USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 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+ -140:sc= 0.0146 (180deg=-0.403) USER MOD Single : A 7 MET CE :methyl -178:sc= -5.62! (180deg=-5.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.395 7.569 -2.260 1.00 0.00 N ATOM 2 CA GLU A 1 -4.563 6.845 -2.824 1.00 0.00 C ATOM 3 C GLU A 1 -4.997 5.703 -1.911 1.00 0.00 C ATOM 4 O GLU A 1 -4.459 5.531 -0.817 1.00 0.00 O ATOM 5 CB GLU A 1 -4.181 6.302 -4.202 1.00 0.00 C ATOM 6 CG GLU A 1 -3.776 7.380 -5.195 1.00 0.00 C ATOM 7 CD GLU A 1 -4.893 8.365 -5.485 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.999 8.193 -4.929 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.664 9.305 -6.275 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.511 8.591 -2.417 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.329 7.380 -1.239 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.525 7.244 -2.729 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.403 7.534 -2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.357 5.597 -4.089 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.024 5.744 -4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.914 7.921 -4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.462 6.909 -6.127 1.00 0.00 H new ATOM 18 N GLU A 2 -5.973 4.924 -2.367 1.00 0.00 N ATOM 19 CA GLU A 2 -6.478 3.800 -1.591 1.00 0.00 C ATOM 20 C GLU A 2 -5.629 2.555 -1.826 1.00 0.00 C ATOM 21 O GLU A 2 -4.734 2.553 -2.671 1.00 0.00 O ATOM 22 CB GLU A 2 -7.941 3.504 -1.945 1.00 0.00 C ATOM 23 CG GLU A 2 -8.894 4.659 -1.667 1.00 0.00 C ATOM 24 CD GLU A 2 -8.705 5.834 -2.611 1.00 0.00 C ATOM 25 OE1 GLU A 2 -7.910 5.713 -3.566 1.00 0.00 O ATOM 26 OE2 GLU A 2 -9.374 6.867 -2.408 1.00 0.00 O ATOM 0 H GLU A 2 -6.429 5.052 -3.270 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.420 4.073 -0.537 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.002 3.243 -3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.271 2.631 -1.381 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.921 4.301 -1.745 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.752 4.999 -0.641 1.00 0.00 H new ATOM 33 N ALA A 3 -5.914 1.499 -1.071 1.00 0.00 N ATOM 34 CA ALA A 3 -5.176 0.248 -1.197 1.00 0.00 C ATOM 35 C ALA A 3 -5.770 -0.832 -0.300 1.00 0.00 C ATOM 36 O ALA A 3 -5.214 -1.158 0.749 1.00 0.00 O ATOM 37 CB ALA A 3 -3.708 0.466 -0.864 1.00 0.00 C ATOM 0 H ALA A 3 -6.651 1.485 -0.366 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.256 -0.091 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.169 -0.476 -0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.284 1.200 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.617 0.831 0.159 1.00 0.00 H new ATOM 43 N ASP A 4 -6.905 -1.385 -0.719 1.00 0.00 N ATOM 44 CA ASP A 4 -7.575 -2.430 0.047 1.00 0.00 C ATOM 45 C ASP A 4 -6.654 -3.629 0.253 1.00 0.00 C ATOM 46 O ASP A 4 -6.761 -4.342 1.250 1.00 0.00 O ATOM 47 CB ASP A 4 -8.856 -2.869 -0.666 1.00 0.00 C ATOM 48 CG ASP A 4 -9.606 -3.945 0.096 1.00 0.00 C ATOM 49 OD1 ASP A 4 -10.003 -3.687 1.252 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.796 -5.046 -0.463 1.00 0.00 O ATOM 0 H ASP A 4 -7.379 -1.127 -1.584 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.833 -2.023 1.025 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.506 -2.005 -0.802 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.606 -3.240 -1.660 1.00 0.00 H new ATOM 55 N ASP A 5 -5.750 -3.844 -0.697 1.00 0.00 N ATOM 56 CA ASP A 5 -4.809 -4.956 -0.621 1.00 0.00 C ATOM 57 C ASP A 5 -3.951 -4.851 0.637 1.00 0.00 C ATOM 58 O ASP A 5 -3.460 -3.775 0.977 1.00 0.00 O ATOM 59 CB ASP A 5 -3.916 -4.979 -1.865 1.00 0.00 C ATOM 60 CG ASP A 5 -2.936 -6.138 -1.862 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.957 -6.934 -0.901 1.00 0.00 O ATOM 62 OD2 ASP A 5 -2.149 -6.250 -2.825 1.00 0.00 O ATOM 0 H ASP A 5 -5.649 -3.263 -1.529 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.378 -5.885 -0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.542 -5.040 -2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.363 -4.042 -1.928 1.00 0.00 H new ATOM 67 N ASP A 6 -3.778 -5.975 1.326 1.00 0.00 N ATOM 68 CA ASP A 6 -2.985 -6.013 2.542 1.00 0.00 C ATOM 69 C ASP A 6 -1.527 -5.663 2.257 1.00 0.00 C ATOM 70 O ASP A 6 -0.681 -6.547 2.122 1.00 0.00 O ATOM 71 CB ASP A 6 -3.078 -7.401 3.167 1.00 0.00 C ATOM 72 CG ASP A 6 -4.502 -7.777 3.532 1.00 0.00 C ATOM 73 OD1 ASP A 6 -5.114 -7.059 4.349 1.00 0.00 O ATOM 74 OD2 ASP A 6 -5.003 -8.789 3.000 1.00 0.00 O ATOM 0 H ASP A 6 -4.180 -6.873 1.058 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.379 -5.272 3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.678 -8.138 2.470 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.455 -7.436 4.061 1.00 0.00 H new ATOM 79 N MET A 7 -1.241 -4.368 2.168 1.00 0.00 N ATOM 80 CA MET A 7 0.115 -3.901 1.902 1.00 0.00 C ATOM 81 C MET A 7 0.411 -2.619 2.672 1.00 0.00 C ATOM 82 O MET A 7 -0.447 -1.743 2.794 1.00 0.00 O ATOM 83 CB MET A 7 0.313 -3.667 0.402 1.00 0.00 C ATOM 84 CG MET A 7 -0.641 -2.641 -0.187 1.00 0.00 C ATOM 85 SD MET A 7 -0.373 -2.375 -1.950 1.00 0.00 S ATOM 86 CE MET A 7 -1.628 -1.147 -2.302 1.00 0.00 C ATOM 0 H MET A 7 -1.930 -3.624 2.276 1.00 0.00 H new ATOM 0 HA MET A 7 0.809 -4.672 2.237 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.338 -3.340 0.226 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.186 -4.613 -0.124 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.667 -2.970 -0.025 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.522 -1.695 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.612 -0.905 -3.365 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.608 -1.541 -2.034 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.428 -0.246 -1.722 1.00 0.00 H new ATOM 96 N GLY A 8 1.630 -2.514 3.192 1.00 0.00 N ATOM 97 CA GLY A 8 2.019 -1.335 3.945 1.00 0.00 C ATOM 98 C GLY A 8 3.486 -1.348 4.325 1.00 0.00 C ATOM 99 O GLY A 8 3.842 -1.736 5.438 1.00 0.00 O ATOM 0 H GLY A 8 2.356 -3.225 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.808 -0.444 3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.413 -1.269 4.849 1.00 0.00 H new ATOM 103 N PHE A 9 4.339 -0.925 3.398 1.00 0.00 N ATOM 104 CA PHE A 9 5.770 -0.889 3.634 1.00 0.00 C ATOM 105 C PHE A 9 6.402 0.385 3.091 1.00 0.00 C ATOM 106 O PHE A 9 5.705 1.321 2.702 1.00 0.00 O ATOM 107 CB PHE A 9 6.440 -2.118 3.030 1.00 0.00 C ATOM 108 CG PHE A 9 5.821 -2.593 1.748 1.00 0.00 C ATOM 109 CD1 PHE A 9 5.640 -1.740 0.672 1.00 0.00 C ATOM 110 CD2 PHE A 9 5.417 -3.909 1.629 1.00 0.00 C ATOM 111 CE1 PHE A 9 5.064 -2.198 -0.500 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.842 -4.374 0.462 1.00 0.00 C ATOM 113 CZ PHE A 9 4.664 -3.516 -0.604 1.00 0.00 C ATOM 0 H PHE A 9 4.058 -0.601 2.472 1.00 0.00 H new ATOM 0 HA PHE A 9 5.925 -0.896 4.713 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.491 -1.893 2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.408 -2.929 3.757 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.951 -0.709 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.553 -4.584 2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.927 -1.525 -1.333 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.533 -5.406 0.384 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.213 -3.874 -1.518 1.00 0.00 H new ATOM 123 N GLY A 10 7.728 0.418 3.103 1.00 0.00 N ATOM 124 CA GLY A 10 8.450 1.591 2.650 1.00 0.00 C ATOM 125 C GLY A 10 8.384 1.829 1.154 1.00 0.00 C ATOM 126 O GLY A 10 8.588 2.953 0.697 1.00 0.00 O ATOM 0 H GLY A 10 8.319 -0.351 3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.053 2.467 3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.495 1.495 2.945 1.00 0.00 H new ATOM 130 N LEU A 11 8.106 0.786 0.386 1.00 0.00 N ATOM 131 CA LEU A 11 8.027 0.920 -1.067 1.00 0.00 C ATOM 132 C LEU A 11 7.066 2.044 -1.443 1.00 0.00 C ATOM 133 O LEU A 11 7.258 2.732 -2.445 1.00 0.00 O ATOM 134 CB LEU A 11 7.589 -0.405 -1.700 1.00 0.00 C ATOM 135 CG LEU A 11 7.598 -0.451 -3.233 1.00 0.00 C ATOM 136 CD1 LEU A 11 7.398 -1.876 -3.727 1.00 0.00 C ATOM 137 CD2 LEU A 11 6.551 0.480 -3.828 1.00 0.00 C ATOM 0 H LEU A 11 7.932 -0.156 0.737 1.00 0.00 H new ATOM 0 HA LEU A 11 9.015 1.172 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.241 -1.196 -1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.581 -0.634 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 11 8.574 -0.102 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.407 -1.888 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.202 -2.508 -3.350 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.441 -2.254 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.587 0.420 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.561 0.183 -3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.754 1.504 -3.514 1.00 0.00 H new ATOM 148 N PHE A 12 6.040 2.228 -0.622 1.00 0.00 N ATOM 149 CA PHE A 12 5.048 3.274 -0.856 1.00 0.00 C ATOM 150 C PHE A 12 4.572 3.895 0.457 1.00 0.00 C ATOM 151 O PHE A 12 3.543 4.569 0.494 1.00 0.00 O ATOM 152 CB PHE A 12 3.855 2.714 -1.640 1.00 0.00 C ATOM 153 CG PHE A 12 3.163 1.557 -0.968 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.539 1.713 0.262 1.00 0.00 C ATOM 155 CD2 PHE A 12 3.140 0.308 -1.570 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.906 0.648 0.874 1.00 0.00 C ATOM 157 CE2 PHE A 12 2.509 -0.760 -0.962 1.00 0.00 C ATOM 158 CZ PHE A 12 1.892 -0.590 0.262 1.00 0.00 C ATOM 0 H PHE A 12 5.871 1.667 0.213 1.00 0.00 H new ATOM 0 HA PHE A 12 5.524 4.058 -1.446 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.131 3.513 -1.798 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.199 2.395 -2.624 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.548 2.678 0.746 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.622 0.168 -2.527 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.423 0.784 1.830 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.498 -1.727 -1.443 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.399 -1.424 0.740 1.00 0.00 H new ATOM 168 N ASP A 13 5.324 3.665 1.534 1.00 0.00 N ATOM 169 CA ASP A 13 4.969 4.204 2.847 1.00 0.00 C ATOM 170 C ASP A 13 4.609 5.685 2.757 1.00 0.00 C ATOM 171 O ASP A 13 5.062 6.346 1.800 1.00 0.00 O ATOM 172 CB ASP A 13 6.126 4.012 3.831 1.00 0.00 C ATOM 173 CG ASP A 13 7.378 4.757 3.407 1.00 0.00 C ATOM 174 OD1 ASP A 13 7.346 5.421 2.350 1.00 0.00 O ATOM 175 OD2 ASP A 13 8.391 4.676 4.134 1.00 0.00 O ATOM 176 OXT ASP A 13 3.875 6.169 3.644 1.00 0.00 O ATOM 0 H ASP A 13 6.180 3.111 1.523 1.00 0.00 H new ATOM 0 HA ASP A 13 4.096 3.659 3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.819 4.356 4.819 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.352 2.949 3.919 1.00 0.00 H new TER 181 ASP A 13