1 LYS A 12 11.788 8.685 -9.415 1.00 1.35 H new ATOM 0 HZ2 LYS A 12 11.341 9.080 -7.825 1.00 1.35 H new ATOM 0 HZ3 LYS A 12 11.040 10.174 -9.089 1.00 1.35 H new