USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 SER OG : rot -17:sc= 1.82 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.874 0.899 0.420 1.00 0.00 N ATOM 24 CA LEU A 3 0.625 0.545 -0.974 1.00 0.00 C ATOM 25 C LEU A 3 -0.733 1.070 -1.440 1.00 0.00 C ATOM 26 O LEU A 3 -1.634 1.287 -0.630 1.00 0.00 O ATOM 27 CB LEU A 3 0.689 -0.973 -1.156 1.00 0.00 C ATOM 28 CG LEU A 3 2.058 -1.517 -1.567 1.00 0.00 C ATOM 29 CD1 LEU A 3 3.038 -1.429 -0.407 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.937 -2.952 -2.059 1.00 0.00 C ATOM 0 HA LEU A 3 1.400 1.011 -1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.391 -1.449 -0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.042 -1.265 -1.910 1.00 0.00 H new ATOM 0 HG LEU A 3 2.440 -0.906 -2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.006 -1.821 -0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.148 -0.388 -0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.662 -2.015 0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.921 -3.322 -2.347 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.533 -3.577 -1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.270 -2.986 -2.920 1.00 0.00 H new ATOM 42 N PRO A 4 -0.896 1.278 -2.759 1.00 0.00 N ATOM 43 CA PRO A 4 -2.151 1.776 -3.334 1.00 0.00 C ATOM 44 C PRO A 4 -3.335 0.884 -2.985 1.00 0.00 C ATOM 45 O PRO A 4 -4.464 1.353 -2.846 1.00 0.00 O ATOM 46 CB PRO A 4 -1.892 1.745 -4.844 1.00 0.00 C ATOM 47 CG PRO A 4 -0.410 1.793 -4.977 1.00 0.00 C ATOM 48 CD PRO A 4 0.127 1.041 -3.794 1.00 0.00 C ATOM 0 HA PRO A 4 -2.409 2.764 -2.953 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.301 0.842 -5.297 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.362 2.592 -5.343 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.086 1.336 -5.912 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.050 2.822 -4.983 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.244 -0.021 -4.010 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.105 1.414 -3.488 1.00 0.00 H new ATOM 56 N TRP A 5 -3.063 -0.408 -2.846 1.00 0.00 N ATOM 57 CA TRP A 5 -4.098 -1.379 -2.513 1.00 0.00 C ATOM 58 C TRP A 5 -3.916 -1.891 -1.088 1.00 0.00 C ATOM 59 O TRP A 5 -4.224 -3.044 -0.786 1.00 0.00 O ATOM 60 CB TRP A 5 -4.076 -2.552 -3.500 1.00 0.00 C ATOM 61 CG TRP A 5 -2.734 -2.789 -4.129 1.00 0.00 C ATOM 62 CD1 TRP A 5 -1.618 -3.278 -3.516 1.00 0.00 C ATOM 63 CD2 TRP A 5 -2.368 -2.541 -5.491 1.00 0.00 C ATOM 64 NE1 TRP A 5 -0.581 -3.356 -4.414 1.00 0.00 N ATOM 65 CE2 TRP A 5 -1.017 -2.909 -5.634 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.053 -2.046 -6.604 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -0.339 -2.798 -6.845 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.379 -1.936 -7.805 1.00 0.00 C ATOM 69 CH2 TRP A 5 -1.034 -2.311 -7.918 1.00 0.00 C ATOM 0 H TRP A 5 -2.132 -0.808 -2.959 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.065 -0.881 -2.584 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.388 -3.458 -2.980 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -4.808 -2.367 -4.286 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.558 -3.563 -2.476 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.360 -3.692 -4.207 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.090 -1.755 -6.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.698 -3.086 -6.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.898 -1.554 -8.672 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.536 -2.214 -8.871 1.00 0.00 H new ATOM 80 N SER A 6 -3.413 -1.022 -0.217 1.00 0.00 N ATOM 81 CA SER A 6 -3.186 -1.375 1.179 1.00 0.00 C ATOM 82 C SER A 6 -2.175 -2.510 1.302 1.00 0.00 C ATOM 83 O SER A 6 -2.419 -3.628 0.847 1.00 0.00 O ATOM 84 CB SER A 6 -4.502 -1.770 1.851 1.00 0.00 C ATOM 85 OG SER A 6 -4.811 -3.134 1.615 1.00 0.00 O ATOM 0 H SER A 6 -3.154 -0.065 -0.455 1.00 0.00 H new ATOM 0 HA SER A 6 -2.779 -0.499 1.683 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.433 -1.591 2.924 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.309 -1.141 1.474 1.00 0.00 H new ATOM 0 HG SER A 6 -4.278 -3.464 0.862 1.00 0.00 H new ATOM 91 N ASP A 7 -1.040 -2.213 1.925 1.00 0.00 N ATOM 92 CA ASP A 7 0.014 -3.201 2.118 1.00 0.00 C ATOM 93 C ASP A 7 1.172 -2.603 2.910 1.00 0.00 C ATOM 94 O ASP A 7 1.670 -1.526 2.581 1.00 0.00 O ATOM 95 CB ASP A 7 0.513 -3.722 0.767 1.00 0.00 C ATOM 96 CG ASP A 7 0.526 -5.236 0.700 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.373 -5.865 1.296 1.00 0.00 O ATOM 98 OD2 ASP A 7 1.436 -5.794 0.051 1.00 0.00 O ATOM 0 H ASP A 7 -0.826 -1.291 2.306 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.400 -4.035 2.684 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.123 -3.331 -0.027 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.519 -3.344 0.584 1.00 0.00 H new ATOM 103 N GLY A 8 1.589 -3.308 3.957 1.00 0.00 N ATOM 104 CA GLY A 8 2.681 -2.834 4.788 1.00 0.00 C ATOM 105 C GLY A 8 3.961 -2.607 4.005 1.00 0.00 C ATOM 106 O GLY A 8 4.450 -1.480 3.928 1.00 0.00 O ATOM 0 H GLY A 8 1.189 -4.201 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.386 -1.902 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.869 -3.558 5.581 1.00 0.00 H new ATOM 110 N PRO A 9 4.535 -3.667 3.409 1.00 0.00 N ATOM 111 CA PRO A 9 5.773 -3.565 2.630 1.00 0.00 C ATOM 112 C PRO A 9 5.699 -2.479 1.562 1.00 0.00 C ATOM 113 O PRO A 9 5.310 -2.738 0.423 1.00 0.00 O ATOM 114 CB PRO A 9 5.920 -4.951 1.980 1.00 0.00 C ATOM 115 CG PRO A 9 4.611 -5.639 2.196 1.00 0.00 C ATOM 116 CD PRO A 9 4.031 -5.046 3.445 1.00 0.00 C ATOM 0 HA PRO A 9 6.620 -3.290 3.259 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.146 -4.863 0.917 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.737 -5.512 2.434 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.945 -5.486 1.346 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.749 -6.715 2.303 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.942 -5.080 3.442 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.363 -5.576 4.338 1.00 0.00 H new ATOM 124 N CYS A 10 6.076 -1.261 1.939 1.00 0.00 N ATOM 125 CA CYS A 10 6.054 -0.132 1.016 1.00 0.00 C ATOM 126 C CYS A 10 7.086 -0.317 -0.093 1.00 0.00 C ATOM 127 O CYS A 10 6.689 -0.704 -1.211 1.00 0.00 O ATOM 128 CB CYS A 10 6.321 1.174 1.770 1.00 0.00 C ATOM 129 SG CYS A 10 4.897 2.311 1.818 1.00 0.00 S ATOM 130 OXT CYS A 10 8.283 -0.071 0.167 1.00 0.00 O ATOM 0 H CYS A 10 6.401 -1.031 2.878 1.00 0.00 H new ATOM 0 HA CYS A 10 5.065 -0.083 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.617 0.937 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.164 1.684 1.304 1.00 0.00 H new ATOM 0 HG CYS A 10 5.220 3.383 2.478 1.00 0.00 H new