USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 31:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.209 15.190 8.485 1.00 0.00 N ATOM 2 CA GLY A 1 14.864 13.869 8.324 1.00 0.00 C ATOM 3 C GLY A 1 15.576 13.689 6.974 1.00 0.00 C ATOM 4 O GLY A 1 14.926 13.681 5.925 1.00 0.00 O ATOM 0 H1 GLY A 1 13.750 15.239 9.417 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.923 15.943 8.410 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.494 15.316 7.740 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.588 13.733 9.127 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.114 13.086 8.436 1.00 0.00 H new ATOM 9 N CYS A 2 16.903 13.514 7.002 1.00 0.00 N ATOM 10 CA CYS A 2 17.696 13.227 5.778 1.00 0.00 C ATOM 11 C CYS A 2 17.722 11.713 5.390 1.00 0.00 C ATOM 12 O CYS A 2 18.024 10.845 6.217 1.00 0.00 O ATOM 13 CB CYS A 2 19.105 13.824 5.969 1.00 0.00 C ATOM 14 SG CYS A 2 19.017 15.623 5.983 1.00 0.00 S ATOM 0 H CYS A 2 17.460 13.564 7.855 1.00 0.00 H new ATOM 0 HA CYS A 2 17.212 13.701 4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.537 13.466 6.904 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.762 13.490 5.166 1.00 0.00 H new ATOM 19 N CYS A 3 17.381 11.410 4.126 1.00 0.00 N ATOM 20 CA CYS A 3 17.325 10.023 3.594 1.00 0.00 C ATOM 21 C CYS A 3 17.548 9.991 2.042 1.00 0.00 C ATOM 22 O CYS A 3 18.630 10.380 1.586 1.00 0.00 O ATOM 23 CB CYS A 3 16.104 9.277 4.202 1.00 0.00 C ATOM 24 SG CYS A 3 14.495 10.121 4.154 1.00 0.00 S ATOM 0 H CYS A 3 17.134 12.119 3.435 1.00 0.00 H new ATOM 0 HA CYS A 3 18.169 9.420 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.000 8.324 3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.333 9.049 5.243 1.00 0.00 H new ATOM 29 N SER A 4 16.595 9.511 1.219 1.00 0.00 N ATOM 30 CA SER A 4 16.790 9.367 -0.255 1.00 0.00 C ATOM 31 C SER A 4 16.849 10.725 -1.049 1.00 0.00 C ATOM 32 O SER A 4 15.856 11.440 -1.196 1.00 0.00 O ATOM 33 CB SER A 4 15.751 8.368 -0.815 1.00 0.00 C ATOM 34 OG SER A 4 14.416 8.875 -0.791 1.00 0.00 O ATOM 0 H SER A 4 15.675 9.213 1.543 1.00 0.00 H new ATOM 0 HA SER A 4 17.788 8.959 -0.412 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.018 8.112 -1.841 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.793 7.446 -0.235 1.00 0.00 H new ATOM 0 HG SER A 4 14.433 9.848 -0.909 1.00 0.00 H new ATOM 40 N ASP A 5 18.044 11.068 -1.555 1.00 0.00 N ATOM 41 CA ASP A 5 18.408 12.451 -1.999 1.00 0.00 C ATOM 42 C ASP A 5 17.531 13.174 -3.082 1.00 0.00 C ATOM 43 O ASP A 5 17.392 14.399 -3.029 1.00 0.00 O ATOM 44 CB ASP A 5 19.884 12.337 -2.460 1.00 0.00 C ATOM 45 CG ASP A 5 20.670 13.639 -2.501 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.389 14.025 -1.588 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.515 14.302 -3.675 1.00 0.00 O ATOM 0 H ASP A 5 18.802 10.397 -1.675 1.00 0.00 H new ATOM 0 HA ASP A 5 18.223 13.110 -1.151 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.400 11.645 -1.795 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.900 11.894 -3.456 1.00 0.00 H new ATOM 53 N ALA A 6 16.968 12.452 -4.065 1.00 0.00 N ATOM 54 CA ALA A 6 15.958 13.007 -5.011 1.00 0.00 C ATOM 55 C ALA A 6 14.696 13.716 -4.398 1.00 0.00 C ATOM 56 O ALA A 6 14.259 14.745 -4.921 1.00 0.00 O ATOM 57 CB ALA A 6 15.569 11.834 -5.929 1.00 0.00 C ATOM 0 H ALA A 6 17.192 11.471 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 6 16.421 13.843 -5.535 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.827 12.169 -6.653 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.453 11.475 -6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 6 15.151 11.026 -5.329 1.00 0.00 H new ATOM 63 N ARG A 7 14.128 13.187 -3.304 1.00 0.00 N ATOM 64 CA ARG A 7 12.883 13.721 -2.671 1.00 0.00 C ATOM 65 C ARG A 7 13.045 14.034 -1.150 1.00 0.00 C ATOM 66 O ARG A 7 12.791 15.165 -0.728 1.00 0.00 O ATOM 67 CB ARG A 7 11.692 12.768 -2.983 1.00 0.00 C ATOM 68 CG ARG A 7 11.337 12.556 -4.475 1.00 0.00 C ATOM 69 CD ARG A 7 10.922 13.847 -5.201 1.00 0.00 C ATOM 70 NE ARG A 7 10.690 13.589 -6.644 1.00 0.00 N ATOM 71 CZ ARG A 7 11.529 13.870 -7.635 1.00 0.00 C ATOM 72 NH1 ARG A 7 12.715 14.371 -7.484 1.00 0.00 N ATOM 73 NH2 ARG A 7 11.129 13.629 -8.827 1.00 0.00 N ATOM 0 H ARG A 7 14.510 12.374 -2.821 1.00 0.00 H new ATOM 0 HA ARG A 7 12.666 14.693 -3.114 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.913 11.795 -2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.808 13.153 -2.475 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.197 12.123 -4.986 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.525 11.832 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.015 14.249 -4.748 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.699 14.602 -5.082 1.00 0.00 H new ATOM 0 HE ARG A 7 9.803 13.155 -6.899 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.066 14.579 -6.549 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.298 14.558 -8.300 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.200 13.237 -8.984 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.739 13.829 -9.620 1.00 0.00 H new ATOM 86 N CYS A 8 13.488 13.070 -0.331 1.00 0.00 N ATOM 87 CA CYS A 8 13.928 13.333 1.061 1.00 0.00 C ATOM 88 C CYS A 8 15.275 14.127 1.165 1.00 0.00 C ATOM 89 O CYS A 8 16.074 14.205 0.222 1.00 0.00 O ATOM 90 CB CYS A 8 13.960 11.932 1.697 1.00 0.00 C ATOM 91 SG CYS A 8 14.499 11.981 3.413 1.00 0.00 S ATOM 0 H CYS A 8 13.554 12.090 -0.605 1.00 0.00 H new ATOM 0 HA CYS A 8 13.253 14.005 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 8 12.967 11.486 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.630 11.290 1.125 1.00 0.00 H new ATOM 96 N ALA A 9 15.494 14.782 2.315 1.00 0.00 N ATOM 97 CA ALA A 9 16.616 15.731 2.486 1.00 0.00 C ATOM 98 C ALA A 9 18.054 15.116 2.485 1.00 0.00 C ATOM 99 O ALA A 9 18.286 13.927 2.719 1.00 0.00 O ATOM 100 CB ALA A 9 16.320 16.502 3.788 1.00 0.00 C ATOM 0 H ALA A 9 14.910 14.675 3.145 1.00 0.00 H new ATOM 0 HA ALA A 9 16.653 16.376 1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.116 17.223 3.973 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.370 17.027 3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.265 15.801 4.621 1.00 0.00 H new ATOM 106 N TRP A 10 19.028 15.993 2.263 1.00 0.00 N ATOM 107 CA TRP A 10 20.448 15.768 2.650 1.00 0.00 C ATOM 108 C TRP A 10 21.027 16.801 3.688 1.00 0.00 C ATOM 109 O TRP A 10 22.012 16.477 4.358 1.00 0.00 O ATOM 110 CB TRP A 10 21.275 15.624 1.350 1.00 0.00 C ATOM 111 CG TRP A 10 21.443 16.880 0.483 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.420 17.874 0.665 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.715 17.270 -0.621 1.00 0.00 C ATOM 114 NE1 TRP A 10 22.352 18.862 -0.336 1.00 0.00 N ATOM 115 CE2 TRP A 10 21.286 18.465 -1.122 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.577 16.698 -1.243 1.00 0.00 C ATOM 117 CZ2 TRP A 10 20.746 19.077 -2.275 1.00 0.00 C ATOM 118 CZ3 TRP A 10 19.068 17.315 -2.386 1.00 0.00 C ATOM 119 CH2 TRP A 10 19.644 18.483 -2.896 1.00 0.00 C ATOM 0 H TRP A 10 18.870 16.892 1.807 1.00 0.00 H new ATOM 0 HA TRP A 10 20.515 14.842 3.222 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.268 15.264 1.619 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.811 14.851 0.738 1.00 0.00 H new ATOM 0 HD1 TRP A 10 23.136 17.879 1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.950 19.680 -0.454 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.116 15.807 -0.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 21.176 19.986 -2.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.214 16.883 -2.886 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.230 18.934 -3.786 1.00 0.00 H new ATOM 130 N ARG A 11 20.452 18.010 3.837 1.00 0.00 N ATOM 131 CA ARG A 11 20.920 19.050 4.793 1.00 0.00 C ATOM 132 C ARG A 11 20.279 18.899 6.216 1.00 0.00 C ATOM 133 O ARG A 11 19.161 19.359 6.470 1.00 0.00 O ATOM 134 CB ARG A 11 20.604 20.432 4.154 1.00 0.00 C ATOM 135 CG ARG A 11 21.521 20.827 2.975 1.00 0.00 C ATOM 136 CD ARG A 11 21.276 22.262 2.492 1.00 0.00 C ATOM 137 NE ARG A 11 22.323 22.652 1.510 1.00 0.00 N ATOM 138 CZ ARG A 11 22.193 22.668 0.187 1.00 0.00 C ATOM 139 NH1 ARG A 11 21.117 22.317 -0.447 1.00 0.00 N ATOM 140 NH2 ARG A 11 23.202 23.072 -0.498 1.00 0.00 N ATOM 0 H ARG A 11 19.640 18.302 3.294 1.00 0.00 H new ATOM 0 HA ARG A 11 21.991 18.942 4.962 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.571 20.428 3.806 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.678 21.198 4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.563 20.723 3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.360 20.136 2.147 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.290 22.337 2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.287 22.947 3.340 1.00 0.00 H new ATOM 0 HE ARG A 11 23.227 22.934 1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.298 22.003 0.073 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.090 22.355 -1.466 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.057 23.363 -0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.148 23.101 -1.516 1.00 0.00 H new ATOM 153 N CYS A 12 21.005 18.259 7.147 1.00 0.00 N ATOM 154 CA CYS A 12 20.571 18.077 8.556 1.00 0.00 C ATOM 155 C CYS A 12 21.707 18.521 9.535 1.00 0.00 C ATOM 156 O CYS A 12 22.624 17.778 9.889 1.00 0.00 O ATOM 157 CB CYS A 12 20.164 16.595 8.710 1.00 0.00 C ATOM 158 SG CYS A 12 18.627 16.269 7.828 1.00 0.00 S ATOM 0 H CYS A 12 21.917 17.848 6.949 1.00 0.00 H new ATOM 0 HA CYS A 12 19.716 18.704 8.808 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.955 15.952 8.324 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.043 16.353 9.766 1.00 0.00 H new HETATM 163 N NH2 A 13 21.716 19.745 10.013 1.00 0.00 N TER 166 NH2 A 13