USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -166:sc= -0.303 (180deg=-1.54!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.104 -3.008 -0.684 1.00 0.00 N ATOM 2 CA GLY A 1 1.864 -2.899 0.549 1.00 0.00 C ATOM 3 C GLY A 1 1.060 -3.302 1.772 1.00 0.00 C ATOM 4 O GLY A 1 -0.090 -3.724 1.650 1.00 0.00 O ATOM 0 H3 GLY A 1 1.751 -2.954 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.752 -3.527 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.209 -1.872 0.669 1.00 0.00 H new ATOM 8 N PRO A 2 1.646 -3.184 2.977 1.00 0.00 N ATOM 9 CA PRO A 2 0.968 -3.546 4.222 1.00 0.00 C ATOM 10 C PRO A 2 -0.072 -2.504 4.650 1.00 0.00 C ATOM 11 O PRO A 2 -1.233 -2.588 4.255 1.00 0.00 O ATOM 12 CB PRO A 2 2.114 -3.644 5.231 1.00 0.00 C ATOM 13 CG PRO A 2 3.170 -2.726 4.711 1.00 0.00 C ATOM 14 CD PRO A 2 3.018 -2.693 3.212 1.00 0.00 C ATOM 0 HA PRO A 2 0.397 -4.469 4.128 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.788 -3.346 6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.484 -4.666 5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.056 -1.728 5.133 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.162 -3.080 4.991 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.153 -1.685 2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.757 -3.327 2.723 1.00 0.00 H new ATOM 22 N LYS A 3 0.338 -1.527 5.457 1.00 0.00 N ATOM 23 CA LYS A 3 -0.577 -0.489 5.920 1.00 0.00 C ATOM 24 C LYS A 3 -0.582 0.705 4.969 1.00 0.00 C ATOM 25 O LYS A 3 0.158 1.668 5.168 1.00 0.00 O ATOM 26 CB LYS A 3 -0.192 -0.032 7.328 1.00 0.00 C ATOM 27 CG LYS A 3 -1.383 0.367 8.184 1.00 0.00 C ATOM 28 CD LYS A 3 -1.048 0.309 9.665 1.00 0.00 C ATOM 29 CE LYS A 3 -0.627 1.670 10.194 1.00 0.00 C ATOM 30 NZ LYS A 3 0.336 1.553 11.323 1.00 0.00 N ATOM 0 H LYS A 3 1.293 -1.434 5.802 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.581 -0.913 5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.350 -0.835 7.826 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.491 0.814 7.253 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.700 1.376 7.921 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.222 -0.296 7.973 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.915 -0.047 10.222 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.246 -0.411 9.830 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.174 2.248 9.389 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.508 2.220 10.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.598 2.503 11.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.105 1.023 12.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.188 1.051 11.002 1.00 0.00 H new ATOM 44 N GLY A 4 -1.419 0.639 3.938 1.00 0.00 N ATOM 45 CA GLY A 4 -1.498 1.727 2.981 1.00 0.00 C ATOM 46 C GLY A 4 -2.926 2.062 2.595 1.00 0.00 C ATOM 47 O GLY A 4 -3.615 2.792 3.308 1.00 0.00 O ATOM 0 H GLY A 4 -2.042 -0.146 3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.022 2.612 3.403 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.937 1.460 2.086 1.00 0.00 H new ATOM 51 N ASP A 5 -3.368 1.528 1.463 1.00 0.00 N ATOM 52 CA ASP A 5 -4.721 1.770 0.975 1.00 0.00 C ATOM 53 C ASP A 5 -5.032 0.874 -0.220 1.00 0.00 C ATOM 54 O ASP A 5 -6.149 0.376 -0.363 1.00 0.00 O ATOM 55 CB ASP A 5 -4.890 3.241 0.587 1.00 0.00 C ATOM 56 CG ASP A 5 -5.737 4.009 1.583 1.00 0.00 C ATOM 57 OD1 ASP A 5 -6.214 5.109 1.233 1.00 0.00 O ATOM 58 OD2 ASP A 5 -5.925 3.510 2.713 1.00 0.00 O ATOM 0 H ASP A 5 -2.807 0.922 0.864 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.421 1.533 1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.908 3.709 0.512 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.349 3.303 -0.400 1.00 0.00 H new ATOM 63 N PHE A 6 -4.033 0.669 -1.071 1.00 0.00 N ATOM 64 CA PHE A 6 -4.191 -0.171 -2.253 1.00 0.00 C ATOM 65 C PHE A 6 -3.486 -1.511 -2.053 1.00 0.00 C ATOM 66 O PHE A 6 -2.274 -1.615 -2.243 1.00 0.00 O ATOM 67 CB PHE A 6 -3.629 0.536 -3.488 1.00 0.00 C ATOM 68 CG PHE A 6 -4.194 1.912 -3.702 1.00 0.00 C ATOM 69 CD1 PHE A 6 -3.369 2.964 -4.064 1.00 0.00 C ATOM 70 CD2 PHE A 6 -5.550 2.152 -3.542 1.00 0.00 C ATOM 71 CE1 PHE A 6 -3.884 4.231 -4.263 1.00 0.00 C ATOM 72 CE2 PHE A 6 -6.071 3.417 -3.739 1.00 0.00 C ATOM 73 CZ PHE A 6 -5.237 4.457 -4.100 1.00 0.00 C ATOM 0 H PHE A 6 -3.103 1.074 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.255 -0.353 -2.405 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.545 0.608 -3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.833 -0.073 -4.369 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.311 2.792 -4.192 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.206 1.342 -3.260 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.230 5.043 -4.545 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.129 3.592 -3.611 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.642 5.446 -4.255 1.00 0.00 H new ATOM 83 N PRO A 7 -4.237 -2.557 -1.657 1.00 0.00 N ATOM 84 CA PRO A 7 -3.681 -3.892 -1.421 1.00 0.00 C ATOM 85 C PRO A 7 -2.646 -4.299 -2.466 1.00 0.00 C ATOM 86 O PRO A 7 -2.979 -4.530 -3.628 1.00 0.00 O ATOM 87 CB PRO A 7 -4.912 -4.788 -1.509 1.00 0.00 C ATOM 88 CG PRO A 7 -6.029 -3.936 -1.010 1.00 0.00 C ATOM 89 CD PRO A 7 -5.691 -2.518 -1.400 1.00 0.00 C ATOM 0 HA PRO A 7 -3.147 -3.952 -0.472 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.091 -5.118 -2.532 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.795 -5.685 -0.901 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.978 -4.244 -1.449 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.134 -4.027 0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.245 -2.204 -2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.937 -1.815 -0.604 1.00 0.00 H new ATOM 97 N ASP A 8 -1.388 -4.387 -2.041 1.00 0.00 N ATOM 98 CA ASP A 8 -0.303 -4.768 -2.938 1.00 0.00 C ATOM 99 C ASP A 8 0.324 -6.091 -2.502 1.00 0.00 C ATOM 100 O ASP A 8 0.535 -6.987 -3.319 1.00 0.00 O ATOM 101 CB ASP A 8 0.758 -3.662 -2.993 1.00 0.00 C ATOM 102 CG ASP A 8 1.630 -3.606 -1.749 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.762 -4.089 -1.752 1.00 0.00 O ATOM 0 H ASP A 8 -1.096 -4.200 -1.082 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.717 -4.902 -3.937 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.392 -3.818 -3.866 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.264 -2.700 -3.126 1.00 0.00 H new ATOM 108 N VAL A 9 0.615 -6.206 -1.210 1.00 0.00 N ATOM 109 CA VAL A 9 1.213 -7.420 -0.664 1.00 0.00 C ATOM 110 C VAL A 9 0.904 -7.556 0.825 1.00 0.00 C ATOM 111 O VAL A 9 1.768 -7.927 1.620 1.00 0.00 O ATOM 112 CB VAL A 9 2.742 -7.440 -0.868 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.323 -8.777 -0.432 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.096 -7.150 -2.318 1.00 0.00 C ATOM 0 H VAL A 9 0.446 -5.473 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 9 0.777 -8.260 -1.204 1.00 0.00 H new ATOM 0 HB VAL A 9 3.179 -6.657 -0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.402 -8.771 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.106 -8.941 0.623 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.878 -9.577 -1.023 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.179 -7.169 -2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.646 -7.906 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.717 -6.166 -2.595 1.00 0.00 H new ATOM 124 N GLY A 10 -0.336 -7.253 1.196 1.00 0.00 N ATOM 125 CA GLY A 10 -0.737 -7.347 2.587 1.00 0.00 C ATOM 126 C GLY A 10 -2.099 -6.731 2.842 1.00 0.00 C ATOM 127 O GLY A 10 -3.105 -7.438 2.902 1.00 0.00 O ATOM 0 H GLY A 10 -1.070 -6.944 0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.754 -8.395 2.887 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.006 -6.849 3.210 1.00 0.00 H new ATOM 131 N ASP A 11 -2.131 -5.411 2.993 1.00 0.00 N ATOM 132 CA ASP A 11 -3.380 -4.701 3.243 1.00 0.00 C ATOM 133 C ASP A 11 -3.550 -3.538 2.270 1.00 0.00 C ATOM 134 O ASP A 11 -4.624 -3.344 1.701 1.00 0.00 O ATOM 135 CB ASP A 11 -3.418 -4.189 4.686 1.00 0.00 C ATOM 136 CG ASP A 11 -4.568 -4.779 5.478 1.00 0.00 C ATOM 137 OD1 ASP A 11 -4.311 -5.371 6.547 1.00 0.00 O ATOM 138 OD2 ASP A 11 -5.726 -4.650 5.029 1.00 0.00 O ATOM 0 H ASP A 11 -1.307 -4.812 2.947 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.204 -5.398 3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.477 -4.433 5.180 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.503 -3.102 4.681 1.00 0.00 H new ATOM 143 N GLY A 12 -2.483 -2.768 2.083 1.00 0.00 N ATOM 144 CA GLY A 12 -2.535 -1.635 1.180 1.00 0.00 C ATOM 145 C GLY A 12 -1.198 -0.932 1.046 1.00 0.00 C ATOM 146 O GLY A 12 -0.368 -0.985 1.954 1.00 0.00 O ATOM 0 H GLY A 12 -1.583 -2.909 2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.863 -1.974 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.280 -0.925 1.537 1.00 0.00 H new ATOM 150 N ARG A 13 -0.990 -0.271 -0.089 1.00 0.00 N ATOM 151 CA ARG A 13 0.255 0.446 -0.340 1.00 0.00 C ATOM 152 C ARG A 13 0.072 1.948 -0.141 1.00 0.00 C ATOM 153 O ARG A 13 -1.040 2.424 0.088 1.00 0.00 O ATOM 154 CB ARG A 13 0.751 0.165 -1.761 1.00 0.00 C ATOM 155 CG ARG A 13 2.236 -0.152 -1.834 1.00 0.00 C ATOM 156 CD ARG A 13 2.888 0.495 -3.046 1.00 0.00 C ATOM 157 NE ARG A 13 3.201 -0.482 -4.086 1.00 0.00 N ATOM 158 CZ ARG A 13 4.270 -1.276 -4.060 1.00 0.00 C ATOM 159 NH1 ARG A 13 5.126 -1.216 -3.047 1.00 0.00 N ATOM 160 NH2 ARG A 13 4.482 -2.133 -5.049 1.00 0.00 N ATOM 0 H ARG A 13 -1.668 -0.217 -0.849 1.00 0.00 H new ATOM 0 HA ARG A 13 0.998 0.093 0.375 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.188 -0.672 -2.175 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.541 1.031 -2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.728 0.197 -0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.376 -1.232 -1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.222 1.256 -3.452 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.802 1.002 -2.738 1.00 0.00 H new ATOM 0 HE ARG A 13 2.564 -0.561 -4.878 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.967 -0.559 -2.283 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.943 -1.827 -3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.827 -2.184 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.300 -2.741 -5.030 1.00 0.00 H new