USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 14 SER OG : rot 180:sc= 0.00333 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.542 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.681 1.841 -3.836 1.00 0.00 N ATOM 11 CA PHE A 12 1.179 1.473 -5.143 1.00 0.00 C ATOM 12 C PHE A 12 2.170 0.615 -5.884 1.00 0.00 C ATOM 13 O PHE A 12 3.382 0.731 -5.690 1.00 0.00 O ATOM 14 CB PHE A 12 0.809 2.708 -5.965 1.00 0.00 C ATOM 15 CG PHE A 12 -0.584 3.200 -5.699 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.917 3.762 -4.480 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.566 3.087 -6.670 1.00 0.00 C ATOM 18 CE1 PHE A 12 -2.202 4.198 -4.231 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.852 3.522 -6.429 1.00 0.00 C ATOM 20 CZ PHE A 12 -3.171 4.076 -5.207 1.00 0.00 C ATOM 0 HA PHE A 12 0.272 0.888 -4.992 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.517 3.507 -5.747 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.909 2.474 -7.025 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.162 3.861 -3.714 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.321 2.653 -7.628 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.450 4.634 -3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.607 3.429 -7.195 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.178 4.414 -5.014 1.00 0.00 H new ATOM 30 N ARG A 13 1.647 -0.246 -6.731 1.00 0.00 N ATOM 31 CA ARG A 13 2.452 -1.183 -7.486 1.00 0.00 C ATOM 32 C ARG A 13 1.561 -1.899 -8.497 1.00 0.00 C ATOM 33 O ARG A 13 0.343 -1.773 -8.428 1.00 0.00 O ATOM 34 CB ARG A 13 3.223 -2.198 -6.581 1.00 0.00 C ATOM 35 CG ARG A 13 2.375 -3.221 -5.782 1.00 0.00 C ATOM 36 CD ARG A 13 2.005 -2.746 -4.353 1.00 0.00 C ATOM 37 NE ARG A 13 1.318 -3.802 -3.585 1.00 0.00 N ATOM 38 CZ ARG A 13 0.244 -3.607 -2.810 1.00 0.00 C ATOM 39 NH1 ARG A 13 -0.284 -2.397 -2.680 1.00 0.00 N ATOM 40 NH2 ARG A 13 -0.291 -4.628 -2.155 1.00 0.00 N ATOM 0 H ARG A 13 0.646 -0.316 -6.916 1.00 0.00 H new ATOM 0 HA ARG A 13 3.225 -0.620 -8.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.917 -2.754 -7.212 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.823 -1.629 -5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.459 -3.429 -6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.925 -4.159 -5.712 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.909 -2.443 -3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.363 -1.867 -4.417 1.00 0.00 H new ATOM 0 HE ARG A 13 1.689 -4.750 -3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.128 -1.605 -3.173 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.102 -2.259 -2.087 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.116 -5.559 -2.242 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.109 -4.482 -1.564 1.00 0.00 H new ATOM 54 N SER A 14 2.138 -2.666 -9.406 1.00 0.00 N ATOM 55 CA SER A 14 1.343 -3.297 -10.430 1.00 0.00 C ATOM 56 C SER A 14 1.016 -4.741 -10.070 1.00 0.00 C ATOM 57 O SER A 14 1.854 -5.459 -9.517 1.00 0.00 O ATOM 58 CB SER A 14 2.066 -3.223 -11.777 1.00 0.00 C ATOM 59 OG SER A 14 3.424 -3.634 -11.654 1.00 0.00 O ATOM 0 H SER A 14 3.138 -2.861 -9.452 1.00 0.00 H new ATOM 0 HA SER A 14 0.399 -2.758 -10.508 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.556 -3.857 -12.502 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.025 -2.203 -12.160 1.00 0.00 H new ATOM 0 HG SER A 14 3.863 -3.579 -12.529 1.00 0.00 H new ATOM 65 N PRO A 15 -0.215 -5.183 -10.370 1.00 0.00 N ATOM 66 CA PRO A 15 -1.229 -4.344 -10.999 1.00 0.00 C ATOM 67 C PRO A 15 -2.142 -3.636 -9.984 1.00 0.00 C ATOM 68 O PRO A 15 -2.809 -2.653 -10.315 1.00 0.00 O ATOM 69 CB PRO A 15 -2.027 -5.358 -11.807 1.00 0.00 C ATOM 70 CG PRO A 15 -1.945 -6.637 -11.024 1.00 0.00 C ATOM 71 CD PRO A 15 -0.705 -6.552 -10.154 1.00 0.00 C ATOM 0 HA PRO A 15 -0.790 -3.533 -11.581 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.061 -5.037 -11.930 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.610 -5.481 -12.807 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.836 -6.771 -10.411 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.887 -7.495 -11.694 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.940 -6.731 -9.105 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.039 -7.293 -10.445 1.00 0.00 H new ATOM 79 N CYS A 16 -2.142 -4.113 -8.753 1.00 0.00 N ATOM 80 CA CYS A 16 -3.043 -3.556 -7.729 1.00 0.00 C ATOM 81 C CYS A 16 -2.251 -2.875 -6.617 1.00 0.00 C ATOM 82 O CYS A 16 -1.339 -3.479 -6.043 1.00 0.00 O ATOM 83 CB CYS A 16 -3.956 -4.656 -7.116 1.00 0.00 C ATOM 84 SG CYS A 16 -4.347 -6.042 -8.250 1.00 0.00 S ATOM 0 H CYS A 16 -1.543 -4.872 -8.429 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.672 -2.817 -8.224 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.471 -5.058 -6.226 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.889 -4.196 -6.791 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.109 -6.900 -7.640 1.00 0.00 H new ATOM 89 N PRO A 17 -2.569 -1.601 -6.293 1.00 0.00 N ATOM 90 CA PRO A 17 -3.588 -0.799 -6.974 1.00 0.00 C ATOM 91 C PRO A 17 -2.982 0.043 -8.114 1.00 0.00 C ATOM 92 O PRO A 17 -1.765 0.080 -8.281 1.00 0.00 O ATOM 93 CB PRO A 17 -4.092 0.134 -5.844 1.00 0.00 C ATOM 94 CG PRO A 17 -3.145 -0.061 -4.686 1.00 0.00 C ATOM 95 CD PRO A 17 -1.979 -0.854 -5.203 1.00 0.00 C ATOM 0 HA PRO A 17 -4.364 -1.409 -7.436 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.099 1.174 -6.171 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.114 -0.117 -5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.814 0.900 -4.292 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.638 -0.588 -3.869 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.169 -0.209 -5.544 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.564 -1.511 -4.439 1.00 0.00 H new ATOM 103 N PRO A 18 -3.820 0.754 -8.901 1.00 0.00 N ATOM 104 CA PRO A 18 -5.269 0.750 -8.768 1.00 0.00 C ATOM 105 C PRO A 18 -5.972 -0.092 -9.848 1.00 0.00 C ATOM 106 O PRO A 18 -7.202 -0.145 -9.901 1.00 0.00 O ATOM 107 CB PRO A 18 -5.579 2.222 -8.985 1.00 0.00 C ATOM 108 CG PRO A 18 -4.586 2.657 -10.033 1.00 0.00 C ATOM 109 CD PRO A 18 -3.403 1.699 -9.946 1.00 0.00 C ATOM 0 HA PRO A 18 -5.607 0.322 -7.824 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.605 2.368 -9.323 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.463 2.794 -8.064 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.035 2.628 -11.026 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.265 3.684 -9.858 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.220 1.196 -10.896 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.483 2.217 -9.678 1.00 0.00 H new ATOM 117 N PHE A 19 -5.196 -0.744 -10.699 1.00 0.00 N ATOM 118 CA PHE A 19 -5.760 -1.533 -11.786 1.00 0.00 C ATOM 119 C PHE A 19 -5.899 -2.986 -11.374 1.00 0.00 C ATOM 120 O PHE A 19 -5.030 -3.810 -11.657 1.00 0.00 O ATOM 121 CB PHE A 19 -4.895 -1.423 -13.048 1.00 0.00 C ATOM 122 CG PHE A 19 -4.655 -0.009 -13.507 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.381 0.535 -13.473 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.701 0.774 -13.972 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.155 1.831 -13.893 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.481 2.070 -14.393 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.206 2.600 -14.352 1.00 0.00 C ATOM 0 H PHE A 19 -4.177 -0.744 -10.660 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.750 -1.136 -12.011 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.934 -1.901 -12.859 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.374 -1.979 -13.854 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.555 -0.061 -13.114 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.700 0.365 -14.005 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.157 2.243 -13.862 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.304 2.669 -14.754 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.031 3.615 -14.679 1.00 0.00 H new