USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 42.662 88.952 14.560 1.00 0.00 N ATOM 16 CA ALA A 2 41.789 87.827 14.144 1.00 0.00 C ATOM 17 C ALA A 2 40.944 87.294 15.340 1.00 0.00 C ATOM 18 O ALA A 2 41.408 86.478 16.145 1.00 0.00 O ATOM 19 CB ALA A 2 42.701 86.761 13.505 1.00 0.00 C ATOM 0 HA ALA A 2 41.049 88.146 13.410 1.00 0.00 H new ATOM 0 HB1 ALA A 2 42.098 85.912 13.183 1.00 0.00 H new ATOM 0 HB2 ALA A 2 43.213 87.190 12.644 1.00 0.00 H new ATOM 0 HB3 ALA A 2 43.437 86.427 14.236 1.00 0.00 H new ATOM 25 N GLU A 3 39.690 87.769 15.449 1.00 0.00 N ATOM 26 CA GLU A 3 38.744 87.321 16.509 1.00 0.00 C ATOM 27 C GLU A 3 37.902 86.095 16.021 1.00 0.00 C ATOM 28 O GLU A 3 36.770 86.216 15.543 1.00 0.00 O ATOM 29 CB GLU A 3 37.967 88.548 17.067 1.00 0.00 C ATOM 30 CG GLU A 3 36.923 89.254 16.161 1.00 0.00 C ATOM 31 CD GLU A 3 36.333 90.511 16.779 1.00 0.00 C ATOM 32 OE1 GLU A 3 36.925 91.596 16.597 1.00 0.00 O ATOM 33 OE2 GLU A 3 35.278 90.421 17.440 1.00 0.00 O ATOM 0 H GLU A 3 39.299 88.467 14.816 1.00 0.00 H new ATOM 0 HA GLU A 3 39.269 86.921 17.377 1.00 0.00 H new ATOM 0 HB2 GLU A 3 37.453 88.227 17.973 1.00 0.00 H new ATOM 0 HB3 GLU A 3 38.702 89.295 17.365 1.00 0.00 H new ATOM 0 HG2 GLU A 3 37.393 89.512 15.212 1.00 0.00 H new ATOM 0 HG3 GLU A 3 36.116 88.556 15.938 1.00 0.00 H new ATOM 40 N PHE A 4 38.499 84.893 16.112 1.00 0.00 N ATOM 41 CA PHE A 4 37.866 83.635 15.635 1.00 0.00 C ATOM 42 C PHE A 4 38.294 82.477 16.586 1.00 0.00 C ATOM 43 O PHE A 4 39.484 82.164 16.709 1.00 0.00 O ATOM 44 CB PHE A 4 38.249 83.376 14.146 1.00 0.00 C ATOM 45 CG PHE A 4 37.295 82.422 13.405 1.00 0.00 C ATOM 46 CD1 PHE A 4 36.175 82.936 12.740 1.00 0.00 C ATOM 47 CD2 PHE A 4 37.527 81.042 13.391 1.00 0.00 C ATOM 48 CE1 PHE A 4 35.303 82.082 12.069 1.00 0.00 C ATOM 49 CE2 PHE A 4 36.653 80.189 12.720 1.00 0.00 C ATOM 50 CZ PHE A 4 35.543 80.710 12.058 1.00 0.00 C ATOM 0 H PHE A 4 39.427 84.759 16.514 1.00 0.00 H new ATOM 0 HA PHE A 4 36.779 83.708 15.663 1.00 0.00 H new ATOM 0 HB2 PHE A 4 38.274 84.329 13.618 1.00 0.00 H new ATOM 0 HB3 PHE A 4 39.258 82.964 14.108 1.00 0.00 H new ATOM 0 HD1 PHE A 4 35.986 83.999 12.747 1.00 0.00 H new ATOM 0 HD2 PHE A 4 38.387 80.636 13.903 1.00 0.00 H new ATOM 0 HE1 PHE A 4 34.441 82.484 11.557 1.00 0.00 H new ATOM 0 HE2 PHE A 4 36.836 79.125 12.713 1.00 0.00 H new ATOM 0 HZ PHE A 4 34.868 80.049 11.535 1.00 0.00 H new ATOM 60 N ARG A 5 37.321 81.835 17.255 1.00 0.00 N ATOM 61 CA ARG A 5 37.593 80.657 18.125 1.00 0.00 C ATOM 62 C ARG A 5 37.563 79.344 17.278 1.00 0.00 C ATOM 63 O ARG A 5 36.551 79.006 16.655 1.00 0.00 O ATOM 64 CB ARG A 5 36.564 80.599 19.291 1.00 0.00 C ATOM 65 CG ARG A 5 36.663 81.693 20.389 1.00 0.00 C ATOM 66 CD ARG A 5 37.753 81.469 21.462 1.00 0.00 C ATOM 67 NE ARG A 5 37.677 82.582 22.451 1.00 0.00 N ATOM 68 CZ ARG A 5 38.478 82.753 23.504 1.00 0.00 C ATOM 69 NH1 ARG A 5 39.460 81.944 23.817 1.00 0.00 N ATOM 70 NH2 ARG A 5 38.273 83.787 24.271 1.00 0.00 N ATOM 0 H ARG A 5 36.338 82.104 17.216 1.00 0.00 H new ATOM 0 HA ARG A 5 38.588 80.757 18.559 1.00 0.00 H new ATOM 0 HB2 ARG A 5 35.564 80.645 18.860 1.00 0.00 H new ATOM 0 HB3 ARG A 5 36.658 79.627 19.775 1.00 0.00 H new ATOM 0 HG2 ARG A 5 36.847 82.652 19.905 1.00 0.00 H new ATOM 0 HG3 ARG A 5 35.697 81.769 20.889 1.00 0.00 H new ATOM 0 HD2 ARG A 5 37.605 80.510 21.958 1.00 0.00 H new ATOM 0 HD3 ARG A 5 38.740 81.439 21.000 1.00 0.00 H new ATOM 0 HE ARG A 5 36.944 83.277 22.309 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.649 81.124 23.240 1.00 0.00 H new ATOM 0 HH12 ARG A 5 40.035 82.134 24.638 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.517 84.438 24.058 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.869 83.945 25.084 1.00 0.00 H new ATOM 84 N HIS A 6 38.681 78.605 17.281 1.00 0.00 N ATOM 85 CA HIS A 6 38.799 77.302 16.571 1.00 0.00 C ATOM 86 C HIS A 6 38.447 76.126 17.533 1.00 0.00 C ATOM 87 O HIS A 6 39.042 75.985 18.608 1.00 0.00 O ATOM 88 CB HIS A 6 40.242 77.152 16.013 1.00 0.00 C ATOM 89 CG HIS A 6 40.567 78.029 14.803 1.00 0.00 C ATOM 90 ND1 HIS A 6 41.161 79.280 14.894 1.00 0.00 N ATOM 91 CD2 HIS A 6 40.321 77.689 13.461 1.00 0.00 C ATOM 92 CE1 HIS A 6 41.216 79.593 13.560 1.00 0.00 C ATOM 93 NE2 HIS A 6 40.739 78.710 12.627 1.00 0.00 N ATOM 0 H HIS A 6 39.532 78.883 17.770 1.00 0.00 H new ATOM 0 HA HIS A 6 38.094 77.274 15.740 1.00 0.00 H new ATOM 0 HB2 HIS A 6 40.948 77.384 16.810 1.00 0.00 H new ATOM 0 HB3 HIS A 6 40.402 76.109 15.739 1.00 0.00 H new ATOM 0 HD2 HIS A 6 39.871 76.765 13.130 1.00 0.00 H new ATOM 0 HE1 HIS A 6 41.636 80.537 13.244 1.00 0.00 H new ATOM 0 HE2 HIS A 6 40.703 78.784 11.610 1.00 0.00 H new ATOM 101 N ASP A 7 37.498 75.269 17.123 1.00 0.00 N ATOM 102 CA ASP A 7 37.105 74.067 17.904 1.00 0.00 C ATOM 103 C ASP A 7 38.028 72.854 17.545 1.00 0.00 C ATOM 104 O ASP A 7 38.126 72.439 16.384 1.00 0.00 O ATOM 105 CB ASP A 7 35.601 73.812 17.635 1.00 0.00 C ATOM 106 CG ASP A 7 34.960 72.821 18.605 1.00 0.00 C ATOM 107 OD1 ASP A 7 34.874 73.136 19.811 1.00 0.00 O ATOM 108 OD2 ASP A 7 34.548 71.727 18.166 1.00 0.00 O ATOM 0 H ASP A 7 36.981 75.381 16.251 1.00 0.00 H new ATOM 0 HA ASP A 7 37.240 74.218 18.975 1.00 0.00 H new ATOM 0 HB2 ASP A 7 35.066 74.760 17.692 1.00 0.00 H new ATOM 0 HB3 ASP A 7 35.482 73.439 16.618 1.00 0.00 H new ATOM 113 N SER A 8 38.727 72.316 18.557 1.00 0.00 N ATOM 114 CA SER A 8 39.649 71.157 18.391 1.00 0.00 C ATOM 115 C SER A 8 39.257 69.981 19.339 1.00 0.00 C ATOM 116 O SER A 8 39.059 70.173 20.544 1.00 0.00 O ATOM 117 CB SER A 8 41.108 71.630 18.604 1.00 0.00 C ATOM 118 OG SER A 8 41.335 72.155 19.912 1.00 0.00 O ATOM 0 H SER A 8 38.677 72.663 19.515 1.00 0.00 H new ATOM 0 HA SER A 8 39.563 70.767 17.377 1.00 0.00 H new ATOM 0 HB2 SER A 8 41.785 70.793 18.431 1.00 0.00 H new ATOM 0 HB3 SER A 8 41.349 72.393 17.864 1.00 0.00 H new ATOM 0 HG SER A 8 42.270 72.437 19.994 1.00 0.00 H new ATOM 124 N GLY A 9 39.156 68.756 18.789 1.00 0.00 N ATOM 125 CA GLY A 9 38.837 67.542 19.592 1.00 0.00 C ATOM 126 C GLY A 9 40.066 66.824 20.184 1.00 0.00 C ATOM 127 O GLY A 9 40.355 66.963 21.373 1.00 0.00 O ATOM 0 H GLY A 9 39.289 68.573 17.794 1.00 0.00 H new ATOM 0 HA2 GLY A 9 38.171 67.826 20.407 1.00 0.00 H new ATOM 0 HA3 GLY A 9 38.290 66.840 18.963 1.00 0.00 H new ATOM 131 N TYR A 10 40.781 66.049 19.353 1.00 0.00 N ATOM 132 CA TYR A 10 42.056 65.395 19.759 1.00 0.00 C ATOM 133 C TYR A 10 43.267 66.389 19.780 1.00 0.00 C ATOM 134 O TYR A 10 43.579 67.032 18.773 1.00 0.00 O ATOM 135 CB TYR A 10 42.309 64.122 18.893 1.00 0.00 C ATOM 136 CG TYR A 10 42.458 64.271 17.361 1.00 0.00 C ATOM 137 CD1 TYR A 10 43.683 64.650 16.799 1.00 0.00 C ATOM 138 CD2 TYR A 10 41.367 64.032 16.519 1.00 0.00 C ATOM 139 CE1 TYR A 10 43.813 64.794 15.421 1.00 0.00 C ATOM 140 CE2 TYR A 10 41.498 64.178 15.138 1.00 0.00 C ATOM 141 CZ TYR A 10 42.722 64.557 14.592 1.00 0.00 C ATOM 142 OH TYR A 10 42.857 64.716 13.239 1.00 0.00 O ATOM 0 H TYR A 10 40.505 65.854 18.391 1.00 0.00 H new ATOM 0 HA TYR A 10 41.956 65.068 20.794 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.216 63.646 19.266 1.00 0.00 H new ATOM 0 HB3 TYR A 10 41.487 63.431 19.077 1.00 0.00 H new ATOM 0 HD1 TYR A 10 44.533 64.832 17.440 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.419 63.733 16.940 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.761 65.090 14.996 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.651 63.997 14.493 1.00 0.00 H new ATOM 0 HH TYR A 10 42.006 64.511 12.799 1.00 0.00 H new