USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 49 hydrogens (10 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 NoAdj-H: A 4 DTR HN2 : A 4 DTR N : A 3 PRO C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0672 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.440 -0.258 0.160 1.00 42.25 N ATOM 2 CA GLY A 1 2.273 -0.390 -1.021 1.00 70.55 C ATOM 3 C GLY A 1 1.688 -1.351 -2.038 1.00 45.12 C ATOM 4 O GLY A 1 0.497 -1.658 -1.999 1.00 73.34 O ATOM 0 H1 GLY A 1 1.242 0.748 0.334 1.00 42.25 H new ATOM 0 H2 GLY A 1 0.545 -0.767 0.012 1.00 42.25 H new ATOM 0 H3 GLY A 1 1.935 -0.660 0.981 1.00 42.25 H new ATOM 0 HA2 GLY A 1 2.402 0.589 -1.483 1.00 70.55 H new ATOM 0 HA3 GLY A 1 3.264 -0.736 -0.726 1.00 70.55 H new ATOM 8 N CYS A 2 2.528 -1.825 -2.952 1.00 70.44 N ATOM 9 CA CYS A 2 2.088 -2.755 -3.986 1.00 3.21 C ATOM 10 C CYS A 2 2.724 -4.128 -3.788 1.00 74.15 C ATOM 11 O CYS A 2 3.792 -4.266 -3.193 1.00 2.44 O ATOM 12 CB CYS A 2 2.441 -2.212 -5.372 1.00 72.34 C ATOM 13 SG CYS A 2 2.026 -0.454 -5.610 1.00 63.44 S ATOM 0 H CYS A 2 3.517 -1.581 -2.998 1.00 70.44 H new ATOM 0 HA CYS A 2 1.006 -2.861 -3.909 1.00 3.21 H new ATOM 0 HB2 CYS A 2 3.509 -2.348 -5.543 1.00 72.34 H new ATOM 0 HB3 CYS A 2 1.920 -2.803 -6.125 1.00 72.34 H new ATOM 18 N PRO A 3 2.052 -5.170 -4.300 1.00 54.15 N ATOM 19 CA PRO A 3 2.531 -6.551 -4.194 1.00 45.00 C ATOM 20 C PRO A 3 3.768 -6.802 -5.050 1.00 22.52 C ATOM 21 O PRO A 3 3.658 -6.823 -6.275 1.00 2.22 O ATOM 22 CB PRO A 3 1.349 -7.378 -4.706 1.00 45.34 C ATOM 23 CG PRO A 3 0.604 -6.455 -5.608 1.00 4.00 C ATOM 24 CD PRO A 3 0.772 -5.080 -5.023 1.00 52.22 C ATOM 0 HA PRO A 3 2.833 -6.800 -3.177 1.00 45.00 H new ATOM 0 HB2 PRO A 3 1.688 -8.265 -5.240 1.00 45.34 H new ATOM 0 HB3 PRO A 3 0.721 -7.722 -3.884 1.00 45.34 H new ATOM 0 HG2 PRO A 3 0.999 -6.498 -6.623 1.00 4.00 H new ATOM 0 HG3 PRO A 3 -0.449 -6.729 -5.664 1.00 4.00 H new ATOM 0 HD2 PRO A 3 0.802 -4.314 -5.798 1.00 52.22 H new ATOM 0 HD3 PRO A 3 -0.050 -4.825 -4.354 1.00 52.22 H new HETATM 32 N DTR A 4 4.905 -6.987 -4.395 1.00 44.13 N HETATM 33 CA DTR A 4 6.147 -7.235 -5.108 1.00 21.23 C HETATM 34 CB DTR A 4 6.911 -8.406 -4.486 1.00 61.14 C HETATM 35 CG DTR A 4 7.619 -8.061 -3.174 1.00 73.43 C HETATM 36 CD1 DTR A 4 7.082 -7.952 -1.951 1.00 72.14 C HETATM 37 NE1 DTR A 4 8.035 -7.626 -1.008 1.00 53.41 N HETATM 38 CE2 DTR A 4 9.254 -7.520 -1.668 1.00 15.21 C HETATM 39 CZ2 DTR A 4 10.518 -7.210 -1.154 1.00 3.43 C HETATM 40 CH2 DTR A 4 11.573 -7.176 -2.074 1.00 21.43 C HETATM 41 CZ3 DTR A 4 11.326 -7.444 -3.415 1.00 31.50 C HETATM 42 CE3 DTR A 4 10.068 -7.756 -3.945 1.00 10.13 C HETATM 43 CD2 DTR A 4 9.024 -7.784 -3.003 1.00 5.51 C HETATM 44 C DTR A 4 6.953 -5.935 -5.120 1.00 42.22 C HETATM 45 O DTR A 4 8.181 -5.929 -5.215 1.00 54.13 O HETATM 0 HZ3 DTR A 4 12.171 -7.409 -4.103 1.00 31.50 H new HETATM 0 HZ2 DTR A 4 10.673 -7.006 -0.095 1.00 3.43 H new HETATM 0 HH2 DTR A 4 12.583 -6.940 -1.740 1.00 21.43 H new HETATM 0 HE3 DTR A 4 9.910 -7.961 -5.004 1.00 10.13 H new HETATM 0 HE1 DTR A 4 7.875 -7.488 -0.010 1.00 53.41 H new HETATM 0 HD1 DTR A 4 6.025 -8.102 -1.729 1.00 72.14 H new HETATM 0 HB3 DTR A 4 6.216 -9.226 -4.307 1.00 61.14 H new HETATM 0 HB2 DTR A 4 7.650 -8.766 -5.202 1.00 61.14 H new HETATM 0 HA DTR A 4 5.948 -7.531 -6.138 1.00 21.23 H new HETATM 0 H DTR A 4 4.652 -7.566 -3.594 1.00 44.13 H new ATOM 56 N ASP A 5 6.230 -4.825 -5.021 1.00 51.02 N ATOM 57 CA ASP A 5 6.851 -3.505 -5.017 1.00 71.54 C ATOM 58 C ASP A 5 6.349 -2.672 -3.842 1.00 63.22 C ATOM 59 O ASP A 5 5.489 -1.804 -3.988 1.00 14.04 O ATOM 60 CB ASP A 5 6.564 -2.780 -6.333 1.00 11.53 C ATOM 61 CG ASP A 5 7.531 -1.640 -6.588 1.00 71.21 C ATOM 62 OD1 ASP A 5 8.649 -1.675 -6.033 1.00 65.23 O ATOM 63 OD2 ASP A 5 7.170 -0.714 -7.343 1.00 53.04 O ATOM 0 H ASP A 5 5.213 -4.813 -4.942 1.00 51.02 H new ATOM 0 HA ASP A 5 7.928 -3.637 -4.911 1.00 71.54 H new ATOM 0 HB2 ASP A 5 6.620 -3.492 -7.157 1.00 11.53 H new ATOM 0 HB3 ASP A 5 5.546 -2.392 -6.316 1.00 11.53 H new ATOM 68 N PRO A 6 6.898 -2.942 -2.648 1.00 42.33 N ATOM 69 CA PRO A 6 6.521 -2.228 -1.425 1.00 22.14 C ATOM 70 C PRO A 6 6.999 -0.780 -1.427 1.00 62.12 C ATOM 71 O PRO A 6 6.636 0.005 -0.551 1.00 23.41 O ATOM 72 CB PRO A 6 7.225 -3.021 -0.320 1.00 75.44 C ATOM 73 CG PRO A 6 8.383 -3.669 -0.998 1.00 54.31 C ATOM 74 CD PRO A 6 7.930 -3.963 -2.401 1.00 75.34 C ATOM 0 HA PRO A 6 5.439 -2.170 -1.305 1.00 22.14 H new ATOM 0 HB2 PRO A 6 7.554 -2.368 0.488 1.00 75.44 H new ATOM 0 HB3 PRO A 6 6.559 -3.762 0.121 1.00 75.44 H new ATOM 0 HG2 PRO A 6 9.253 -3.012 -0.998 1.00 54.31 H new ATOM 0 HG3 PRO A 6 8.675 -4.584 -0.482 1.00 54.31 H new ATOM 0 HD2 PRO A 6 8.751 -3.884 -3.113 1.00 75.34 H new ATOM 0 HD3 PRO A 6 7.527 -4.972 -2.490 1.00 75.34 H new ATOM 82 N TRP A 7 7.814 -0.433 -2.417 1.00 31.11 N ATOM 83 CA TRP A 7 8.341 0.922 -2.533 1.00 61.10 C ATOM 84 C TRP A 7 7.741 1.638 -3.738 1.00 64.01 C ATOM 85 O TRP A 7 8.251 2.669 -4.177 1.00 42.30 O ATOM 86 CB TRP A 7 9.866 0.890 -2.650 1.00 71.32 C ATOM 87 CG TRP A 7 10.561 0.795 -1.326 1.00 5.20 C ATOM 88 CD1 TRP A 7 11.458 -0.159 -0.937 1.00 75.32 C ATOM 89 CD2 TRP A 7 10.416 1.688 -0.216 1.00 63.01 C ATOM 90 NE1 TRP A 7 11.878 0.086 0.348 1.00 42.43 N ATOM 91 CE2 TRP A 7 11.255 1.214 0.812 1.00 51.31 C ATOM 92 CE3 TRP A 7 9.662 2.842 0.009 1.00 55.34 C ATOM 93 CZ2 TRP A 7 11.357 1.855 2.044 1.00 54.22 C ATOM 94 CZ3 TRP A 7 9.763 3.477 1.232 1.00 44.01 C ATOM 95 CH2 TRP A 7 10.606 2.983 2.237 1.00 41.25 C ATOM 0 H TRP A 7 8.124 -1.071 -3.150 1.00 31.11 H new ATOM 0 HA TRP A 7 8.064 1.471 -1.633 1.00 61.10 H new ATOM 0 HB2 TRP A 7 10.158 0.041 -3.267 1.00 71.32 H new ATOM 0 HB3 TRP A 7 10.203 1.790 -3.165 1.00 71.32 H new ATOM 0 HD1 TRP A 7 11.789 -0.985 -1.550 1.00 75.32 H new ATOM 0 HE1 TRP A 7 12.546 -0.480 0.872 1.00 42.43 H new ATOM 0 HE3 TRP A 7 9.011 3.231 -0.760 1.00 55.34 H new ATOM 0 HZ2 TRP A 7 12.006 1.476 2.820 1.00 54.22 H new ATOM 0 HZ3 TRP A 7 9.183 4.369 1.417 1.00 44.01 H new ATOM 0 HH2 TRP A 7 10.664 3.503 3.182 1.00 41.25 H new ATOM 106 N CYS A 8 6.656 1.085 -4.269 1.00 50.44 N ATOM 107 CA CYS A 8 5.986 1.671 -5.424 1.00 44.14 C ATOM 108 C CYS A 8 5.409 3.041 -5.081 1.00 43.55 C ATOM 109 O CYS A 8 5.029 3.297 -3.939 1.00 3.22 O ATOM 110 CB CYS A 8 4.873 0.746 -5.918 1.00 74.51 C ATOM 111 SG CYS A 8 3.420 0.679 -4.821 1.00 23.35 S ATOM 0 H CYS A 8 6.222 0.232 -3.918 1.00 50.44 H new ATOM 0 HA CYS A 8 6.724 1.795 -6.216 1.00 44.14 H new ATOM 0 HB2 CYS A 8 4.554 1.075 -6.907 1.00 74.51 H new ATOM 0 HB3 CYS A 8 5.276 -0.261 -6.032 1.00 74.51 H new TER 116 CYS A 8