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 -65:sc= 1.14 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.001 1.137 0.357 1.00 0.00 N ATOM 24 CA LEU A 3 -0.956 1.206 -0.743 1.00 0.00 C ATOM 25 C LEU A 3 -2.343 0.755 -0.284 1.00 0.00 C ATOM 26 O LEU A 3 -2.470 -0.193 0.490 1.00 0.00 O ATOM 27 CB LEU A 3 -0.486 0.349 -1.919 1.00 0.00 C ATOM 28 CG LEU A 3 0.722 0.900 -2.679 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.116 -0.039 -3.808 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.422 2.289 -3.219 1.00 0.00 C ATOM 0 HA LEU A 3 -1.020 2.244 -1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.240 -0.646 -1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.314 0.233 -2.618 1.00 0.00 H new ATOM 0 HG LEU A 3 1.561 0.974 -1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.977 0.369 -4.337 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.373 -1.015 -3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.281 -0.145 -4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.292 2.666 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.430 2.240 -3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.189 2.959 -2.391 1.00 0.00 H new ATOM 42 N PRO A 4 -3.406 1.437 -0.751 1.00 0.00 N ATOM 43 CA PRO A 4 -4.788 1.107 -0.376 1.00 0.00 C ATOM 44 C PRO A 4 -5.179 -0.323 -0.736 1.00 0.00 C ATOM 45 O PRO A 4 -5.803 -1.023 0.062 1.00 0.00 O ATOM 46 CB PRO A 4 -5.630 2.100 -1.185 1.00 0.00 C ATOM 47 CG PRO A 4 -4.702 3.216 -1.516 1.00 0.00 C ATOM 48 CD PRO A 4 -3.347 2.589 -1.670 1.00 0.00 C ATOM 0 HA PRO A 4 -4.931 1.176 0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.027 1.636 -2.088 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.484 2.455 -0.608 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.007 3.719 -2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.698 3.968 -0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.162 2.276 -2.698 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.549 3.281 -1.399 1.00 0.00 H new ATOM 56 N TRP A 5 -4.826 -0.748 -1.944 1.00 0.00 N ATOM 57 CA TRP A 5 -5.161 -2.093 -2.408 1.00 0.00 C ATOM 58 C TRP A 5 -3.921 -2.977 -2.507 1.00 0.00 C ATOM 59 O TRP A 5 -3.866 -3.891 -3.331 1.00 0.00 O ATOM 60 CB TRP A 5 -5.868 -2.034 -3.769 1.00 0.00 C ATOM 61 CG TRP A 5 -5.547 -0.805 -4.568 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.429 0.141 -5.003 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.255 -0.390 -5.026 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.765 1.119 -5.704 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.430 0.815 -5.732 1.00 0.00 C ATOM 66 CE3 TRP A 5 -2.966 -0.920 -4.908 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.365 1.498 -6.316 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -1.911 -0.241 -5.488 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.116 0.957 -6.184 1.00 0.00 C ATOM 0 H TRP A 5 -4.310 -0.184 -2.619 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.835 -2.533 -1.673 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.592 -2.915 -4.349 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.945 -2.081 -3.610 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.494 0.124 -4.823 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -6.196 1.938 -6.133 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.798 -1.843 -4.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.520 2.422 -6.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.911 -0.641 -5.403 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.271 1.464 -6.625 1.00 0.00 H new ATOM 80 N SER A 6 -2.930 -2.707 -1.664 1.00 0.00 N ATOM 81 CA SER A 6 -1.696 -3.487 -1.660 1.00 0.00 C ATOM 82 C SER A 6 -0.695 -2.915 -0.662 1.00 0.00 C ATOM 83 O SER A 6 0.426 -2.561 -1.030 1.00 0.00 O ATOM 84 CB SER A 6 -1.078 -3.517 -3.061 1.00 0.00 C ATOM 85 OG SER A 6 0.239 -4.041 -3.027 1.00 0.00 O ATOM 0 H SER A 6 -2.956 -1.955 -0.975 1.00 0.00 H new ATOM 0 HA SER A 6 -1.942 -4.505 -1.359 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.697 -4.124 -3.722 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.061 -2.509 -3.476 1.00 0.00 H new ATOM 0 HG SER A 6 0.817 -3.439 -2.514 1.00 0.00 H new ATOM 91 N ASP A 7 -1.113 -2.830 0.603 1.00 0.00 N ATOM 92 CA ASP A 7 -0.270 -2.299 1.680 1.00 0.00 C ATOM 93 C ASP A 7 1.217 -2.507 1.395 1.00 0.00 C ATOM 94 O ASP A 7 1.932 -1.558 1.074 1.00 0.00 O ATOM 95 CB ASP A 7 -0.638 -2.959 3.010 1.00 0.00 C ATOM 96 CG ASP A 7 -1.981 -2.492 3.536 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.233 -1.269 3.519 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.781 -3.351 3.963 1.00 0.00 O ATOM 0 H ASP A 7 -2.040 -3.125 0.910 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.452 -1.226 1.739 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.658 -4.041 2.882 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.134 -2.739 3.747 1.00 0.00 H new ATOM 103 N GLY A 8 1.670 -3.751 1.513 1.00 0.00 N ATOM 104 CA GLY A 8 3.066 -4.061 1.263 1.00 0.00 C ATOM 105 C GLY A 8 4.009 -3.266 2.149 1.00 0.00 C ATOM 106 O GLY A 8 4.084 -3.515 3.352 1.00 0.00 O ATOM 0 H GLY A 8 1.095 -4.551 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.232 -5.126 1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.298 -3.858 0.218 1.00 0.00 H new ATOM 110 N PRO A 9 4.748 -2.295 1.583 1.00 0.00 N ATOM 111 CA PRO A 9 5.687 -1.470 2.351 1.00 0.00 C ATOM 112 C PRO A 9 4.985 -0.640 3.420 1.00 0.00 C ATOM 113 O PRO A 9 4.579 0.495 3.172 1.00 0.00 O ATOM 114 CB PRO A 9 6.323 -0.558 1.295 1.00 0.00 C ATOM 115 CG PRO A 9 5.364 -0.562 0.155 1.00 0.00 C ATOM 116 CD PRO A 9 4.728 -1.922 0.158 1.00 0.00 C ATOM 0 HA PRO A 9 6.412 -2.079 2.891 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.472 0.450 1.682 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.301 -0.930 0.990 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.614 0.220 0.273 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.877 -0.373 -0.788 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.713 -1.893 -0.237 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.288 -2.631 -0.452 1.00 0.00 H new ATOM 124 N CYS A 10 4.846 -1.216 4.610 1.00 0.00 N ATOM 125 CA CYS A 10 4.192 -0.532 5.720 1.00 0.00 C ATOM 126 C CYS A 10 5.152 -0.360 6.893 1.00 0.00 C ATOM 127 O CYS A 10 4.958 0.590 7.681 1.00 0.00 O ATOM 128 CB CYS A 10 2.953 -1.312 6.166 1.00 0.00 C ATOM 129 SG CYS A 10 1.375 -0.513 5.729 1.00 0.00 S ATOM 130 OXT CYS A 10 6.089 -1.177 7.015 1.00 0.00 O ATOM 0 H CYS A 10 5.178 -2.155 4.830 1.00 0.00 H new ATOM 0 HA CYS A 10 3.886 0.457 5.378 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.981 -2.305 5.718 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.992 -1.448 7.247 1.00 0.00 H new ATOM 0 HG CYS A 10 0.387 -1.248 6.145 1.00 0.00 H new