USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 136:sc= 0.0391 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 13.335 5.890 12.628 1.00 25.31 N ATOM 23 CA ALA A 3 12.701 4.685 12.109 1.00 62.53 C ATOM 24 C ALA A 3 12.909 4.560 10.603 1.00 13.21 C ATOM 25 O ALA A 3 12.733 3.486 10.030 1.00 32.53 O ATOM 26 CB ALA A 3 11.216 4.685 12.441 1.00 63.34 C ATOM 0 HA ALA A 3 13.169 3.824 12.586 1.00 62.53 H new ATOM 0 HB1 ALA A 3 10.755 3.779 12.047 1.00 63.34 H new ATOM 0 HB2 ALA A 3 11.085 4.718 13.523 1.00 63.34 H new ATOM 0 HB3 ALA A 3 10.743 5.558 11.991 1.00 63.34 H new ATOM 32 N GLU A 4 13.283 5.667 9.968 1.00 32.15 N ATOM 33 CA GLU A 4 13.512 5.680 8.529 1.00 43.45 C ATOM 34 C GLU A 4 14.964 5.340 8.206 1.00 45.12 C ATOM 35 O GLU A 4 15.280 4.905 7.099 1.00 52.13 O ATOM 36 CB GLU A 4 13.156 7.050 7.946 1.00 62.42 C ATOM 37 CG GLU A 4 11.682 7.398 8.066 1.00 70.51 C ATOM 38 CD GLU A 4 11.024 7.622 6.718 1.00 11.44 C ATOM 39 OE1 GLU A 4 11.329 6.864 5.774 1.00 2.25 O ATOM 40 OE2 GLU A 4 10.203 8.557 6.609 1.00 51.15 O ATOM 0 H GLU A 4 13.433 6.565 10.428 1.00 32.15 H new ATOM 0 HA GLU A 4 12.871 4.923 8.078 1.00 43.45 H new ATOM 0 HB2 GLU A 4 13.744 7.815 8.453 1.00 62.42 H new ATOM 0 HB3 GLU A 4 13.442 7.073 6.894 1.00 62.42 H new ATOM 0 HG2 GLU A 4 11.164 6.594 8.590 1.00 70.51 H new ATOM 0 HG3 GLU A 4 11.573 8.297 8.673 1.00 70.51 H new ATOM 47 N ALA A 5 15.844 5.542 9.181 1.00 2.42 N ATOM 48 CA ALA A 5 17.262 5.256 9.002 1.00 2.24 C ATOM 49 C ALA A 5 17.599 3.842 9.462 1.00 30.20 C ATOM 50 O ALA A 5 18.567 3.241 8.995 1.00 20.14 O ATOM 51 CB ALA A 5 18.105 6.273 9.757 1.00 2.33 C ATOM 0 H ALA A 5 15.600 5.903 10.103 1.00 2.42 H new ATOM 0 HA ALA A 5 17.490 5.329 7.939 1.00 2.24 H new ATOM 0 HB1 ALA A 5 19.162 6.047 9.614 1.00 2.33 H new ATOM 0 HB2 ALA A 5 17.893 7.273 9.379 1.00 2.33 H new ATOM 0 HB3 ALA A 5 17.865 6.228 10.819 1.00 2.33 H new ATOM 57 N TYR A 6 16.795 3.316 10.379 1.00 21.24 N ATOM 58 CA TYR A 6 17.010 1.973 10.904 1.00 21.35 C ATOM 59 C TYR A 6 16.436 0.920 9.961 1.00 41.44 C ATOM 60 O TYR A 6 17.177 0.182 9.312 1.00 32.24 O ATOM 61 CB TYR A 6 16.372 1.835 12.288 1.00 43.10 C ATOM 62 CG TYR A 6 15.949 0.423 12.622 1.00 71.52 C ATOM 63 CD1 TYR A 6 16.885 -0.534 12.996 1.00 11.22 C ATOM 64 CD2 TYR A 6 14.614 0.044 12.562 1.00 75.10 C ATOM 65 CE1 TYR A 6 16.503 -1.826 13.301 1.00 11.15 C ATOM 66 CE2 TYR A 6 14.222 -1.245 12.867 1.00 63.40 C ATOM 67 CZ TYR A 6 15.171 -2.177 13.236 1.00 54.31 C ATOM 68 OH TYR A 6 14.785 -3.462 13.539 1.00 21.40 O ATOM 0 H TYR A 6 15.988 3.799 10.774 1.00 21.24 H new ATOM 0 HA TYR A 6 18.085 1.812 10.988 1.00 21.35 H new ATOM 0 HB2 TYR A 6 17.080 2.181 13.041 1.00 43.10 H new ATOM 0 HB3 TYR A 6 15.502 2.489 12.344 1.00 43.10 H new ATOM 0 HD1 TYR A 6 17.929 -0.263 13.049 1.00 11.22 H new ATOM 0 HD2 TYR A 6 13.869 0.770 12.272 1.00 75.10 H new ATOM 0 HE1 TYR A 6 17.244 -2.557 13.589 1.00 11.15 H new ATOM 0 HE2 TYR A 6 13.179 -1.522 12.817 1.00 63.40 H new ATOM 0 HH TYR A 6 13.813 -3.542 13.445 1.00 21.40 H new ATOM 78 N ALA A 7 15.110 0.859 9.889 1.00 44.51 N ATOM 79 CA ALA A 7 14.435 -0.099 9.023 1.00 25.42 C ATOM 80 C ALA A 7 15.101 -0.165 7.653 1.00 63.32 C ATOM 81 O ALA A 7 15.320 -1.248 7.109 1.00 43.34 O ATOM 82 CB ALA A 7 12.965 0.262 8.881 1.00 55.54 C ATOM 0 H ALA A 7 14.482 1.462 10.420 1.00 44.51 H new ATOM 0 HA ALA A 7 14.512 -1.084 9.483 1.00 25.42 H new ATOM 0 HB1 ALA A 7 12.474 -0.462 8.231 1.00 55.54 H new ATOM 0 HB2 ALA A 7 12.491 0.250 9.862 1.00 55.54 H new ATOM 0 HB3 ALA A 7 12.875 1.258 8.447 1.00 55.54 H new ATOM 88 N LYS A 8 15.421 0.999 7.099 1.00 52.41 N ATOM 89 CA LYS A 8 16.062 1.075 5.792 1.00 44.12 C ATOM 90 C LYS A 8 17.008 -0.103 5.581 1.00 43.21 C ATOM 91 O LYS A 8 16.873 -0.855 4.616 1.00 54.34 O ATOM 92 CB LYS A 8 16.831 2.391 5.654 1.00 40.25 C ATOM 93 CG LYS A 8 17.335 2.656 4.245 1.00 14.43 C ATOM 94 CD LYS A 8 17.152 4.113 3.853 1.00 71.02 C ATOM 95 CE LYS A 8 15.897 4.312 3.016 1.00 23.42 C ATOM 96 NZ LYS A 8 14.677 4.416 3.863 1.00 72.10 N ATOM 0 H LYS A 8 15.247 1.904 7.536 1.00 52.41 H new ATOM 0 HA LYS A 8 15.283 1.034 5.030 1.00 44.12 H new ATOM 0 HB2 LYS A 8 16.185 3.214 5.961 1.00 40.25 H new ATOM 0 HB3 LYS A 8 17.679 2.380 6.338 1.00 40.25 H new ATOM 0 HG2 LYS A 8 18.390 2.390 4.179 1.00 14.43 H new ATOM 0 HG3 LYS A 8 16.801 2.019 3.540 1.00 14.43 H new ATOM 0 HD2 LYS A 8 17.093 4.728 4.751 1.00 71.02 H new ATOM 0 HD3 LYS A 8 18.023 4.452 3.291 1.00 71.02 H new ATOM 0 HE2 LYS A 8 16.000 5.216 2.415 1.00 23.42 H new ATOM 0 HE3 LYS A 8 15.787 3.479 2.322 1.00 23.42 H new ATOM 0 HZ1 LYS A 8 14.080 5.195 3.518 1.00 72.10 H new ATOM 0 HZ2 LYS A 8 14.144 3.524 3.815 1.00 72.10 H new ATOM 0 HZ3 LYS A 8 14.953 4.602 4.848 1.00 72.10 H new ATOM 110 N ARG A 9 17.965 -0.258 6.490 1.00 12.24 N ATOM 111 CA ARG A 9 18.933 -1.345 6.403 1.00 13.35 C ATOM 112 C ARG A 9 18.249 -2.697 6.584 1.00 62.05 C ATOM 113 O ARG A 9 18.194 -3.504 5.655 1.00 23.12 O ATOM 114 CB ARG A 9 20.025 -1.169 7.460 1.00 43.23 C ATOM 115 CG ARG A 9 21.085 -0.149 7.076 1.00 51.11 C ATOM 116 CD ARG A 9 22.230 -0.796 6.313 1.00 41.24 C ATOM 117 NE ARG A 9 23.432 -0.921 7.132 1.00 23.13 N ATOM 118 CZ ARG A 9 24.626 -1.236 6.642 1.00 21.34 C ATOM 119 NH1 ARG A 9 24.776 -1.456 5.344 1.00 64.54 N ATOM 120 NH2 ARG A 9 25.673 -1.331 7.452 1.00 30.33 N ATOM 0 H ARG A 9 18.091 0.355 7.295 1.00 12.24 H new ATOM 0 HA ARG A 9 19.387 -1.316 5.412 1.00 13.35 H new ATOM 0 HB2 ARG A 9 19.564 -0.865 8.400 1.00 43.23 H new ATOM 0 HB3 ARG A 9 20.506 -2.131 7.637 1.00 43.23 H new ATOM 0 HG2 ARG A 9 20.635 0.633 6.464 1.00 51.11 H new ATOM 0 HG3 ARG A 9 21.471 0.332 7.975 1.00 51.11 H new ATOM 0 HD2 ARG A 9 21.923 -1.783 5.967 1.00 41.24 H new ATOM 0 HD3 ARG A 9 22.455 -0.203 5.426 1.00 41.24 H new ATOM 0 HE ARG A 9 23.351 -0.758 8.136 1.00 23.13 H new ATOM 0 HH11 ARG A 9 23.974 -1.384 4.718 1.00 64.54 H new ATOM 0 HH12 ARG A 9 25.694 -1.698 4.970 1.00 64.54 H new ATOM 0 HH21 ARG A 9 25.561 -1.162 8.452 1.00 30.33 H new ATOM 0 HH22 ARG A 9 26.589 -1.573 7.075 1.00 30.33 H new ATOM 134 N ILE A 10 17.731 -2.937 7.783 1.00 12.02 N ATOM 135 CA ILE A 10 17.051 -4.191 8.084 1.00 11.31 C ATOM 136 C ILE A 10 16.308 -4.721 6.862 1.00 4.51 C ATOM 137 O ILE A 10 16.706 -5.722 6.268 1.00 34.30 O ATOM 138 CB ILE A 10 16.053 -4.025 9.245 1.00 32.24 C ATOM 139 CG1 ILE A 10 16.581 -3.008 10.259 1.00 32.34 C ATOM 140 CG2 ILE A 10 15.795 -5.366 9.917 1.00 55.32 C ATOM 141 CD1 ILE A 10 18.022 -3.242 10.655 1.00 11.12 C ATOM 0 H ILE A 10 17.769 -2.280 8.562 1.00 12.02 H new ATOM 0 HA ILE A 10 17.821 -4.905 8.376 1.00 11.31 H new ATOM 0 HB ILE A 10 15.110 -3.654 8.844 1.00 32.24 H new ATOM 0 HG12 ILE A 10 16.486 -2.006 9.840 1.00 32.34 H new ATOM 0 HG13 ILE A 10 15.957 -3.040 11.152 1.00 32.34 H new ATOM 0 HG21 ILE A 10 15.088 -5.233 10.736 1.00 55.32 H new ATOM 0 HG22 ILE A 10 15.381 -6.064 9.189 1.00 55.32 H new ATOM 0 HG23 ILE A 10 16.732 -5.763 10.308 1.00 55.32 H new ATOM 0 HD11 ILE A 10 18.329 -2.484 11.376 1.00 11.12 H new ATOM 0 HD12 ILE A 10 18.120 -4.230 11.104 1.00 11.12 H new ATOM 0 HD13 ILE A 10 18.657 -3.180 9.771 1.00 11.12 H new ATOM 153 N ALA A 11 15.229 -4.040 6.491 1.00 10.32 N ATOM 154 CA ALA A 11 14.433 -4.439 5.337 1.00 31.35 C ATOM 155 C ALA A 11 15.315 -5.012 4.233 1.00 2.33 C ATOM 156 O ALA A 11 15.017 -6.065 3.672 1.00 31.30 O ATOM 157 CB ALA A 11 13.630 -3.257 4.815 1.00 44.01 C ATOM 0 H ALA A 11 14.886 -3.209 6.973 1.00 10.32 H new ATOM 0 HA ALA A 11 13.743 -5.220 5.656 1.00 31.35 H new ATOM 0 HB1 ALA A 11 13.040 -3.570 3.953 1.00 44.01 H new ATOM 0 HB2 ALA A 11 12.964 -2.895 5.598 1.00 44.01 H new ATOM 0 HB3 ALA A 11 14.310 -2.458 4.519 1.00 44.01 H new ATOM 163 N GLU A 12 16.402 -4.310 3.927 1.00 52.22 N ATOM 164 CA GLU A 12 17.326 -4.749 2.888 1.00 41.11 C ATOM 165 C GLU A 12 17.956 -6.090 3.252 1.00 65.11 C ATOM 166 O GLU A 12 17.765 -7.087 2.556 1.00 5.11 O ATOM 167 CB GLU A 12 18.420 -3.701 2.671 1.00 32.02 C ATOM 168 CG GLU A 12 18.220 -2.863 1.420 1.00 44.05 C ATOM 169 CD GLU A 12 19.531 -2.399 0.813 1.00 35.20 C ATOM 170 OE1 GLU A 12 20.351 -1.815 1.551 1.00 24.23 O ATOM 171 OE2 GLU A 12 19.735 -2.620 -0.399 1.00 11.32 O ATOM 0 H GLU A 12 16.664 -3.436 4.383 1.00 52.22 H new ATOM 0 HA GLU A 12 16.762 -4.871 1.963 1.00 41.11 H new ATOM 0 HB2 GLU A 12 18.457 -3.041 3.538 1.00 32.02 H new ATOM 0 HB3 GLU A 12 19.386 -4.203 2.611 1.00 32.02 H new ATOM 0 HG2 GLU A 12 17.668 -3.445 0.682 1.00 44.05 H new ATOM 0 HG3 GLU A 12 17.609 -1.994 1.663 1.00 44.05 H new ATOM 178 N ALA A 13 18.709 -6.106 4.347 1.00 0.32 N ATOM 179 CA ALA A 13 19.366 -7.323 4.805 1.00 25.31 C ATOM 180 C ALA A 13 18.378 -8.481 4.892 1.00 22.41 C ATOM 181 O ALA A 13 18.774 -9.646 4.916 1.00 33.52 O ATOM 182 CB ALA A 13 20.029 -7.090 6.155 1.00 41.13 C ATOM 0 H ALA A 13 18.879 -5.289 4.933 1.00 0.32 H new ATOM 0 HA ALA A 13 20.133 -7.588 4.077 1.00 25.31 H new ATOM 0 HB1 ALA A 13 20.516 -8.008 6.485 1.00 41.13 H new ATOM 0 HB2 ALA A 13 20.772 -6.298 6.064 1.00 41.13 H new ATOM 0 HB3 ALA A 13 19.275 -6.797 6.885 1.00 41.13 H new ATOM 188 N MET A 14 17.091 -8.153 4.940 1.00 44.33 N ATOM 189 CA MET A 14 16.047 -9.167 5.024 1.00 53.24 C ATOM 190 C MET A 14 15.498 -9.498 3.639 1.00 24.43 C ATOM 191 O MET A 14 14.374 -9.981 3.506 1.00 1.41 O ATOM 192 CB MET A 14 14.913 -8.688 5.933 1.00 41.34 C ATOM 193 CG MET A 14 15.299 -8.619 7.401 1.00 25.21 C ATOM 194 SD MET A 14 13.872 -8.434 8.487 1.00 60.10 S ATOM 195 CE MET A 14 14.163 -9.758 9.657 1.00 30.35 C ATOM 0 H MET A 14 16.746 -7.193 4.922 1.00 44.33 H new ATOM 0 HA MET A 14 16.486 -10.070 5.447 1.00 53.24 H new ATOM 0 HB2 MET A 14 14.587 -7.701 5.605 1.00 41.34 H new ATOM 0 HB3 MET A 14 14.061 -9.358 5.821 1.00 41.34 H new ATOM 0 HG2 MET A 14 15.842 -9.524 7.673 1.00 25.21 H new ATOM 0 HG3 MET A 14 15.979 -7.781 7.555 1.00 25.21 H new ATOM 0 HE1 MET A 14 13.362 -9.773 10.396 1.00 30.35 H new ATOM 0 HE2 MET A 14 14.188 -10.711 9.129 1.00 30.35 H new ATOM 0 HE3 MET A 14 15.117 -9.596 10.159 1.00 30.35 H new