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= 0.113 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 9.927 5.232 2.307 1.00 0.00 N ATOM 11 CA CYS A 2 8.956 6.325 2.243 1.00 0.00 C ATOM 12 C CYS A 2 8.255 6.518 0.880 1.00 0.00 C ATOM 13 O CYS A 2 7.806 7.620 0.567 1.00 0.00 O ATOM 14 CB CYS A 2 9.670 7.609 2.669 1.00 0.00 C ATOM 15 SG CYS A 2 10.861 8.265 1.465 1.00 0.00 S ATOM 0 HA CYS A 2 8.141 6.063 2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.920 8.374 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.192 7.422 3.608 1.00 0.00 H new ATOM 20 N CYS A 3 8.187 5.491 0.031 1.00 0.00 N ATOM 21 CA CYS A 3 7.650 5.567 -1.321 1.00 0.00 C ATOM 22 C CYS A 3 6.206 6.078 -1.366 1.00 0.00 C ATOM 23 O CYS A 3 5.824 6.812 -2.280 1.00 0.00 O ATOM 24 CB CYS A 3 7.716 4.175 -1.951 1.00 0.00 C ATOM 25 SG CYS A 3 7.498 4.236 -3.733 1.00 0.00 S ATOM 0 H CYS A 3 8.515 4.557 0.277 1.00 0.00 H new ATOM 0 HA CYS A 3 8.255 6.284 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.677 3.716 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.945 3.541 -1.512 1.00 0.00 H new ATOM 30 N SER A 4 5.403 5.667 -0.389 1.00 0.00 N ATOM 31 CA SER A 4 3.991 5.970 -0.254 1.00 0.00 C ATOM 32 C SER A 4 3.726 7.373 0.311 1.00 0.00 C ATOM 33 O SER A 4 2.564 7.730 0.508 1.00 0.00 O ATOM 34 CB SER A 4 3.378 4.863 0.613 1.00 0.00 C ATOM 35 OG SER A 4 4.255 4.460 1.658 1.00 0.00 O ATOM 0 H SER A 4 5.745 5.080 0.371 1.00 0.00 H new ATOM 0 HA SER A 4 3.521 5.990 -1.237 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.440 5.216 1.042 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.139 4.003 -0.012 1.00 0.00 H new ATOM 0 HG SER A 4 3.829 3.755 2.189 1.00 0.00 H new ATOM 41 N ASP A 5 4.766 8.169 0.581 1.00 0.00 N ATOM 42 CA ASP A 5 4.642 9.566 0.977 1.00 0.00 C ATOM 43 C ASP A 5 5.337 10.432 -0.075 1.00 0.00 C ATOM 44 O ASP A 5 6.568 10.405 -0.156 1.00 0.00 O ATOM 45 CB ASP A 5 5.251 9.815 2.359 1.00 0.00 C ATOM 46 CG ASP A 5 5.255 11.313 2.694 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.432 12.072 2.135 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.097 11.729 3.523 1.00 0.00 O ATOM 0 H ASP A 5 5.733 7.849 0.528 1.00 0.00 H new ATOM 0 HA ASP A 5 3.585 9.825 1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.684 9.271 3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.270 9.429 2.387 1.00 0.00 H new ATOM 53 N PRO A 6 4.605 11.209 -0.892 1.00 0.00 N ATOM 54 CA PRO A 6 5.214 12.080 -1.886 1.00 0.00 C ATOM 55 C PRO A 6 6.037 13.200 -1.241 1.00 0.00 C ATOM 56 O PRO A 6 6.966 13.711 -1.873 1.00 0.00 O ATOM 57 CB PRO A 6 4.051 12.614 -2.725 1.00 0.00 C ATOM 58 CG PRO A 6 2.871 12.588 -1.759 1.00 0.00 C ATOM 59 CD PRO A 6 3.160 11.363 -0.896 1.00 0.00 C ATOM 0 HA PRO A 6 5.931 11.542 -2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.249 13.622 -3.089 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.867 11.990 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.818 13.499 -1.162 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.921 12.496 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.779 11.500 0.116 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.674 10.476 -1.302 1.00 0.00 H new ATOM 67 N ARG A 7 5.797 13.549 0.031 1.00 0.00 N ATOM 68 CA ARG A 7 6.661 14.473 0.767 1.00 0.00 C ATOM 69 C ARG A 7 8.025 13.859 1.078 1.00 0.00 C ATOM 70 O ARG A 7 8.897 14.532 1.628 1.00 0.00 O ATOM 71 CB ARG A 7 5.921 14.987 2.013 1.00 0.00 C ATOM 72 CG ARG A 7 6.485 16.287 2.592 1.00 0.00 C ATOM 73 CD ARG A 7 7.454 16.050 3.756 1.00 0.00 C ATOM 74 NE ARG A 7 7.322 17.111 4.746 1.00 0.00 N ATOM 75 CZ ARG A 7 7.928 18.301 4.715 1.00 0.00 C ATOM 76 NH1 ARG A 7 8.730 18.624 3.702 1.00 0.00 N ATOM 77 NH2 ARG A 7 7.713 19.167 5.695 1.00 0.00 N ATOM 0 H ARG A 7 5.005 13.201 0.571 1.00 0.00 H new ATOM 0 HA ARG A 7 6.881 15.335 0.137 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.872 15.141 1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.953 14.216 2.783 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.999 16.837 1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.662 16.914 2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.249 15.084 4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.478 16.015 3.385 1.00 0.00 H new ATOM 0 HE ARG A 7 6.708 16.927 5.539 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.885 17.961 2.943 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.189 19.535 3.685 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.089 18.922 6.464 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.171 20.078 5.680 1.00 0.00 H new ATOM 91 N CYS A 8 8.246 12.607 0.708 1.00 0.00 N ATOM 92 CA CYS A 8 9.525 11.949 0.712 1.00 0.00 C ATOM 93 C CYS A 8 9.759 11.381 -0.683 1.00 0.00 C ATOM 94 O CYS A 8 10.283 12.105 -1.528 1.00 0.00 O ATOM 95 CB CYS A 8 9.537 10.933 1.846 1.00 0.00 C ATOM 96 SG CYS A 8 11.135 10.148 2.165 1.00 0.00 S ATOM 0 H CYS A 8 7.494 12.000 0.382 1.00 0.00 H new ATOM 0 HA CYS A 8 10.362 12.619 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.206 11.428 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.807 10.155 1.622 1.00 0.00 H new ATOM 101 N ALA A 9 9.380 10.120 -0.941 1.00 0.00 N ATOM 102 CA ALA A 9 9.710 9.367 -2.158 1.00 0.00 C ATOM 103 C ALA A 9 11.146 9.644 -2.643 1.00 0.00 C ATOM 104 O ALA A 9 11.383 9.649 -3.851 1.00 0.00 O ATOM 105 CB ALA A 9 8.637 9.658 -3.216 1.00 0.00 C ATOM 0 H ALA A 9 8.816 9.579 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 9 9.700 8.298 -1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.866 9.106 -4.128 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.662 9.348 -2.840 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.620 10.726 -3.433 1.00 0.00 H new ATOM 111 N TRP A 10 12.107 9.843 -1.725 1.00 0.00 N ATOM 112 CA TRP A 10 13.442 10.384 -1.972 1.00 0.00 C ATOM 113 C TRP A 10 14.104 9.586 -3.088 1.00 0.00 C ATOM 114 O TRP A 10 14.367 10.088 -4.183 1.00 0.00 O ATOM 115 CB TRP A 10 14.241 10.307 -0.657 1.00 0.00 C ATOM 116 CG TRP A 10 14.410 11.571 0.126 1.00 0.00 C ATOM 117 CD1 TRP A 10 13.465 12.509 0.361 1.00 0.00 C ATOM 118 CD2 TRP A 10 15.627 12.065 0.763 1.00 0.00 C ATOM 119 NE1 TRP A 10 14.009 13.535 1.107 1.00 0.00 N ATOM 120 CE2 TRP A 10 15.352 13.339 1.339 1.00 0.00 C ATOM 121 CE3 TRP A 10 16.946 11.578 0.892 1.00 0.00 C ATOM 122 CZ2 TRP A 10 16.345 14.108 1.961 1.00 0.00 C ATOM 123 CZ3 TRP A 10 17.944 12.336 1.532 1.00 0.00 C ATOM 124 CH2 TRP A 10 17.649 13.603 2.055 1.00 0.00 C ATOM 0 H TRP A 10 11.959 9.617 -0.741 1.00 0.00 H new ATOM 0 HA TRP A 10 13.398 11.425 -2.292 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.756 9.574 -0.012 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.233 9.920 -0.889 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.442 12.463 0.018 1.00 0.00 H new ATOM 0 HE1 TRP A 10 13.481 14.340 1.445 1.00 0.00 H new ATOM 0 HE3 TRP A 10 17.194 10.606 0.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 16.107 15.081 2.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.944 11.939 1.621 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.424 14.188 2.529 1.00 0.00 H new ATOM 135 N GLU A 11 14.275 8.296 -2.830 1.00 0.00 N ATOM 136 CA GLU A 11 14.485 7.267 -3.821 1.00 0.00 C ATOM 137 C GLU A 11 13.247 6.378 -3.946 1.00 0.00 C ATOM 138 O GLU A 11 13.212 5.491 -4.797 1.00 0.00 O ATOM 139 CB GLU A 11 15.711 6.447 -3.416 1.00 0.00 C ATOM 140 CG GLU A 11 15.669 5.932 -1.973 1.00 0.00 C ATOM 141 CD GLU A 11 16.715 4.853 -1.703 1.00 0.00 C ATOM 142 OE1 GLU A 11 16.720 3.826 -2.423 1.00 0.00 O ATOM 143 OE2 GLU A 11 17.479 4.980 -0.723 1.00 0.00 O ATOM 0 H GLU A 11 14.270 7.929 -1.878 1.00 0.00 H new ATOM 0 HA GLU A 11 14.657 7.721 -4.797 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.806 5.597 -4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.604 7.059 -3.547 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.828 6.766 -1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.677 5.532 -1.763 1.00 0.00 H new ATOM 150 N CYS A 12 12.219 6.620 -3.122 1.00 0.00 N ATOM 151 CA CYS A 12 11.133 5.714 -2.790 1.00 0.00 C ATOM 152 C CYS A 12 11.624 4.374 -2.219 1.00 0.00 C ATOM 153 O CYS A 12 11.296 4.043 -1.079 1.00 0.00 O ATOM 154 CB CYS A 12 10.183 5.679 -3.988 1.00 0.00 C ATOM 155 SG CYS A 12 9.398 4.096 -4.397 1.00 0.00 S ATOM 0 H CYS A 12 12.126 7.516 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 12 10.545 6.072 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.393 6.409 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.737 6.015 -4.865 1.00 0.00 H new