USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 1 GLU N :NH3+ -135:sc= -0.0185 (180deg=-0.43) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.492 6.769 2.871 1.00 0.00 N ATOM 2 CA GLU A 1 -1.789 5.916 1.691 1.00 0.00 C ATOM 3 C GLU A 1 -2.654 4.722 2.078 1.00 0.00 C ATOM 4 O GLU A 1 -2.776 4.387 3.256 1.00 0.00 O ATOM 5 CB GLU A 1 -0.466 5.437 1.090 1.00 0.00 C ATOM 6 CG GLU A 1 0.445 6.568 0.636 1.00 0.00 C ATOM 7 CD GLU A 1 -0.169 7.413 -0.464 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.303 7.106 -0.890 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.486 8.383 -0.902 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.625 7.769 2.619 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.134 6.520 3.650 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.508 6.616 3.171 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.345 6.500 0.958 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.061 4.833 1.829 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.677 4.789 0.240 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.679 7.205 1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.388 6.150 0.283 1.00 0.00 H new ATOM 18 N GLU A 2 -3.253 4.083 1.078 1.00 0.00 N ATOM 19 CA GLU A 2 -4.107 2.925 1.314 1.00 0.00 C ATOM 20 C GLU A 2 -3.769 1.797 0.345 1.00 0.00 C ATOM 21 O GLU A 2 -2.853 1.917 -0.468 1.00 0.00 O ATOM 22 CB GLU A 2 -5.587 3.301 1.179 1.00 0.00 C ATOM 23 CG GLU A 2 -6.052 4.365 2.164 1.00 0.00 C ATOM 24 CD GLU A 2 -5.480 5.742 1.874 1.00 0.00 C ATOM 25 OE1 GLU A 2 -4.810 5.905 0.834 1.00 0.00 O ATOM 26 OE2 GLU A 2 -5.726 6.665 2.680 1.00 0.00 O ATOM 0 H GLU A 2 -3.163 4.348 0.097 1.00 0.00 H new ATOM 0 HA GLU A 2 -3.925 2.580 2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.769 3.656 0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -6.192 2.405 1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.140 4.419 2.143 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.767 4.066 3.173 1.00 0.00 H new ATOM 33 N ALA A 3 -4.516 0.701 0.436 1.00 0.00 N ATOM 34 CA ALA A 3 -4.297 -0.448 -0.433 1.00 0.00 C ATOM 35 C ALA A 3 -5.358 -1.519 -0.204 1.00 0.00 C ATOM 36 O ALA A 3 -5.356 -2.200 0.821 1.00 0.00 O ATOM 37 CB ALA A 3 -2.907 -1.022 -0.206 1.00 0.00 C ATOM 0 H ALA A 3 -5.279 0.585 1.104 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.375 -0.112 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.756 -1.880 -0.861 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.159 -0.261 -0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.809 -1.337 0.833 1.00 0.00 H new ATOM 43 N ASP A 4 -6.264 -1.660 -1.166 1.00 0.00 N ATOM 44 CA ASP A 4 -7.333 -2.647 -1.071 1.00 0.00 C ATOM 45 C ASP A 4 -6.772 -4.068 -1.049 1.00 0.00 C ATOM 46 O ASP A 4 -7.466 -5.011 -0.666 1.00 0.00 O ATOM 47 CB ASP A 4 -8.304 -2.487 -2.243 1.00 0.00 C ATOM 48 CG ASP A 4 -9.451 -3.478 -2.186 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.206 -3.456 -1.191 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.595 -4.275 -3.137 1.00 0.00 O ATOM 0 H ASP A 4 -6.279 -1.103 -2.020 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.866 -2.477 -0.136 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.704 -1.473 -2.244 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.762 -2.617 -3.180 1.00 0.00 H new ATOM 55 N ASP A 5 -5.516 -4.220 -1.463 1.00 0.00 N ATOM 56 CA ASP A 5 -4.876 -5.531 -1.488 1.00 0.00 C ATOM 57 C ASP A 5 -4.014 -5.736 -0.244 1.00 0.00 C ATOM 58 O ASP A 5 -2.962 -6.374 -0.301 1.00 0.00 O ATOM 59 CB ASP A 5 -4.022 -5.677 -2.751 1.00 0.00 C ATOM 60 CG ASP A 5 -3.415 -7.061 -2.892 1.00 0.00 C ATOM 61 OD1 ASP A 5 -3.689 -7.923 -2.030 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.673 -7.286 -3.871 1.00 0.00 O ATOM 0 H ASP A 5 -4.924 -3.454 -1.784 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.655 -6.293 -1.496 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.636 -5.463 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.224 -4.935 -2.732 1.00 0.00 H new ATOM 67 N ASP A 6 -4.470 -5.191 0.882 1.00 0.00 N ATOM 68 CA ASP A 6 -3.749 -5.313 2.147 1.00 0.00 C ATOM 69 C ASP A 6 -2.254 -5.054 1.965 1.00 0.00 C ATOM 70 O ASP A 6 -1.485 -5.974 1.687 1.00 0.00 O ATOM 71 CB ASP A 6 -3.972 -6.703 2.744 1.00 0.00 C ATOM 72 CG ASP A 6 -3.244 -6.897 4.061 1.00 0.00 C ATOM 73 OD1 ASP A 6 -2.001 -6.787 4.073 1.00 0.00 O ATOM 74 OD2 ASP A 6 -3.919 -7.159 5.079 1.00 0.00 O ATOM 0 H ASP A 6 -5.338 -4.659 0.944 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.139 -4.559 2.830 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.040 -6.862 2.897 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.636 -7.458 2.033 1.00 0.00 H new ATOM 79 N MET A 7 -1.851 -3.797 2.126 1.00 0.00 N ATOM 80 CA MET A 7 -0.449 -3.420 1.980 1.00 0.00 C ATOM 81 C MET A 7 -0.254 -1.932 2.260 1.00 0.00 C ATOM 82 O MET A 7 -1.030 -1.096 1.794 1.00 0.00 O ATOM 83 CB MET A 7 0.050 -3.758 0.574 1.00 0.00 C ATOM 84 CG MET A 7 -0.718 -3.055 -0.532 1.00 0.00 C ATOM 85 SD MET A 7 -0.111 -3.475 -2.176 1.00 0.00 S ATOM 86 CE MET A 7 -1.208 -2.501 -3.203 1.00 0.00 C ATOM 0 H MET A 7 -2.474 -3.023 2.357 1.00 0.00 H new ATOM 0 HA MET A 7 0.131 -3.987 2.708 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.104 -3.491 0.498 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.018 -4.835 0.423 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.773 -3.319 -0.460 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.649 -1.977 -0.388 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.957 -2.655 -4.252 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.239 -2.809 -3.028 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.097 -1.445 -2.955 1.00 0.00 H new ATOM 96 N GLY A 8 0.785 -1.610 3.023 1.00 0.00 N ATOM 97 CA GLY A 8 1.064 -0.225 3.352 1.00 0.00 C ATOM 98 C GLY A 8 2.409 -0.050 4.030 1.00 0.00 C ATOM 99 O GLY A 8 2.490 0.016 5.256 1.00 0.00 O ATOM 0 H GLY A 8 1.439 -2.284 3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.039 0.374 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.279 0.155 4.005 1.00 0.00 H new ATOM 103 N PHE A 9 3.467 0.020 3.229 1.00 0.00 N ATOM 104 CA PHE A 9 4.812 0.183 3.750 1.00 0.00 C ATOM 105 C PHE A 9 5.616 1.186 2.936 1.00 0.00 C ATOM 106 O PHE A 9 5.076 1.888 2.082 1.00 0.00 O ATOM 107 CB PHE A 9 5.530 -1.160 3.804 1.00 0.00 C ATOM 108 CG PHE A 9 5.182 -2.092 2.680 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.289 -1.701 1.356 1.00 0.00 C ATOM 110 CD2 PHE A 9 4.741 -3.371 2.962 1.00 0.00 C ATOM 111 CE1 PHE A 9 4.959 -2.575 0.335 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.412 -4.249 1.949 1.00 0.00 C ATOM 113 CZ PHE A 9 4.520 -3.850 0.633 1.00 0.00 C ATOM 0 H PHE A 9 3.414 -0.034 2.212 1.00 0.00 H new ATOM 0 HA PHE A 9 4.726 0.577 4.762 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.606 -0.984 3.795 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.295 -1.647 4.750 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.633 -0.705 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.652 -3.688 3.991 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.045 -2.260 -0.694 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.071 -5.246 2.186 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.262 -4.533 -0.163 1.00 0.00 H new ATOM 123 N GLY A 10 6.908 1.263 3.233 1.00 0.00 N ATOM 124 CA GLY A 10 7.776 2.206 2.557 1.00 0.00 C ATOM 125 C GLY A 10 8.064 1.865 1.109 1.00 0.00 C ATOM 126 O GLY A 10 8.434 2.742 0.328 1.00 0.00 O ATOM 0 H GLY A 10 7.371 0.685 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.321 3.196 2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.720 2.265 3.098 1.00 0.00 H new ATOM 130 N LEU A 11 7.905 0.602 0.740 1.00 0.00 N ATOM 131 CA LEU A 11 8.164 0.180 -0.634 1.00 0.00 C ATOM 132 C LEU A 11 7.386 1.055 -1.614 1.00 0.00 C ATOM 133 O LEU A 11 7.843 1.325 -2.724 1.00 0.00 O ATOM 134 CB LEU A 11 7.799 -1.296 -0.817 1.00 0.00 C ATOM 135 CG LEU A 11 8.152 -1.914 -2.177 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.977 -3.425 -2.140 1.00 0.00 C ATOM 137 CD2 LEU A 11 7.329 -1.301 -3.300 1.00 0.00 C ATOM 0 H LEU A 11 7.601 -0.145 1.365 1.00 0.00 H new ATOM 0 HA LEU A 11 9.228 0.297 -0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.298 -1.872 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.726 -1.407 -0.658 1.00 0.00 H new ATOM 0 HG LEU A 11 9.200 -1.692 -2.381 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.232 -3.845 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.632 -3.849 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.941 -3.666 -1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.606 -1.763 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.269 -1.471 -3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.521 -0.229 -3.349 1.00 0.00 H new ATOM 148 N PHE A 12 6.214 1.505 -1.182 1.00 0.00 N ATOM 149 CA PHE A 12 5.369 2.360 -2.010 1.00 0.00 C ATOM 150 C PHE A 12 4.641 3.408 -1.167 1.00 0.00 C ATOM 151 O PHE A 12 3.672 4.015 -1.623 1.00 0.00 O ATOM 152 CB PHE A 12 4.358 1.515 -2.793 1.00 0.00 C ATOM 153 CG PHE A 12 3.459 0.669 -1.930 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.576 1.250 -1.031 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.500 -0.714 -2.020 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.754 0.469 -0.242 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.680 -1.498 -1.233 1.00 0.00 C ATOM 158 CZ PHE A 12 1.806 -0.906 -0.343 1.00 0.00 C ATOM 0 H PHE A 12 5.826 1.293 -0.263 1.00 0.00 H new ATOM 0 HA PHE A 12 6.015 2.884 -2.715 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.741 2.177 -3.400 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.900 0.865 -3.480 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.531 2.326 -0.947 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.181 -1.184 -2.714 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.071 0.934 0.453 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.722 -2.574 -1.314 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.164 -1.518 0.273 1.00 0.00 H new ATOM 168 N ASP A 13 5.111 3.617 0.063 1.00 0.00 N ATOM 169 CA ASP A 13 4.498 4.592 0.964 1.00 0.00 C ATOM 170 C ASP A 13 4.252 5.921 0.255 1.00 0.00 C ATOM 171 O ASP A 13 4.833 6.128 -0.831 1.00 0.00 O ATOM 172 CB ASP A 13 5.385 4.817 2.191 1.00 0.00 C ATOM 173 CG ASP A 13 6.741 5.393 1.827 1.00 0.00 C ATOM 174 OD1 ASP A 13 6.990 5.616 0.623 1.00 0.00 O ATOM 175 OD2 ASP A 13 7.555 5.620 2.747 1.00 0.00 O ATOM 176 OXT ASP A 13 3.480 6.743 0.792 1.00 0.00 O ATOM 0 H ASP A 13 5.913 3.125 0.457 1.00 0.00 H new ATOM 0 HA ASP A 13 3.537 4.189 1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.880 5.492 2.882 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.524 3.871 2.714 1.00 0.00 H new TER 181 ASP A 13