USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 11 GLN : amide:sc= -0.0302 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -5.551 0.913 12.982 1.00 0.00 N ATOM 8 CA CYS A 2 -4.850 1.699 11.925 1.00 0.00 C ATOM 9 C CYS A 2 -4.426 0.792 10.761 1.00 0.00 C ATOM 10 O CYS A 2 -3.275 0.422 10.633 1.00 0.00 O ATOM 11 CB CYS A 2 -3.625 2.323 12.616 1.00 0.00 C ATOM 12 SG CYS A 2 -2.580 1.037 13.349 1.00 0.00 S ATOM 0 HA CYS A 2 -5.497 2.464 11.496 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.048 2.900 11.893 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.952 3.018 13.390 1.00 0.00 H new ATOM 17 N ARG A 3 -5.352 0.436 9.908 1.00 0.00 N ATOM 18 CA ARG A 3 -5.011 -0.442 8.747 1.00 0.00 C ATOM 19 C ARG A 3 -4.762 0.407 7.495 1.00 0.00 C ATOM 20 O ARG A 3 -4.942 -0.045 6.382 1.00 0.00 O ATOM 21 CB ARG A 3 -6.240 -1.335 8.551 1.00 0.00 C ATOM 22 CG ARG A 3 -6.116 -2.589 9.424 1.00 0.00 C ATOM 23 CD ARG A 3 -7.261 -2.632 10.441 1.00 0.00 C ATOM 24 NE ARG A 3 -8.495 -2.799 9.623 1.00 0.00 N ATOM 25 CZ ARG A 3 -9.619 -2.269 10.021 1.00 0.00 C ATOM 26 NH1 ARG A 3 -9.665 -1.005 10.344 1.00 0.00 N ATOM 27 NH2 ARG A 3 -10.697 -3.000 10.096 1.00 0.00 N ATOM 0 H ARG A 3 -6.331 0.716 9.965 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.106 -1.024 8.922 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.145 -0.787 8.813 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.331 -1.618 7.502 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.140 -3.482 8.799 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.157 -2.588 9.943 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.137 -3.458 11.141 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.299 -1.717 11.031 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.461 -3.328 8.751 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.823 -0.433 10.285 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.543 -0.590 10.655 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.662 -3.988 9.843 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.575 -2.584 10.407 1.00 0.00 H new ATOM 41 N TRP A 4 -4.352 1.636 7.671 1.00 0.00 N ATOM 42 CA TRP A 4 -4.086 2.524 6.493 1.00 0.00 C ATOM 43 C TRP A 4 -2.607 2.932 6.462 1.00 0.00 C ATOM 44 O TRP A 4 -2.038 3.313 7.467 1.00 0.00 O ATOM 45 CB TRP A 4 -4.971 3.748 6.717 1.00 0.00 C ATOM 46 CG TRP A 4 -6.267 3.571 6.008 1.00 0.00 C ATOM 47 CD1 TRP A 4 -7.015 2.440 6.004 1.00 0.00 C ATOM 48 CD2 TRP A 4 -6.982 4.540 5.200 1.00 0.00 C ATOM 49 NE1 TRP A 4 -8.145 2.662 5.239 1.00 0.00 N ATOM 50 CE2 TRP A 4 -8.169 3.942 4.725 1.00 0.00 C ATOM 51 CE3 TRP A 4 -6.716 5.872 4.837 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -9.065 4.639 3.919 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -7.614 6.578 4.024 1.00 0.00 C ATOM 54 CH2 TRP A 4 -8.787 5.962 3.568 1.00 0.00 C ATOM 0 H TRP A 4 -4.189 2.067 8.581 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.301 2.030 5.545 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -5.146 3.891 7.783 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.467 4.644 6.354 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.769 1.520 6.513 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.872 1.965 5.075 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.815 6.354 5.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -9.967 4.161 3.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.401 7.600 3.748 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.477 6.511 2.944 1.00 0.00 H new ATOM 65 N LEU A 5 -1.982 2.852 5.317 1.00 0.00 N ATOM 66 CA LEU A 5 -0.543 3.238 5.218 1.00 0.00 C ATOM 67 C LEU A 5 -0.385 4.500 4.361 1.00 0.00 C ATOM 68 O LEU A 5 0.218 4.473 3.306 1.00 0.00 O ATOM 69 CB LEU A 5 0.149 2.038 4.560 1.00 0.00 C ATOM 70 CG LEU A 5 -0.482 1.752 3.193 1.00 0.00 C ATOM 71 CD1 LEU A 5 0.612 1.377 2.191 1.00 0.00 C ATOM 72 CD2 LEU A 5 -1.472 0.591 3.318 1.00 0.00 C ATOM 0 H LEU A 5 -2.406 2.536 4.445 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.110 3.468 6.192 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.213 2.241 4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.061 1.161 5.201 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.005 2.643 2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.161 1.174 1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.319 2.202 2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.136 0.488 2.541 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.920 0.389 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.948 -0.298 3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.254 0.855 4.030 1.00 0.00 H new ATOM 84 N ARG A 6 -0.918 5.608 4.809 1.00 0.00 N ATOM 85 CA ARG A 6 -0.802 6.870 4.015 1.00 0.00 C ATOM 86 C ARG A 6 0.666 7.279 3.902 1.00 0.00 C ATOM 87 O ARG A 6 1.097 7.807 2.897 1.00 0.00 O ATOM 88 CB ARG A 6 -1.578 7.919 4.818 1.00 0.00 C ATOM 89 CG ARG A 6 -3.065 7.837 4.468 1.00 0.00 C ATOM 90 CD ARG A 6 -3.875 8.646 5.485 1.00 0.00 C ATOM 91 NE ARG A 6 -3.884 10.036 4.952 1.00 0.00 N ATOM 92 CZ ARG A 6 -2.967 10.884 5.327 1.00 0.00 C ATOM 93 NH1 ARG A 6 -3.018 11.415 6.519 1.00 0.00 N ATOM 94 NH2 ARG A 6 -1.999 11.202 4.512 1.00 0.00 N ATOM 0 H ARG A 6 -1.428 5.694 5.688 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.191 6.758 3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.436 7.753 5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.197 8.916 4.597 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.235 8.223 3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.393 6.798 4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.888 8.255 5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.419 8.606 6.474 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.607 10.325 4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.775 11.166 7.156 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.301 12.078 6.813 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.959 10.787 3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.282 11.865 4.806 1.00 0.00 H new ATOM 108 N GLY A 7 1.442 7.020 4.920 1.00 0.00 N ATOM 109 CA GLY A 7 2.894 7.378 4.873 1.00 0.00 C ATOM 110 C GLY A 7 3.729 6.099 4.701 1.00 0.00 C ATOM 111 O GLY A 7 4.815 5.981 5.235 1.00 0.00 O ATOM 0 H GLY A 7 1.135 6.575 5.785 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.084 8.064 4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.183 7.894 5.789 1.00 0.00 H new ATOM 115 N ASP A 8 3.225 5.147 3.953 1.00 0.00 N ATOM 116 CA ASP A 8 3.964 3.862 3.727 1.00 0.00 C ATOM 117 C ASP A 8 4.110 3.083 5.041 1.00 0.00 C ATOM 118 O ASP A 8 3.458 2.078 5.247 1.00 0.00 O ATOM 119 CB ASP A 8 5.341 4.250 3.168 1.00 0.00 C ATOM 120 CG ASP A 8 5.640 3.422 1.911 1.00 0.00 C ATOM 121 OD1 ASP A 8 5.358 2.235 1.923 1.00 0.00 O ATOM 122 OD2 ASP A 8 6.151 3.990 0.958 1.00 0.00 O ATOM 0 H ASP A 8 2.322 5.206 3.483 1.00 0.00 H new ATOM 0 HA ASP A 8 3.427 3.214 3.035 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.361 5.313 2.928 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.111 4.079 3.920 1.00 0.00 H new ATOM 127 N TRP A 9 4.959 3.534 5.927 1.00 0.00 N ATOM 128 CA TRP A 9 5.148 2.816 7.228 1.00 0.00 C ATOM 129 C TRP A 9 4.581 3.648 8.385 1.00 0.00 C ATOM 130 O TRP A 9 5.036 4.744 8.652 1.00 0.00 O ATOM 131 CB TRP A 9 6.654 2.655 7.371 1.00 0.00 C ATOM 132 CG TRP A 9 6.995 1.216 7.148 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.268 0.313 8.117 1.00 0.00 C ATOM 134 CD2 TRP A 9 7.064 0.490 5.888 1.00 0.00 C ATOM 135 NE1 TRP A 9 7.536 -0.908 7.531 1.00 0.00 N ATOM 136 CE2 TRP A 9 7.423 -0.851 6.157 1.00 0.00 C ATOM 137 CE3 TRP A 9 6.867 0.869 4.553 1.00 0.00 C ATOM 138 CZ2 TRP A 9 7.579 -1.787 5.132 1.00 0.00 C ATOM 139 CZ3 TRP A 9 7.019 -0.066 3.517 1.00 0.00 C ATOM 140 CH2 TRP A 9 7.377 -1.391 3.805 1.00 0.00 C ATOM 0 H TRP A 9 5.532 4.370 5.808 1.00 0.00 H new ATOM 0 HA TRP A 9 4.631 1.857 7.249 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.174 3.285 6.649 1.00 0.00 H new ATOM 0 HB3 TRP A 9 6.978 2.973 8.362 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.275 0.514 9.178 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.787 -1.749 8.050 1.00 0.00 H new ATOM 0 HE3 TRP A 9 6.596 1.888 4.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.853 -2.806 5.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.859 0.237 2.493 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.497 -2.105 3.004 1.00 0.00 H new ATOM 151 N ARG A 10 3.595 3.136 9.076 1.00 0.00 N ATOM 152 CA ARG A 10 3.002 3.893 10.224 1.00 0.00 C ATOM 153 C ARG A 10 3.434 3.269 11.558 1.00 0.00 C ATOM 154 O ARG A 10 3.489 2.061 11.700 1.00 0.00 O ATOM 155 CB ARG A 10 1.490 3.785 10.029 1.00 0.00 C ATOM 156 CG ARG A 10 0.862 5.180 10.110 1.00 0.00 C ATOM 157 CD ARG A 10 -0.551 5.073 10.686 1.00 0.00 C ATOM 158 NE ARG A 10 -0.363 5.070 12.163 1.00 0.00 N ATOM 159 CZ ARG A 10 -1.008 5.929 12.906 1.00 0.00 C ATOM 160 NH1 ARG A 10 -2.306 5.855 13.010 1.00 0.00 N ATOM 161 NH2 ARG A 10 -0.353 6.862 13.542 1.00 0.00 N ATOM 0 H ARG A 10 3.173 2.225 8.896 1.00 0.00 H new ATOM 0 HA ARG A 10 3.332 4.932 10.250 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.269 3.331 9.063 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.060 3.136 10.792 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.473 5.829 10.737 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.829 5.633 9.119 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.172 5.911 10.368 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.047 4.163 10.349 1.00 0.00 H new ATOM 0 HE ARG A 10 0.270 4.397 12.595 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.817 5.127 12.511 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.810 6.526 13.590 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.662 6.920 13.459 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.856 7.533 14.122 1.00 0.00 H new ATOM 175 N GLN A 11 3.740 4.082 12.536 1.00 0.00 N ATOM 176 CA GLN A 11 4.166 3.540 13.862 1.00 0.00 C ATOM 177 C GLN A 11 2.947 3.151 14.716 1.00 0.00 C ATOM 178 O GLN A 11 2.608 3.820 15.674 1.00 0.00 O ATOM 179 CB GLN A 11 4.951 4.684 14.517 1.00 0.00 C ATOM 180 CG GLN A 11 4.046 5.909 14.707 1.00 0.00 C ATOM 181 CD GLN A 11 4.783 7.174 14.258 1.00 0.00 C ATOM 182 OE1 GLN A 11 5.400 7.849 15.058 1.00 0.00 O ATOM 183 NE2 GLN A 11 4.740 7.531 13.002 1.00 0.00 N ATOM 0 H GLN A 11 3.713 5.100 12.474 1.00 0.00 H new ATOM 0 HA GLN A 11 4.765 2.635 13.762 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.343 4.360 15.481 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.807 4.948 13.897 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.129 5.788 14.131 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.755 5.999 15.754 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.223 6.966 12.329 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.224 8.375 12.695 1.00 0.00 H new ATOM 192 N CYS A 12 2.299 2.063 14.388 1.00 0.00 N ATOM 193 CA CYS A 12 1.117 1.619 15.188 1.00 0.00 C ATOM 194 C CYS A 12 1.576 0.831 16.420 1.00 0.00 C ATOM 195 O CYS A 12 1.837 -0.353 16.340 1.00 0.00 O ATOM 196 CB CYS A 12 0.308 0.724 14.247 1.00 0.00 C ATOM 197 SG CYS A 12 -0.698 1.755 13.147 1.00 0.00 S ATOM 0 H CYS A 12 2.537 1.462 13.599 1.00 0.00 H new ATOM 0 HA CYS A 12 0.528 2.461 15.552 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.978 0.095 13.661 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.332 0.057 14.824 1.00 0.00 H new