USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 167:sc= -0.0362 (180deg=-0.212) USER MOD Single : A 6 SER OG : rot -3:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.610 5.555 4.164 1.00 0.00 N ATOM 2 CA ALA A 1 3.027 5.450 2.742 1.00 0.00 C ATOM 3 C ALA A 1 2.754 4.053 2.194 1.00 0.00 C ATOM 4 O ALA A 1 3.484 3.559 1.335 1.00 0.00 O ATOM 5 CB ALA A 1 4.502 5.794 2.599 1.00 0.00 C ATOM 0 H1 ALA A 1 3.000 6.426 4.577 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.572 5.579 4.220 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.966 4.733 4.692 1.00 0.00 H new ATOM 0 HA ALA A 1 2.440 6.162 2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.795 5.713 1.552 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.673 6.813 2.946 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.096 5.103 3.196 1.00 0.00 H new ATOM 13 N CYS A 2 1.697 3.422 2.697 1.00 0.00 N ATOM 14 CA CYS A 2 1.322 2.090 2.267 1.00 0.00 C ATOM 15 C CYS A 2 0.455 2.143 1.013 1.00 0.00 C ATOM 16 O CYS A 2 -0.034 3.206 0.629 1.00 0.00 O ATOM 17 CB CYS A 2 0.576 1.392 3.400 1.00 0.00 C ATOM 18 SG CYS A 2 1.354 -0.153 3.968 1.00 0.00 S ATOM 0 H CYS A 2 1.084 3.821 3.408 1.00 0.00 H new ATOM 0 HA CYS A 2 2.224 1.529 2.022 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.497 2.077 4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.440 1.174 3.071 1.00 0.00 H new ATOM 23 N LEU A 3 0.269 0.991 0.376 1.00 0.00 N ATOM 24 CA LEU A 3 -0.539 0.913 -0.836 1.00 0.00 C ATOM 25 C LEU A 3 -2.003 0.614 -0.502 1.00 0.00 C ATOM 26 O LEU A 3 -2.302 -0.372 0.171 1.00 0.00 O ATOM 27 CB LEU A 3 0.016 -0.161 -1.773 1.00 0.00 C ATOM 28 CG LEU A 3 0.475 0.347 -3.140 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.403 -0.662 -3.799 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.724 0.633 -4.031 1.00 0.00 C ATOM 0 H LEU A 3 0.666 0.101 0.678 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.494 1.880 -1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.858 -0.650 -1.283 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.750 -0.921 -1.924 1.00 0.00 H new ATOM 0 HG LEU A 3 1.026 1.277 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.720 -0.284 -4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.278 -0.818 -3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.877 -1.608 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.379 0.994 -5.000 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.301 -0.281 -4.169 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.352 1.392 -3.564 1.00 0.00 H new ATOM 42 N PRO A 4 -2.938 1.464 -0.969 1.00 0.00 N ATOM 43 CA PRO A 4 -4.373 1.280 -0.714 1.00 0.00 C ATOM 44 C PRO A 4 -4.878 -0.076 -1.193 1.00 0.00 C ATOM 45 O PRO A 4 -5.686 -0.723 -0.527 1.00 0.00 O ATOM 46 CB PRO A 4 -5.030 2.397 -1.529 1.00 0.00 C ATOM 47 CG PRO A 4 -3.968 3.427 -1.690 1.00 0.00 C ATOM 48 CD PRO A 4 -2.676 2.668 -1.779 1.00 0.00 C ATOM 0 HA PRO A 4 -4.599 1.316 0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.375 2.030 -2.496 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.900 2.803 -1.013 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.134 4.024 -2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.960 4.116 -0.846 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.428 2.414 -2.810 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.841 3.246 -1.383 1.00 0.00 H new ATOM 56 N TRP A 5 -4.398 -0.493 -2.358 1.00 0.00 N ATOM 57 CA TRP A 5 -4.799 -1.768 -2.944 1.00 0.00 C ATOM 58 C TRP A 5 -4.099 -2.929 -2.245 1.00 0.00 C ATOM 59 O TRP A 5 -4.620 -4.044 -2.196 1.00 0.00 O ATOM 60 CB TRP A 5 -4.486 -1.792 -4.445 1.00 0.00 C ATOM 61 CG TRP A 5 -4.461 -0.431 -5.080 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.465 0.094 -5.850 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.473 0.580 -4.990 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.796 1.366 -6.251 1.00 0.00 N ATOM 65 CE2 TRP A 5 -5.023 1.687 -5.736 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.715 0.657 -4.354 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.773 2.854 -5.863 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.457 1.817 -4.481 1.00 0.00 C ATOM 69 CH2 TRP A 5 -6.985 2.901 -5.230 1.00 0.00 C ATOM 0 H TRP A 5 -3.728 0.034 -2.918 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.875 -1.879 -2.807 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.519 -2.272 -4.598 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.230 -2.406 -4.952 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.549 -0.416 -6.107 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.221 1.972 -6.837 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.088 -0.174 -3.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.411 3.692 -6.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.418 1.888 -3.993 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.590 3.792 -5.310 1.00 0.00 H new ATOM 80 N SER A 6 -2.917 -2.658 -1.704 1.00 0.00 N ATOM 81 CA SER A 6 -2.142 -3.674 -1.003 1.00 0.00 C ATOM 82 C SER A 6 -1.045 -3.024 -0.168 1.00 0.00 C ATOM 83 O SER A 6 0.000 -2.643 -0.693 1.00 0.00 O ATOM 84 CB SER A 6 -1.528 -4.660 -1.998 1.00 0.00 C ATOM 85 OG SER A 6 -2.530 -5.426 -2.643 1.00 0.00 O ATOM 0 H SER A 6 -2.473 -1.740 -1.738 1.00 0.00 H new ATOM 0 HA SER A 6 -2.813 -4.219 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.947 -4.116 -2.742 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.837 -5.324 -1.478 1.00 0.00 H new ATOM 0 HG SER A 6 -3.407 -5.195 -2.273 1.00 0.00 H new ATOM 91 N ASP A 7 -1.298 -2.892 1.133 1.00 0.00 N ATOM 92 CA ASP A 7 -0.341 -2.277 2.055 1.00 0.00 C ATOM 93 C ASP A 7 1.097 -2.671 1.723 1.00 0.00 C ATOM 94 O ASP A 7 1.910 -1.822 1.355 1.00 0.00 O ATOM 95 CB ASP A 7 -0.667 -2.663 3.503 1.00 0.00 C ATOM 96 CG ASP A 7 -1.180 -4.085 3.631 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.869 -4.910 2.747 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.892 -4.374 4.616 1.00 0.00 O ATOM 0 H ASP A 7 -2.162 -3.204 1.576 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.428 -1.196 1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.228 -2.548 4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.414 -1.975 3.898 1.00 0.00 H new ATOM 103 N GLY A 8 1.403 -3.959 1.854 1.00 0.00 N ATOM 104 CA GLY A 8 2.742 -4.443 1.563 1.00 0.00 C ATOM 105 C GLY A 8 3.826 -3.604 2.220 1.00 0.00 C ATOM 106 O GLY A 8 4.035 -3.699 3.429 1.00 0.00 O ATOM 0 H GLY A 8 0.746 -4.678 2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.832 -5.475 1.902 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.896 -4.447 0.484 1.00 0.00 H new ATOM 110 N PRO A 9 4.538 -2.766 1.445 1.00 0.00 N ATOM 111 CA PRO A 9 5.604 -1.913 1.981 1.00 0.00 C ATOM 112 C PRO A 9 5.061 -0.808 2.881 1.00 0.00 C ATOM 113 O PRO A 9 4.544 0.200 2.400 1.00 0.00 O ATOM 114 CB PRO A 9 6.250 -1.315 0.730 1.00 0.00 C ATOM 115 CG PRO A 9 5.182 -1.357 -0.307 1.00 0.00 C ATOM 116 CD PRO A 9 4.363 -2.582 -0.008 1.00 0.00 C ATOM 0 HA PRO A 9 6.299 -2.475 2.605 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.588 -0.294 0.909 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.123 -1.890 0.422 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.567 -0.458 -0.270 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.611 -1.409 -1.308 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.315 -2.438 -0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.717 -3.448 -0.568 1.00 0.00 H new ATOM 124 N CYS A 10 5.182 -1.005 4.190 1.00 0.00 N ATOM 125 CA CYS A 10 4.704 -0.025 5.158 1.00 0.00 C ATOM 126 C CYS A 10 5.838 0.433 6.070 1.00 0.00 C ATOM 127 O CYS A 10 6.196 1.628 6.012 1.00 0.00 O ATOM 128 CB CYS A 10 3.565 -0.616 5.993 1.00 0.00 C ATOM 129 SG CYS A 10 1.990 0.287 5.845 1.00 0.00 S ATOM 130 OXT CYS A 10 6.357 -0.408 6.834 1.00 0.00 O ATOM 0 H CYS A 10 5.607 -1.834 4.604 1.00 0.00 H new ATOM 0 HA CYS A 10 4.330 0.840 4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.408 -1.652 5.692 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.866 -0.631 7.040 1.00 0.00 H new TER 135 CYS A 10