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+ -130:sc= 0.0288 (180deg=-0.332) USER MOD Single : A 3 SER OG : rot 10:sc= 0.633 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.523 1.428 4.806 1.00 0.00 N ATOM 2 CA GLU A 1 -6.742 0.635 3.819 1.00 0.00 C ATOM 3 C GLU A 1 -6.548 1.411 2.520 1.00 0.00 C ATOM 4 O GLU A 1 -7.220 2.425 2.292 1.00 0.00 O ATOM 5 CB GLU A 1 -7.480 -0.679 3.544 1.00 0.00 C ATOM 6 CG GLU A 1 -7.634 -1.567 4.771 1.00 0.00 C ATOM 7 CD GLU A 1 -8.367 -2.861 4.472 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.867 -3.655 3.646 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.444 -3.083 5.066 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.026 1.432 5.720 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.625 2.405 4.464 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.465 1.003 4.926 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.755 0.428 4.232 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.469 -0.453 3.145 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.943 -1.231 2.773 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.647 -1.798 5.173 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.173 -1.020 5.544 1.00 0.00 H new ATOM 18 N GLU A 2 -5.627 0.919 1.679 1.00 0.00 N ATOM 19 CA GLU A 2 -5.319 1.543 0.389 1.00 0.00 C ATOM 20 C GLU A 2 -5.415 0.519 -0.745 1.00 0.00 C ATOM 21 O GLU A 2 -6.368 0.551 -1.531 1.00 0.00 O ATOM 22 CB GLU A 2 -3.916 2.185 0.424 1.00 0.00 C ATOM 23 CG GLU A 2 -3.731 3.292 1.471 1.00 0.00 C ATOM 24 CD GLU A 2 -4.446 4.598 1.133 1.00 0.00 C ATOM 25 OE1 GLU A 2 -5.691 4.587 1.020 1.00 0.00 O ATOM 26 OE2 GLU A 2 -3.756 5.629 0.983 1.00 0.00 O ATOM 0 H GLU A 2 -5.078 0.082 1.875 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.053 2.326 0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.180 1.403 0.611 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.698 2.598 -0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.094 2.931 2.433 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.666 3.493 1.587 1.00 0.00 H new ATOM 33 N SER A 3 -4.413 -0.395 -0.814 1.00 0.00 N ATOM 34 CA SER A 3 -4.325 -1.476 -1.832 1.00 0.00 C ATOM 35 C SER A 3 -4.350 -0.961 -3.276 1.00 0.00 C ATOM 36 O SER A 3 -4.284 -1.758 -4.223 1.00 0.00 O ATOM 37 CB SER A 3 -5.423 -2.527 -1.625 1.00 0.00 C ATOM 38 OG SER A 3 -6.714 -1.948 -1.699 1.00 0.00 O ATOM 0 H SER A 3 -3.633 -0.403 -0.156 1.00 0.00 H new ATOM 0 HA SER A 3 -3.351 -1.941 -1.681 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.329 -3.307 -2.380 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.292 -3.005 -0.654 1.00 0.00 H new ATOM 0 HG SER A 3 -6.640 -1.024 -2.018 1.00 0.00 H new ATOM 44 N ASP A 4 -4.408 0.372 -3.437 1.00 0.00 N ATOM 45 CA ASP A 4 -4.403 1.002 -4.760 1.00 0.00 C ATOM 46 C ASP A 4 -2.974 1.031 -5.305 1.00 0.00 C ATOM 47 O ASP A 4 -2.720 1.509 -6.418 1.00 0.00 O ATOM 48 CB ASP A 4 -5.010 2.418 -4.692 1.00 0.00 C ATOM 49 CG ASP A 4 -4.349 3.323 -3.658 1.00 0.00 C ATOM 50 OD1 ASP A 4 -4.415 3.003 -2.452 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.765 4.351 -4.060 1.00 0.00 O ATOM 0 H ASP A 4 -4.459 1.033 -2.661 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.022 0.417 -5.441 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.930 2.885 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.073 2.337 -4.463 1.00 0.00 H new ATOM 56 N ASP A 5 -2.058 0.493 -4.479 1.00 0.00 N ATOM 57 CA ASP A 5 -0.630 0.410 -4.803 1.00 0.00 C ATOM 58 C ASP A 5 -0.068 -0.935 -4.340 1.00 0.00 C ATOM 59 O ASP A 5 0.185 -1.824 -5.160 1.00 0.00 O ATOM 60 CB ASP A 5 0.138 1.567 -4.140 1.00 0.00 C ATOM 61 CG ASP A 5 -0.320 2.936 -4.619 1.00 0.00 C ATOM 62 OD1 ASP A 5 -0.172 3.231 -5.827 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.828 3.714 -3.785 1.00 0.00 O ATOM 0 H ASP A 5 -2.293 0.103 -3.566 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.509 0.490 -5.883 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.013 1.506 -3.059 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.203 1.454 -4.345 1.00 0.00 H new ATOM 68 N ASP A 6 0.103 -1.067 -3.010 1.00 0.00 N ATOM 69 CA ASP A 6 0.611 -2.282 -2.368 1.00 0.00 C ATOM 70 C ASP A 6 0.120 -2.304 -0.917 1.00 0.00 C ATOM 71 O ASP A 6 0.714 -1.662 -0.040 1.00 0.00 O ATOM 72 CB ASP A 6 2.159 -2.345 -2.438 1.00 0.00 C ATOM 73 CG ASP A 6 2.744 -3.665 -1.943 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.562 -3.992 -0.750 1.00 0.00 O ATOM 75 OD2 ASP A 6 3.383 -4.368 -2.754 1.00 0.00 O ATOM 0 H ASP A 6 -0.112 -0.321 -2.349 1.00 0.00 H new ATOM 0 HA ASP A 6 0.236 -3.160 -2.894 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.474 -2.182 -3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.574 -1.529 -1.846 1.00 0.00 H new ATOM 80 N MET A 7 -0.997 -3.032 -0.683 1.00 0.00 N ATOM 81 CA MET A 7 -1.638 -3.154 0.650 1.00 0.00 C ATOM 82 C MET A 7 -2.157 -1.795 1.138 1.00 0.00 C ATOM 83 O MET A 7 -2.159 -0.825 0.376 1.00 0.00 O ATOM 84 CB MET A 7 -0.669 -3.745 1.690 1.00 0.00 C ATOM 85 CG MET A 7 -0.166 -5.145 1.355 1.00 0.00 C ATOM 86 SD MET A 7 -1.481 -6.382 1.317 1.00 0.00 S ATOM 87 CE MET A 7 -0.548 -7.855 0.905 1.00 0.00 C ATOM 0 H MET A 7 -1.481 -3.553 -1.414 1.00 0.00 H new ATOM 0 HA MET A 7 -2.482 -3.835 0.539 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.188 -3.078 1.791 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.167 -3.773 2.659 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.332 -5.123 0.386 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.582 -5.441 2.091 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.223 -8.708 0.845 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.053 -7.715 -0.056 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.201 -8.039 1.675 1.00 0.00 H new ATOM 97 N GLY A 8 -2.573 -1.733 2.418 1.00 0.00 N ATOM 98 CA GLY A 8 -3.073 -0.490 3.008 1.00 0.00 C ATOM 99 C GLY A 8 -1.964 0.519 3.271 1.00 0.00 C ATOM 100 O GLY A 8 -2.174 1.515 3.973 1.00 0.00 O ATOM 0 H GLY A 8 -2.570 -2.529 3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.812 -0.047 2.341 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.584 -0.716 3.944 1.00 0.00 H new ATOM 104 N PHE A 9 -0.787 0.238 2.689 1.00 0.00 N ATOM 105 CA PHE A 9 0.401 1.074 2.811 1.00 0.00 C ATOM 106 C PHE A 9 0.389 2.177 1.749 1.00 0.00 C ATOM 107 O PHE A 9 -0.665 2.471 1.174 1.00 0.00 O ATOM 108 CB PHE A 9 1.646 0.181 2.656 1.00 0.00 C ATOM 109 CG PHE A 9 1.809 -0.897 3.714 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.760 -1.740 4.067 1.00 0.00 C ATOM 111 CD2 PHE A 9 3.030 -1.069 4.344 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.928 -2.721 5.026 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.204 -2.049 5.304 1.00 0.00 C ATOM 114 CZ PHE A 9 2.152 -2.875 5.644 1.00 0.00 C ATOM 0 H PHE A 9 -0.640 -0.591 2.113 1.00 0.00 H new ATOM 0 HA PHE A 9 0.417 1.556 3.788 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.610 -0.297 1.677 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.532 0.816 2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.200 -1.626 3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.859 -0.428 4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.103 -3.366 5.291 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.162 -2.168 5.787 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.287 -3.641 6.393 1.00 0.00 H new ATOM 124 N GLY A 10 1.557 2.776 1.494 1.00 0.00 N ATOM 125 CA GLY A 10 1.656 3.831 0.502 1.00 0.00 C ATOM 126 C GLY A 10 2.806 3.617 -0.461 1.00 0.00 C ATOM 127 O GLY A 10 3.919 4.092 -0.216 1.00 0.00 O ATOM 0 H GLY A 10 2.434 2.545 1.960 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.723 3.887 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.783 4.789 1.007 1.00 0.00 H new ATOM 131 N LEU A 11 2.522 2.903 -1.577 1.00 0.00 N ATOM 132 CA LEU A 11 3.503 2.596 -2.640 1.00 0.00 C ATOM 133 C LEU A 11 4.746 1.841 -2.117 1.00 0.00 C ATOM 134 O LEU A 11 5.882 2.124 -2.529 1.00 0.00 O ATOM 135 CB LEU A 11 3.904 3.888 -3.383 1.00 0.00 C ATOM 136 CG LEU A 11 2.755 4.648 -4.070 1.00 0.00 C ATOM 137 CD1 LEU A 11 2.008 5.579 -3.114 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.240 5.379 -5.301 1.00 0.00 C ATOM 0 H LEU A 11 1.595 2.521 -1.764 1.00 0.00 H new ATOM 0 HA LEU A 11 3.015 1.919 -3.341 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.385 4.560 -2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.649 3.635 -4.137 1.00 0.00 H new ATOM 0 HG LEU A 11 2.031 3.899 -4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.209 6.089 -3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.581 4.996 -2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.701 6.317 -2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.405 5.906 -5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.010 6.097 -5.018 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.655 4.662 -6.010 1.00 0.00 H new ATOM 149 N PHE A 12 4.508 0.865 -1.220 1.00 0.00 N ATOM 150 CA PHE A 12 5.575 0.039 -0.639 1.00 0.00 C ATOM 151 C PHE A 12 5.867 -1.183 -1.505 1.00 0.00 C ATOM 152 O PHE A 12 5.101 -1.500 -2.423 1.00 0.00 O ATOM 153 CB PHE A 12 5.187 -0.409 0.782 1.00 0.00 C ATOM 154 CG PHE A 12 5.182 0.686 1.831 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.623 1.931 1.587 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.743 0.451 3.072 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.624 2.916 2.554 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.749 1.430 4.048 1.00 0.00 C ATOM 159 CZ PHE A 12 5.188 2.666 3.788 1.00 0.00 C ATOM 0 H PHE A 12 3.575 0.631 -0.881 1.00 0.00 H new ATOM 0 HA PHE A 12 6.479 0.647 -0.593 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.194 -0.858 0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.878 -1.190 1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.179 2.134 0.624 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.184 -0.512 3.283 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.184 3.880 2.345 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.192 1.229 5.012 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.191 3.433 4.548 1.00 0.00 H new ATOM 169 N ASP A 13 6.984 -1.853 -1.194 1.00 0.00 N ATOM 170 CA ASP A 13 7.417 -3.049 -1.921 1.00 0.00 C ATOM 171 C ASP A 13 7.118 -4.304 -1.098 1.00 0.00 C ATOM 172 O ASP A 13 7.098 -5.406 -1.686 1.00 0.00 O ATOM 173 CB ASP A 13 8.922 -2.950 -2.241 1.00 0.00 C ATOM 174 CG ASP A 13 9.432 -4.060 -3.157 1.00 0.00 C ATOM 175 OD1 ASP A 13 8.966 -4.142 -4.317 1.00 0.00 O ATOM 176 OD2 ASP A 13 10.298 -4.843 -2.713 1.00 0.00 O ATOM 177 OXT ASP A 13 6.906 -4.172 0.127 1.00 0.00 O ATOM 0 H ASP A 13 7.609 -1.582 -0.435 1.00 0.00 H new ATOM 0 HA ASP A 13 6.866 -3.118 -2.859 1.00 0.00 H new ATOM 0 HB2 ASP A 13 9.122 -1.986 -2.708 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.485 -2.975 -1.308 1.00 0.00 H new TER 182 ASP A 13