USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 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=-0.74) USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.0545 (180deg=-0.598) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 4.167 -1.224 -1.861 1.00 33.55 N ATOM 26 CA LEU A 2 5.486 -1.835 -1.981 1.00 21.03 C ATOM 27 C LEU A 2 6.448 -0.911 -2.721 1.00 23.25 C ATOM 28 O LEU A 2 7.626 -1.229 -2.888 1.00 32.31 O ATOM 29 CB LEU A 2 5.385 -3.175 -2.711 1.00 71.31 C ATOM 30 CG LEU A 2 5.030 -3.105 -4.197 1.00 0.12 C ATOM 31 CD1 LEU A 2 5.679 -4.252 -4.956 1.00 32.25 C ATOM 32 CD2 LEU A 2 3.520 -3.124 -4.386 1.00 22.31 C ATOM 0 HA LEU A 2 5.874 -2.004 -0.976 1.00 21.03 H new ATOM 0 HB2 LEU A 2 6.338 -3.694 -2.610 1.00 71.31 H new ATOM 0 HB3 LEU A 2 4.635 -3.785 -2.207 1.00 71.31 H new ATOM 0 HG LEU A 2 5.415 -2.168 -4.599 1.00 0.12 H new ATOM 0 HD11 LEU A 2 5.415 -4.185 -6.011 1.00 32.25 H new ATOM 0 HD12 LEU A 2 6.762 -4.193 -4.848 1.00 32.25 H new ATOM 0 HD13 LEU A 2 5.326 -5.201 -4.553 1.00 32.25 H new ATOM 0 HD21 LEU A 2 3.286 -3.074 -5.449 1.00 22.31 H new ATOM 0 HD22 LEU A 2 3.113 -4.045 -3.968 1.00 22.31 H new ATOM 0 HD23 LEU A 2 3.079 -2.268 -3.876 1.00 22.31 H new ATOM 44 N PHE A 3 5.940 0.235 -3.160 1.00 14.33 N ATOM 45 CA PHE A 3 6.754 1.207 -3.881 1.00 21.35 C ATOM 46 C PHE A 3 6.544 2.612 -3.324 1.00 62.03 C ATOM 47 O PHE A 3 7.504 3.317 -3.010 1.00 34.50 O ATOM 48 CB PHE A 3 6.416 1.181 -5.372 1.00 75.35 C ATOM 49 CG PHE A 3 6.994 -0.001 -6.098 1.00 14.31 C ATOM 50 CD1 PHE A 3 6.188 -0.812 -6.881 1.00 0.41 C ATOM 51 CD2 PHE A 3 8.343 -0.301 -5.996 1.00 55.41 C ATOM 52 CE1 PHE A 3 6.717 -1.899 -7.550 1.00 72.31 C ATOM 53 CE2 PHE A 3 8.877 -1.387 -6.663 1.00 50.43 C ATOM 54 CZ PHE A 3 8.063 -2.188 -7.440 1.00 50.32 C ATOM 0 H PHE A 3 4.968 0.514 -3.029 1.00 14.33 H new ATOM 0 HA PHE A 3 7.801 0.936 -3.749 1.00 21.35 H new ATOM 0 HB2 PHE A 3 5.332 1.176 -5.491 1.00 75.35 H new ATOM 0 HB3 PHE A 3 6.783 2.097 -5.835 1.00 75.35 H new ATOM 0 HD1 PHE A 3 5.134 -0.592 -6.969 1.00 0.41 H new ATOM 0 HD2 PHE A 3 8.984 0.321 -5.389 1.00 55.41 H new ATOM 0 HE1 PHE A 3 6.078 -2.522 -8.158 1.00 72.31 H new ATOM 0 HE2 PHE A 3 9.930 -1.609 -6.577 1.00 50.43 H new ATOM 0 HZ PHE A 3 8.478 -3.038 -7.960 1.00 50.32 H new ATOM 64 N ASP A 4 5.283 3.013 -3.206 1.00 61.42 N ATOM 65 CA ASP A 4 4.946 4.333 -2.688 1.00 13.23 C ATOM 66 C ASP A 4 5.537 4.538 -1.296 1.00 72.13 C ATOM 67 O ASP A 4 6.171 5.557 -1.023 1.00 13.41 O ATOM 68 CB ASP A 4 3.428 4.514 -2.642 1.00 53.12 C ATOM 69 CG ASP A 4 2.934 5.525 -3.659 1.00 4.15 C ATOM 70 OD1 ASP A 4 3.363 5.447 -4.829 1.00 54.33 O ATOM 71 OD2 ASP A 4 2.120 6.394 -3.283 1.00 74.34 O ATOM 0 H ASP A 4 4.477 2.442 -3.462 1.00 61.42 H new ATOM 0 HA ASP A 4 5.373 5.079 -3.358 1.00 13.23 H new ATOM 0 HB2 ASP A 4 2.945 3.554 -2.824 1.00 53.12 H new ATOM 0 HB3 ASP A 4 3.133 4.835 -1.643 1.00 53.12 H new ATOM 76 N LYS A 5 5.324 3.563 -0.419 1.00 61.44 N ATOM 77 CA LYS A 5 5.835 3.634 0.944 1.00 3.32 C ATOM 78 C LYS A 5 7.338 3.893 0.949 1.00 44.40 C ATOM 79 O LYS A 5 7.875 4.474 1.894 1.00 75.44 O ATOM 80 CB LYS A 5 5.528 2.336 1.695 1.00 44.33 C ATOM 81 CG LYS A 5 4.051 1.985 1.724 1.00 11.51 C ATOM 82 CD LYS A 5 3.227 3.095 2.356 1.00 73.05 C ATOM 83 CE LYS A 5 1.738 2.794 2.282 1.00 54.00 C ATOM 84 NZ LYS A 5 0.938 3.748 3.099 1.00 31.15 N ATOM 0 H LYS A 5 4.800 2.713 -0.629 1.00 61.44 H new ATOM 0 HA LYS A 5 5.339 4.464 1.448 1.00 3.32 H new ATOM 0 HB2 LYS A 5 6.078 1.518 1.230 1.00 44.33 H new ATOM 0 HB3 LYS A 5 5.892 2.423 2.719 1.00 44.33 H new ATOM 0 HG2 LYS A 5 3.699 1.802 0.709 1.00 11.51 H new ATOM 0 HG3 LYS A 5 3.907 1.060 2.282 1.00 11.51 H new ATOM 0 HD2 LYS A 5 3.523 3.221 3.398 1.00 73.05 H new ATOM 0 HD3 LYS A 5 3.435 4.037 1.849 1.00 73.05 H new ATOM 0 HE2 LYS A 5 1.409 2.841 1.244 1.00 54.00 H new ATOM 0 HE3 LYS A 5 1.555 1.777 2.629 1.00 54.00 H new ATOM 0 HZ1 LYS A 5 -0.071 3.509 3.022 1.00 31.15 H new ATOM 0 HZ2 LYS A 5 1.234 3.686 4.094 1.00 31.15 H new ATOM 0 HZ3 LYS A 5 1.092 4.716 2.752 1.00 31.15 H new ATOM 98 N ILE A 6 8.012 3.461 -0.112 1.00 10.33 N ATOM 99 CA ILE A 6 9.453 3.649 -0.230 1.00 14.41 C ATOM 100 C ILE A 6 9.780 4.975 -0.908 1.00 40.15 C ATOM 101 O ILE A 6 10.759 5.636 -0.562 1.00 43.12 O ATOM 102 CB ILE A 6 10.107 2.504 -1.024 1.00 74.44 C ATOM 103 CG1 ILE A 6 9.857 1.164 -0.328 1.00 65.03 C ATOM 104 CG2 ILE A 6 11.599 2.754 -1.184 1.00 53.22 C ATOM 105 CD1 ILE A 6 8.532 0.532 -0.691 1.00 31.02 C ATOM 0 H ILE A 6 7.583 2.979 -0.902 1.00 10.33 H new ATOM 0 HA ILE A 6 9.855 3.653 0.783 1.00 14.41 H new ATOM 0 HB ILE A 6 9.657 2.467 -2.016 1.00 74.44 H new ATOM 0 HG12 ILE A 6 10.661 0.475 -0.585 1.00 65.03 H new ATOM 0 HG13 ILE A 6 9.896 1.312 0.751 1.00 65.03 H new ATOM 0 HG21 ILE A 6 12.047 1.935 -1.748 1.00 53.22 H new ATOM 0 HG22 ILE A 6 11.756 3.691 -1.719 1.00 53.22 H new ATOM 0 HG23 ILE A 6 12.065 2.815 -0.201 1.00 53.22 H new ATOM 0 HD11 ILE A 6 8.423 -0.414 -0.161 1.00 31.02 H new ATOM 0 HD12 ILE A 6 7.720 1.202 -0.409 1.00 31.02 H new ATOM 0 HD13 ILE A 6 8.497 0.352 -1.765 1.00 31.02 H new ATOM 117 N ARG A 7 8.953 5.359 -1.875 1.00 70.35 N ATOM 118 CA ARG A 7 9.154 6.606 -2.603 1.00 1.35 C ATOM 119 C ARG A 7 9.366 7.770 -1.638 1.00 61.40 C ATOM 120 O ARG A 7 10.324 8.530 -1.770 1.00 42.43 O ATOM 121 CB ARG A 7 7.955 6.893 -3.508 1.00 72.31 C ATOM 122 CG ARG A 7 8.284 6.838 -4.991 1.00 23.52 C ATOM 123 CD ARG A 7 8.481 5.406 -5.465 1.00 54.00 C ATOM 124 NE ARG A 7 8.228 5.264 -6.896 1.00 52.14 N ATOM 125 CZ ARG A 7 9.104 5.606 -7.835 1.00 14.12 C ATOM 126 NH1 ARG A 7 10.283 6.107 -7.495 1.00 21.05 N ATOM 127 NH2 ARG A 7 8.800 5.447 -9.117 1.00 23.23 N ATOM 0 H ARG A 7 8.137 4.824 -2.172 1.00 70.35 H new ATOM 0 HA ARG A 7 10.047 6.498 -3.219 1.00 1.35 H new ATOM 0 HB2 ARG A 7 7.167 6.172 -3.292 1.00 72.31 H new ATOM 0 HB3 ARG A 7 7.558 7.880 -3.269 1.00 72.31 H new ATOM 0 HG2 ARG A 7 7.480 7.304 -5.561 1.00 23.52 H new ATOM 0 HG3 ARG A 7 9.188 7.415 -5.186 1.00 23.52 H new ATOM 0 HD2 ARG A 7 9.500 5.088 -5.244 1.00 54.00 H new ATOM 0 HD3 ARG A 7 7.813 4.746 -4.911 1.00 54.00 H new ATOM 0 HE ARG A 7 7.330 4.881 -7.191 1.00 52.14 H new ATOM 0 HH11 ARG A 7 10.520 6.231 -6.511 1.00 21.05 H new ATOM 0 HH12 ARG A 7 10.954 6.369 -8.218 1.00 21.05 H new ATOM 0 HH21 ARG A 7 7.893 5.062 -9.382 1.00 23.23 H new ATOM 0 HH22 ARG A 7 9.473 5.710 -9.837 1.00 23.23 H new ATOM 141 N GLN A 8 8.465 7.900 -0.670 1.00 2.34 N ATOM 142 CA GLN A 8 8.553 8.971 0.316 1.00 45.43 C ATOM 143 C GLN A 8 9.929 8.993 0.975 1.00 73.13 C ATOM 144 O GLN A 8 10.392 10.037 1.435 1.00 71.51 O ATOM 145 CB GLN A 8 7.467 8.805 1.380 1.00 64.11 C ATOM 146 CG GLN A 8 7.761 7.699 2.381 1.00 71.02 C ATOM 147 CD GLN A 8 6.687 7.573 3.443 1.00 12.32 C ATOM 148 OE1 GLN A 8 5.568 8.058 3.272 1.00 50.22 O ATOM 149 NE2 GLN A 8 7.022 6.920 4.549 1.00 34.55 N ATOM 0 H GLN A 8 7.666 7.278 -0.547 1.00 2.34 H new ATOM 0 HA GLN A 8 8.403 9.919 -0.201 1.00 45.43 H new ATOM 0 HB2 GLN A 8 7.348 9.747 1.916 1.00 64.11 H new ATOM 0 HB3 GLN A 8 6.517 8.596 0.888 1.00 64.11 H new ATOM 0 HG2 GLN A 8 7.856 6.751 1.852 1.00 71.02 H new ATOM 0 HG3 GLN A 8 8.720 7.894 2.861 1.00 71.02 H new ATOM 0 HE21 GLN A 8 7.961 6.534 4.649 1.00 34.55 H new ATOM 0 HE22 GLN A 8 6.341 6.804 5.299 1.00 34.55 H new ATOM 158 N VAL A 9 10.577 7.833 1.017 1.00 3.32 N ATOM 159 CA VAL A 9 11.900 7.719 1.619 1.00 22.14 C ATOM 160 C VAL A 9 12.989 8.131 0.636 1.00 44.44 C ATOM 161 O VAL A 9 14.031 8.656 1.031 1.00 13.11 O ATOM 162 CB VAL A 9 12.176 6.282 2.100 1.00 34.14 C ATOM 163 CG1 VAL A 9 13.507 5.784 1.560 1.00 62.42 C ATOM 164 CG2 VAL A 9 12.149 6.215 3.620 1.00 60.21 C ATOM 0 H VAL A 9 10.207 6.960 0.642 1.00 3.32 H new ATOM 0 HA VAL A 9 11.916 8.391 2.477 1.00 22.14 H new ATOM 0 HB VAL A 9 11.390 5.632 1.716 1.00 34.14 H new ATOM 0 HG11 VAL A 9 13.684 4.767 1.911 1.00 62.42 H new ATOM 0 HG12 VAL A 9 13.484 5.793 0.470 1.00 62.42 H new ATOM 0 HG13 VAL A 9 14.308 6.434 1.911 1.00 62.42 H new ATOM 0 HG21 VAL A 9 12.346 5.193 3.943 1.00 60.21 H new ATOM 0 HG22 VAL A 9 12.913 6.877 4.027 1.00 60.21 H new ATOM 0 HG23 VAL A 9 11.169 6.527 3.981 1.00 60.21 H new ATOM 174 N ILE A 10 12.742 7.891 -0.648 1.00 13.14 N ATOM 175 CA ILE A 10 13.701 8.239 -1.688 1.00 51.24 C ATOM 176 C ILE A 10 13.955 9.743 -1.722 1.00 35.53 C ATOM 177 O ILE A 10 15.091 10.194 -1.581 1.00 63.24 O ATOM 178 CB ILE A 10 13.216 7.781 -3.077 1.00 24.14 C ATOM 179 CG1 ILE A 10 12.807 6.307 -3.037 1.00 50.10 C ATOM 180 CG2 ILE A 10 14.302 8.007 -4.118 1.00 23.22 C ATOM 181 CD1 ILE A 10 12.425 5.750 -4.390 1.00 70.53 C ATOM 0 H ILE A 10 11.886 7.457 -0.992 1.00 13.14 H new ATOM 0 HA ILE A 10 14.629 7.721 -1.446 1.00 51.24 H new ATOM 0 HB ILE A 10 12.344 8.373 -3.355 1.00 24.14 H new ATOM 0 HG12 ILE A 10 13.631 5.720 -2.631 1.00 50.10 H new ATOM 0 HG13 ILE A 10 11.966 6.190 -2.354 1.00 50.10 H new ATOM 0 HG21 ILE A 10 13.945 7.679 -5.094 1.00 23.22 H new ATOM 0 HG22 ILE A 10 14.550 9.068 -4.160 1.00 23.22 H new ATOM 0 HG23 ILE A 10 15.191 7.437 -3.846 1.00 23.22 H new ATOM 0 HD11 ILE A 10 12.147 4.701 -4.286 1.00 70.53 H new ATOM 0 HD12 ILE A 10 11.581 6.312 -4.790 1.00 70.53 H new ATOM 0 HD13 ILE A 10 13.272 5.835 -5.071 1.00 70.53 H new ATOM 193 N ARG A 11 12.888 10.513 -1.907 1.00 14.15 N ATOM 194 CA ARG A 11 12.994 11.966 -1.957 1.00 43.25 C ATOM 195 C ARG A 11 13.915 12.404 -3.092 1.00 43.34 C ATOM 196 O ARG A 11 14.587 13.432 -3.000 1.00 54.34 O ATOM 197 CB ARG A 11 13.516 12.508 -0.625 1.00 71.42 C ATOM 198 CG ARG A 11 12.629 12.164 0.561 1.00 42.53 C ATOM 199 CD ARG A 11 11.189 12.590 0.321 1.00 60.41 C ATOM 200 NE ARG A 11 11.084 14.010 -0.004 1.00 64.43 N ATOM 201 CZ ARG A 11 9.965 14.713 0.127 1.00 4.13 C ATOM 202 NH1 ARG A 11 8.861 14.131 0.575 1.00 5.45 N ATOM 203 NH2 ARG A 11 9.949 16.002 -0.189 1.00 62.44 N ATOM 0 H ARG A 11 11.940 10.155 -2.025 1.00 14.15 H new ATOM 0 HA ARG A 11 11.999 12.372 -2.141 1.00 43.25 H new ATOM 0 HB2 ARG A 11 14.516 12.111 -0.448 1.00 71.42 H new ATOM 0 HB3 ARG A 11 13.611 13.592 -0.695 1.00 71.42 H new ATOM 0 HG2 ARG A 11 12.666 11.090 0.745 1.00 42.53 H new ATOM 0 HG3 ARG A 11 13.010 12.655 1.457 1.00 42.53 H new ATOM 0 HD2 ARG A 11 10.768 12.000 -0.493 1.00 60.41 H new ATOM 0 HD3 ARG A 11 10.595 12.377 1.210 1.00 60.41 H new ATOM 0 HE ARG A 11 11.916 14.488 -0.351 1.00 64.43 H new ATOM 0 HH11 ARG A 11 8.870 13.141 0.820 1.00 5.45 H new ATOM 0 HH12 ARG A 11 8.003 14.673 0.675 1.00 5.45 H new ATOM 0 HH21 ARG A 11 10.797 16.453 -0.533 1.00 62.44 H new ATOM 0 HH22 ARG A 11 9.089 16.541 -0.088 1.00 62.44 H new ATOM 217 N LYS A 12 13.943 11.617 -4.162 1.00 53.25 N ATOM 218 CA LYS A 12 14.780 11.923 -5.316 1.00 61.44 C ATOM 219 C LYS A 12 14.551 13.354 -5.791 1.00 70.13 C ATOM 220 O LYS A 12 14.952 13.724 -6.895 1.00 72.32 O ATOM 221 CB LYS A 12 14.490 10.943 -6.456 1.00 44.32 C ATOM 222 CG LYS A 12 13.073 11.038 -6.994 1.00 43.44 C ATOM 223 CD LYS A 12 12.135 10.093 -6.264 1.00 14.14 C ATOM 224 CE LYS A 12 10.892 9.793 -7.088 1.00 44.14 C ATOM 225 NZ LYS A 12 11.209 8.972 -8.289 1.00 61.45 N ATOM 0 H LYS A 12 13.395 10.762 -4.254 1.00 53.25 H new ATOM 0 HA LYS A 12 15.822 11.822 -5.014 1.00 61.44 H new ATOM 0 HB2 LYS A 12 15.192 11.127 -7.270 1.00 44.32 H new ATOM 0 HB3 LYS A 12 14.669 9.927 -6.105 1.00 44.32 H new ATOM 0 HG2 LYS A 12 12.712 12.061 -6.892 1.00 43.44 H new ATOM 0 HG3 LYS A 12 13.071 10.804 -8.059 1.00 43.44 H new ATOM 0 HD2 LYS A 12 12.657 9.163 -6.039 1.00 14.14 H new ATOM 0 HD3 LYS A 12 11.843 10.533 -5.311 1.00 14.14 H new ATOM 0 HE2 LYS A 12 10.165 9.267 -6.470 1.00 44.14 H new ATOM 0 HE3 LYS A 12 10.428 10.729 -7.400 1.00 44.14 H new ATOM 0 HZ1 LYS A 12 10.346 8.495 -8.621 1.00 61.45 H new ATOM 0 HZ2 LYS A 12 11.577 9.587 -9.043 1.00 61.45 H new ATOM 0 HZ3 LYS A 12 11.926 8.260 -8.043 1.00 61.45 H new