USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 4 SER OG : rot 180:sc= 0.155 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.540 5.248 2.966 1.00 0.00 N ATOM 11 CA CYS A 2 8.257 6.339 2.307 1.00 0.00 C ATOM 12 C CYS A 2 8.165 6.374 0.775 1.00 0.00 C ATOM 13 O CYS A 2 8.214 7.462 0.210 1.00 0.00 O ATOM 14 CB CYS A 2 9.704 6.436 2.806 1.00 0.00 C ATOM 15 SG CYS A 2 10.016 7.749 4.014 1.00 0.00 S ATOM 0 HA CYS A 2 7.721 7.239 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.983 5.481 3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.358 6.591 1.948 1.00 0.00 H new ATOM 20 N CYS A 3 7.964 5.254 0.080 1.00 0.00 N ATOM 21 CA CYS A 3 7.441 5.282 -1.291 1.00 0.00 C ATOM 22 C CYS A 3 6.006 5.811 -1.261 1.00 0.00 C ATOM 23 O CYS A 3 5.588 6.548 -2.150 1.00 0.00 O ATOM 24 CB CYS A 3 7.456 3.884 -1.916 1.00 0.00 C ATOM 25 SG CYS A 3 9.025 3.333 -2.633 1.00 0.00 S ATOM 0 H CYS A 3 8.154 4.319 0.440 1.00 0.00 H new ATOM 0 HA CYS A 3 8.075 5.931 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.160 3.166 -1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.695 3.851 -2.696 1.00 0.00 H new ATOM 30 N SER A 4 5.284 5.478 -0.195 1.00 0.00 N ATOM 31 CA SER A 4 3.926 5.865 0.122 1.00 0.00 C ATOM 32 C SER A 4 3.813 7.325 0.577 1.00 0.00 C ATOM 33 O SER A 4 2.735 7.732 1.015 1.00 0.00 O ATOM 34 CB SER A 4 3.447 4.892 1.217 1.00 0.00 C ATOM 35 OG SER A 4 4.473 4.586 2.155 1.00 0.00 O ATOM 0 H SER A 4 5.676 4.876 0.529 1.00 0.00 H new ATOM 0 HA SER A 4 3.300 5.805 -0.768 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.597 5.329 1.741 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.096 3.970 0.753 1.00 0.00 H new ATOM 0 HG SER A 4 4.124 3.968 2.831 1.00 0.00 H new ATOM 41 N ASP A 5 4.888 8.117 0.519 1.00 0.00 N ATOM 42 CA ASP A 5 4.942 9.495 0.988 1.00 0.00 C ATOM 43 C ASP A 5 5.622 10.347 -0.082 1.00 0.00 C ATOM 44 O ASP A 5 6.821 10.171 -0.298 1.00 0.00 O ATOM 45 CB ASP A 5 5.724 9.560 2.304 1.00 0.00 C ATOM 46 CG ASP A 5 5.894 10.981 2.850 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.544 11.980 2.184 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.369 11.108 4.002 1.00 0.00 O ATOM 0 H ASP A 5 5.775 7.799 0.129 1.00 0.00 H new ATOM 0 HA ASP A 5 3.936 9.874 1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.213 8.952 3.051 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.709 9.118 2.153 1.00 0.00 H new ATOM 53 N PRO A 6 4.928 11.287 -0.744 1.00 0.00 N ATOM 54 CA PRO A 6 5.525 12.090 -1.805 1.00 0.00 C ATOM 55 C PRO A 6 6.727 12.907 -1.320 1.00 0.00 C ATOM 56 O PRO A 6 7.660 13.148 -2.089 1.00 0.00 O ATOM 57 CB PRO A 6 4.400 13.000 -2.305 1.00 0.00 C ATOM 58 CG PRO A 6 3.441 13.086 -1.125 1.00 0.00 C ATOM 59 CD PRO A 6 3.560 11.707 -0.487 1.00 0.00 C ATOM 0 HA PRO A 6 5.922 11.454 -2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.777 13.984 -2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.912 12.583 -3.186 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.724 13.878 -0.431 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.421 13.295 -1.448 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.355 11.749 0.583 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.845 11.009 -0.922 1.00 0.00 H new ATOM 67 N ARG A 7 6.743 13.319 -0.048 1.00 0.00 N ATOM 68 CA ARG A 7 7.816 14.117 0.540 1.00 0.00 C ATOM 69 C ARG A 7 9.007 13.248 0.957 1.00 0.00 C ATOM 70 O ARG A 7 9.972 13.760 1.529 1.00 0.00 O ATOM 71 CB ARG A 7 7.216 14.954 1.687 1.00 0.00 C ATOM 72 CG ARG A 7 8.116 16.123 2.121 1.00 0.00 C ATOM 73 CD ARG A 7 7.352 17.185 2.914 1.00 0.00 C ATOM 74 NE ARG A 7 6.910 16.701 4.229 1.00 0.00 N ATOM 75 CZ ARG A 7 5.986 17.290 4.995 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.400 18.409 4.587 1.00 0.00 N ATOM 77 NH2 ARG A 7 5.663 16.774 6.171 1.00 0.00 N ATOM 0 H ARG A 7 5.995 13.102 0.611 1.00 0.00 H new ATOM 0 HA ARG A 7 8.232 14.803 -0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.248 15.346 1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.035 14.306 2.544 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.936 15.740 2.728 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.561 16.583 1.238 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.988 18.060 3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.484 17.507 2.339 1.00 0.00 H new ATOM 0 HE ARG A 7 7.342 15.849 4.586 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.655 18.820 3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.695 18.858 5.172 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.120 15.922 6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.957 17.228 6.751 1.00 0.00 H new ATOM 91 N CYS A 8 8.960 11.941 0.696 1.00 0.00 N ATOM 92 CA CYS A 8 10.038 10.990 0.944 1.00 0.00 C ATOM 93 C CYS A 8 10.402 10.232 -0.342 1.00 0.00 C ATOM 94 O CYS A 8 11.562 9.865 -0.534 1.00 0.00 O ATOM 95 CB CYS A 8 9.607 10.039 2.066 1.00 0.00 C ATOM 96 SG CYS A 8 10.960 9.150 2.873 1.00 0.00 S ATOM 0 H CYS A 8 8.135 11.501 0.289 1.00 0.00 H new ATOM 0 HA CYS A 8 10.937 11.520 1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.067 10.611 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.907 9.311 1.656 1.00 0.00 H new ATOM 101 N ALA A 9 9.449 10.062 -1.266 1.00 0.00 N ATOM 102 CA ALA A 9 9.542 9.323 -2.523 1.00 0.00 C ATOM 103 C ALA A 9 10.618 9.827 -3.494 1.00 0.00 C ATOM 104 O ALA A 9 10.866 9.165 -4.501 1.00 0.00 O ATOM 105 CB ALA A 9 8.173 9.354 -3.208 1.00 0.00 C ATOM 0 H ALA A 9 8.523 10.471 -1.141 1.00 0.00 H new ATOM 0 HA ALA A 9 9.846 8.309 -2.262 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.225 8.806 -4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.431 8.890 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.888 10.387 -3.405 1.00 0.00 H new ATOM 111 N TRP A 10 11.295 10.941 -3.205 1.00 0.00 N ATOM 112 CA TRP A 10 12.565 11.324 -3.801 1.00 0.00 C ATOM 113 C TRP A 10 13.533 10.137 -3.790 1.00 0.00 C ATOM 114 O TRP A 10 14.179 9.828 -4.787 1.00 0.00 O ATOM 115 CB TRP A 10 13.130 12.443 -2.923 1.00 0.00 C ATOM 116 CG TRP A 10 12.661 13.842 -3.170 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.589 14.234 -3.897 1.00 0.00 C ATOM 118 CD2 TRP A 10 13.286 15.064 -2.684 1.00 0.00 C ATOM 119 NE1 TRP A 10 11.535 15.614 -3.919 1.00 0.00 N ATOM 120 CE2 TRP A 10 12.551 16.178 -3.180 1.00 0.00 C ATOM 121 CE3 TRP A 10 14.421 15.334 -1.891 1.00 0.00 C ATOM 122 CZ2 TRP A 10 12.925 17.500 -2.903 1.00 0.00 C ATOM 123 CZ3 TRP A 10 14.817 16.656 -1.620 1.00 0.00 C ATOM 124 CH2 TRP A 10 14.073 17.733 -2.128 1.00 0.00 C ATOM 0 H TRP A 10 10.957 11.621 -2.525 1.00 0.00 H new ATOM 0 HA TRP A 10 12.432 11.644 -4.834 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.907 12.196 -1.885 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.215 12.432 -3.028 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.887 13.573 -4.383 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.828 16.150 -4.422 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.994 14.513 -1.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.340 18.326 -3.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.695 16.843 -1.020 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.385 18.746 -1.922 1.00 0.00 H new ATOM 135 N GLU A 11 13.620 9.456 -2.651 1.00 0.00 N ATOM 136 CA GLU A 11 14.477 8.315 -2.421 1.00 0.00 C ATOM 137 C GLU A 11 13.718 7.128 -1.838 1.00 0.00 C ATOM 138 O GLU A 11 14.255 6.026 -1.742 1.00 0.00 O ATOM 139 CB GLU A 11 15.639 8.775 -1.535 1.00 0.00 C ATOM 140 CG GLU A 11 15.273 9.653 -0.326 1.00 0.00 C ATOM 141 CD GLU A 11 16.517 9.978 0.504 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.513 10.494 -0.058 1.00 0.00 O ATOM 143 OE2 GLU A 11 16.523 9.702 1.721 1.00 0.00 O ATOM 0 H GLU A 11 13.066 9.702 -1.830 1.00 0.00 H new ATOM 0 HA GLU A 11 14.870 7.947 -3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.160 7.890 -1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.345 9.327 -2.156 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.807 10.577 -0.669 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.540 9.138 0.295 1.00 0.00 H new ATOM 150 N CYS A 12 12.450 7.341 -1.487 1.00 0.00 N ATOM 151 CA CYS A 12 11.588 6.409 -0.780 1.00 0.00 C ATOM 152 C CYS A 12 12.276 5.915 0.509 1.00 0.00 C ATOM 153 O CYS A 12 11.985 4.845 1.029 1.00 0.00 O ATOM 154 CB CYS A 12 11.104 5.371 -1.809 1.00 0.00 C ATOM 155 SG CYS A 12 10.443 3.775 -1.257 1.00 0.00 S ATOM 0 H CYS A 12 11.976 8.218 -1.703 1.00 0.00 H new ATOM 0 HA CYS A 12 10.677 6.853 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.331 5.849 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.942 5.161 -2.474 1.00 0.00 H new