USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.362 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.484 6.981 3.102 1.00 0.00 N ATOM 2 CA ALA A 1 2.246 6.160 3.087 1.00 0.00 C ATOM 3 C ALA A 1 2.327 5.066 2.028 1.00 0.00 C ATOM 4 O ALA A 1 2.703 5.323 0.884 1.00 0.00 O ATOM 5 CB ALA A 1 1.031 7.043 2.842 1.00 0.00 C ATOM 0 H1 ALA A 1 3.403 7.718 3.831 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.301 6.373 3.313 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.616 7.427 2.172 1.00 0.00 H new ATOM 0 HA ALA A 1 2.145 5.681 4.061 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.131 6.429 2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.956 7.786 3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.135 7.547 1.881 1.00 0.00 H new ATOM 13 N CYS A 2 1.973 3.845 2.417 1.00 0.00 N ATOM 14 CA CYS A 2 2.004 2.714 1.513 1.00 0.00 C ATOM 15 C CYS A 2 0.697 2.603 0.730 1.00 0.00 C ATOM 16 O CYS A 2 -0.078 3.557 0.662 1.00 0.00 O ATOM 17 CB CYS A 2 2.261 1.442 2.314 1.00 0.00 C ATOM 18 SG CYS A 2 3.761 0.534 1.819 1.00 0.00 S ATOM 0 H CYS A 2 1.660 3.619 3.361 1.00 0.00 H new ATOM 0 HA CYS A 2 2.808 2.857 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.339 1.701 3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.400 0.782 2.211 1.00 0.00 H new ATOM 23 N LEU A 3 0.460 1.437 0.135 1.00 0.00 N ATOM 24 CA LEU A 3 -0.753 1.211 -0.646 1.00 0.00 C ATOM 25 C LEU A 3 -1.624 0.136 0.004 1.00 0.00 C ATOM 26 O LEU A 3 -1.289 -1.046 -0.040 1.00 0.00 O ATOM 27 CB LEU A 3 -0.407 0.790 -2.082 1.00 0.00 C ATOM 28 CG LEU A 3 1.088 0.679 -2.402 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.293 0.108 -3.796 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.767 2.033 -2.276 1.00 0.00 C ATOM 0 H LEU A 3 1.090 0.636 0.178 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.307 2.149 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.874 -0.174 -2.281 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.854 1.508 -2.769 1.00 0.00 H new ATOM 0 HG LEU A 3 1.543 0.001 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.360 0.036 -4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.844 -0.884 -3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.822 0.762 -4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.827 1.931 -2.507 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.309 2.736 -2.972 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.652 2.404 -1.258 1.00 0.00 H new ATOM 42 N PRO A 4 -2.758 0.525 0.612 1.00 0.00 N ATOM 43 CA PRO A 4 -3.665 -0.429 1.260 1.00 0.00 C ATOM 44 C PRO A 4 -4.080 -1.555 0.320 1.00 0.00 C ATOM 45 O PRO A 4 -3.799 -2.727 0.574 1.00 0.00 O ATOM 46 CB PRO A 4 -4.877 0.428 1.637 1.00 0.00 C ATOM 47 CG PRO A 4 -4.344 1.815 1.738 1.00 0.00 C ATOM 48 CD PRO A 4 -3.251 1.911 0.712 1.00 0.00 C ATOM 0 HA PRO A 4 -3.198 -0.923 2.112 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.661 0.359 0.882 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.314 0.102 2.581 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.126 2.549 1.545 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.959 2.014 2.738 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.628 2.274 -0.244 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.464 2.597 1.026 1.00 0.00 H new ATOM 56 N TRP A 5 -4.749 -1.188 -0.767 1.00 0.00 N ATOM 57 CA TRP A 5 -5.208 -2.162 -1.756 1.00 0.00 C ATOM 58 C TRP A 5 -4.042 -2.978 -2.312 1.00 0.00 C ATOM 59 O TRP A 5 -4.224 -4.108 -2.764 1.00 0.00 O ATOM 60 CB TRP A 5 -5.943 -1.456 -2.901 1.00 0.00 C ATOM 61 CG TRP A 5 -5.339 -0.137 -3.281 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.060 0.089 -3.701 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.988 1.140 -3.268 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.875 1.426 -3.955 1.00 0.00 N ATOM 65 CE2 TRP A 5 -5.044 2.093 -3.696 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.276 1.570 -2.938 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.349 3.447 -3.803 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.577 2.915 -3.044 1.00 0.00 C ATOM 69 CH2 TRP A 5 -6.617 3.840 -3.474 1.00 0.00 C ATOM 0 H TRP A 5 -4.987 -0.221 -0.988 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.896 -2.844 -1.256 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.949 -2.108 -3.774 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.983 -1.300 -2.613 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.303 -0.673 -3.817 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.009 1.853 -4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.023 0.864 -2.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.610 4.162 -4.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.569 3.258 -2.791 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.883 4.884 -3.547 1.00 0.00 H new ATOM 80 N SER A 6 -2.845 -2.399 -2.274 1.00 0.00 N ATOM 81 CA SER A 6 -1.651 -3.074 -2.772 1.00 0.00 C ATOM 82 C SER A 6 -0.584 -3.150 -1.678 1.00 0.00 C ATOM 83 O SER A 6 -0.904 -3.403 -0.518 1.00 0.00 O ATOM 84 CB SER A 6 -1.119 -2.352 -4.016 1.00 0.00 C ATOM 85 OG SER A 6 -2.152 -2.138 -4.962 1.00 0.00 O ATOM 0 H SER A 6 -2.676 -1.464 -1.903 1.00 0.00 H new ATOM 0 HA SER A 6 -1.912 -4.094 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.683 -1.396 -3.727 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.322 -2.942 -4.470 1.00 0.00 H new ATOM 0 HG SER A 6 -1.788 -1.675 -5.745 1.00 0.00 H new ATOM 91 N ASP A 7 0.676 -2.940 -2.053 1.00 0.00 N ATOM 92 CA ASP A 7 1.790 -2.989 -1.109 1.00 0.00 C ATOM 93 C ASP A 7 1.485 -2.193 0.156 1.00 0.00 C ATOM 94 O ASP A 7 1.850 -1.024 0.273 1.00 0.00 O ATOM 95 CB ASP A 7 3.063 -2.452 -1.765 1.00 0.00 C ATOM 96 CG ASP A 7 3.339 -3.099 -3.107 1.00 0.00 C ATOM 97 OD1 ASP A 7 2.802 -4.199 -3.358 1.00 0.00 O ATOM 98 OD2 ASP A 7 4.093 -2.507 -3.908 1.00 0.00 O ATOM 0 H ASP A 7 0.952 -2.733 -3.013 1.00 0.00 H new ATOM 0 HA ASP A 7 1.940 -4.031 -0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.974 -1.374 -1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.910 -2.623 -1.101 1.00 0.00 H new ATOM 103 N GLY A 8 0.810 -2.840 1.096 1.00 0.00 N ATOM 104 CA GLY A 8 0.455 -2.192 2.345 1.00 0.00 C ATOM 105 C GLY A 8 1.635 -2.056 3.291 1.00 0.00 C ATOM 106 O GLY A 8 2.024 -0.942 3.640 1.00 0.00 O ATOM 0 H GLY A 8 0.500 -3.808 1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.048 -1.203 2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.334 -2.763 2.834 1.00 0.00 H new ATOM 110 N PRO A 9 2.229 -3.179 3.731 1.00 0.00 N ATOM 111 CA PRO A 9 3.373 -3.159 4.649 1.00 0.00 C ATOM 112 C PRO A 9 4.569 -2.413 4.066 1.00 0.00 C ATOM 113 O PRO A 9 5.196 -2.874 3.112 1.00 0.00 O ATOM 114 CB PRO A 9 3.711 -4.642 4.849 1.00 0.00 C ATOM 115 CG PRO A 9 3.061 -5.349 3.709 1.00 0.00 C ATOM 116 CD PRO A 9 1.835 -4.552 3.375 1.00 0.00 C ATOM 0 HA PRO A 9 3.136 -2.639 5.577 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.789 -4.803 4.849 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.334 -5.006 5.805 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.733 -5.409 2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.800 -6.372 3.982 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.573 -4.637 2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.969 -4.885 3.946 1.00 0.00 H new ATOM 124 N CYS A 10 4.879 -1.259 4.648 1.00 0.00 N ATOM 125 CA CYS A 10 6.000 -0.447 4.188 1.00 0.00 C ATOM 126 C CYS A 10 7.223 -0.655 5.078 1.00 0.00 C ATOM 127 O CYS A 10 7.271 -0.045 6.167 1.00 0.00 O ATOM 128 CB CYS A 10 5.611 1.033 4.169 1.00 0.00 C ATOM 129 SG CYS A 10 5.279 1.693 2.504 1.00 0.00 S ATOM 130 OXT CYS A 10 8.120 -1.426 4.678 1.00 0.00 O ATOM 0 H CYS A 10 4.370 -0.865 5.439 1.00 0.00 H new ATOM 0 HA CYS A 10 6.253 -0.760 3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.724 1.173 4.787 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.412 1.614 4.625 1.00 0.00 H new TER 135 CYS A 10