USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 CYS SG : rot 180:sc= 0.141 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.117 5.293 3.549 1.00 0.00 N ATOM 11 CA CYS A 2 2.228 3.911 3.096 1.00 0.00 C ATOM 12 C CYS A 2 2.348 3.796 1.585 1.00 0.00 C ATOM 13 O CYS A 2 3.053 2.920 1.112 1.00 0.00 O ATOM 14 CB CYS A 2 1.022 3.098 3.595 1.00 0.00 C ATOM 15 SG CYS A 2 1.472 1.597 4.499 1.00 0.00 S ATOM 0 HA CYS A 2 3.148 3.507 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.413 3.730 4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.403 2.824 2.741 1.00 0.00 H new ATOM 20 N CYS A 3 1.742 4.698 0.818 1.00 0.00 N ATOM 21 CA CYS A 3 1.662 4.583 -0.625 1.00 0.00 C ATOM 22 C CYS A 3 3.056 4.605 -1.280 1.00 0.00 C ATOM 23 O CYS A 3 3.218 4.155 -2.415 1.00 0.00 O ATOM 24 CB CYS A 3 0.810 5.747 -1.132 1.00 0.00 C ATOM 25 SG CYS A 3 -0.575 6.337 -0.100 1.00 0.00 S ATOM 0 H CYS A 3 1.291 5.534 1.189 1.00 0.00 H new ATOM 0 HA CYS A 3 1.211 3.627 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.476 6.592 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.401 5.459 -2.100 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.171 7.326 -0.698 1.00 0.00 H new ATOM 30 N SER A 4 4.056 5.141 -0.571 1.00 0.00 N ATOM 31 CA SER A 4 5.466 5.148 -0.922 1.00 0.00 C ATOM 32 C SER A 4 6.051 3.725 -0.934 1.00 0.00 C ATOM 33 O SER A 4 6.951 3.438 -1.729 1.00 0.00 O ATOM 34 CB SER A 4 6.149 6.030 0.134 1.00 0.00 C ATOM 35 OG SER A 4 7.555 6.085 0.016 1.00 0.00 O ATOM 0 H SER A 4 3.883 5.609 0.318 1.00 0.00 H new ATOM 0 HA SER A 4 5.625 5.536 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.749 7.041 0.061 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.892 5.656 1.125 1.00 0.00 H new ATOM 0 HG SER A 4 7.920 6.664 0.718 1.00 0.00 H new ATOM 41 N ASP A 5 5.576 2.844 -0.055 1.00 0.00 N ATOM 42 CA ASP A 5 6.001 1.456 0.052 1.00 0.00 C ATOM 43 C ASP A 5 5.250 0.630 -0.995 1.00 0.00 C ATOM 44 O ASP A 5 4.025 0.746 -1.099 1.00 0.00 O ATOM 45 CB ASP A 5 5.708 0.918 1.459 1.00 0.00 C ATOM 46 CG ASP A 5 6.067 -0.563 1.527 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.277 -0.860 1.652 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.157 -1.413 1.405 1.00 0.00 O ATOM 0 H ASP A 5 4.858 3.090 0.626 1.00 0.00 H new ATOM 0 HA ASP A 5 7.074 1.386 -0.124 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.282 1.476 2.199 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.654 1.058 1.701 1.00 0.00 H new ATOM 53 N PRO A 6 5.929 -0.207 -1.799 1.00 0.00 N ATOM 54 CA PRO A 6 5.276 -0.851 -2.926 1.00 0.00 C ATOM 55 C PRO A 6 4.275 -1.930 -2.512 1.00 0.00 C ATOM 56 O PRO A 6 3.452 -2.333 -3.339 1.00 0.00 O ATOM 57 CB PRO A 6 6.402 -1.392 -3.808 1.00 0.00 C ATOM 58 CG PRO A 6 7.533 -1.642 -2.816 1.00 0.00 C ATOM 59 CD PRO A 6 7.344 -0.543 -1.770 1.00 0.00 C ATOM 0 HA PRO A 6 4.660 -0.136 -3.471 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.107 -2.307 -4.321 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.691 -0.675 -4.576 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.464 -2.635 -2.371 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.509 -1.575 -3.296 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.643 -0.889 -0.781 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.957 0.328 -2.002 1.00 0.00 H new ATOM 67 N ARG A 7 4.317 -2.401 -1.263 1.00 0.00 N ATOM 68 CA ARG A 7 3.411 -3.395 -0.711 1.00 0.00 C ATOM 69 C ARG A 7 2.248 -2.757 0.051 1.00 0.00 C ATOM 70 O ARG A 7 1.415 -3.486 0.599 1.00 0.00 O ATOM 71 CB ARG A 7 4.227 -4.341 0.160 1.00 0.00 C ATOM 72 CG ARG A 7 3.571 -5.721 0.293 1.00 0.00 C ATOM 73 CD ARG A 7 4.435 -6.863 -0.249 1.00 0.00 C ATOM 74 NE ARG A 7 5.508 -7.221 0.690 1.00 0.00 N ATOM 75 CZ ARG A 7 6.515 -8.068 0.455 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.678 -8.625 -0.743 1.00 0.00 N ATOM 77 NH2 ARG A 7 7.351 -8.350 1.444 1.00 0.00 N ATOM 0 H ARG A 7 5.012 -2.084 -0.587 1.00 0.00 H new ATOM 0 HA ARG A 7 2.944 -3.957 -1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.224 -4.455 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.351 -3.903 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.351 -5.910 1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.618 -5.714 -0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.810 -7.735 -0.438 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.870 -6.570 -1.205 1.00 0.00 H new ATOM 0 HE ARG A 7 5.481 -6.781 1.610 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.029 -8.408 -1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.452 -9.269 -0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.219 -7.923 2.361 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.127 -8.994 1.288 1.00 0.00 H new ATOM 91 N CYS A 8 2.187 -1.428 0.094 1.00 0.00 N ATOM 92 CA CYS A 8 1.163 -0.630 0.756 1.00 0.00 C ATOM 93 C CYS A 8 0.572 0.448 -0.158 1.00 0.00 C ATOM 94 O CYS A 8 0.089 1.480 0.310 1.00 0.00 O ATOM 95 CB CYS A 8 1.743 -0.038 2.037 1.00 0.00 C ATOM 96 SG CYS A 8 0.576 0.145 3.399 1.00 0.00 S ATOM 0 H CYS A 8 2.893 -0.848 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 8 0.327 -1.282 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.567 -0.670 2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.164 0.941 1.807 1.00 0.00 H new ATOM 101 N ALA A 9 0.605 0.219 -1.470 1.00 0.00 N ATOM 102 CA ALA A 9 -0.066 1.077 -2.435 1.00 0.00 C ATOM 103 C ALA A 9 -1.573 0.818 -2.476 1.00 0.00 C ATOM 104 O ALA A 9 -2.314 1.676 -2.961 1.00 0.00 O ATOM 105 CB ALA A 9 0.538 0.852 -3.819 1.00 0.00 C ATOM 0 H ALA A 9 1.099 -0.568 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 9 0.081 2.112 -2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.037 1.494 -4.543 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.601 1.092 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.408 -0.191 -4.107 1.00 0.00 H new ATOM 111 N TRP A 10 -2.052 -0.350 -2.031 1.00 0.00 N ATOM 112 CA TRP A 10 -3.460 -0.678 -2.075 1.00 0.00 C ATOM 113 C TRP A 10 -4.261 0.332 -1.260 1.00 0.00 C ATOM 114 O TRP A 10 -3.833 0.785 -0.194 1.00 0.00 O ATOM 115 CB TRP A 10 -3.691 -2.120 -1.631 1.00 0.00 C ATOM 116 CG TRP A 10 -4.093 -2.352 -0.206 1.00 0.00 C ATOM 117 CD1 TRP A 10 -3.258 -2.484 0.848 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.442 -2.448 0.341 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.998 -2.671 1.999 1.00 0.00 N ATOM 120 CE2 TRP A 10 -5.352 -2.686 1.742 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.736 -2.372 -0.214 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -6.485 -2.893 2.543 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.880 -2.588 0.575 1.00 0.00 C ATOM 124 CH2 TRP A 10 -7.758 -2.865 1.948 1.00 0.00 C ATOM 0 H TRP A 10 -1.467 -1.085 -1.633 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.817 -0.611 -3.103 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.462 -2.549 -2.271 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.774 -2.680 -1.817 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.180 -2.449 0.798 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.591 -2.784 2.928 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.851 -2.144 -1.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.380 -3.072 3.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.860 -2.541 0.123 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -8.639 -3.055 2.543 1.00 0.00 H new