USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 42 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 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.839 -3.932 0.289 1.00 0.00 N ATOM 40 CA SER A 4 3.612 -4.016 1.730 1.00 0.00 C ATOM 41 C SER A 4 4.704 -3.280 2.482 1.00 0.00 C ATOM 42 O SER A 4 5.127 -3.684 3.566 1.00 0.00 O ATOM 43 CB SER A 4 3.591 -5.473 2.185 1.00 0.00 C ATOM 44 OG SER A 4 2.276 -5.994 2.044 1.00 0.00 O ATOM 0 HA SER A 4 2.648 -3.555 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.292 -6.061 1.592 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.913 -5.546 3.224 1.00 0.00 H new ATOM 0 HG SER A 4 2.262 -6.930 2.334 1.00 0.00 H new ATOM 50 N TRP A 5 5.140 -2.180 1.898 1.00 0.00 N ATOM 51 CA TRP A 5 6.170 -1.361 2.511 1.00 0.00 C ATOM 52 C TRP A 5 7.472 -2.129 2.684 1.00 0.00 C ATOM 53 O TRP A 5 7.548 -3.113 3.418 1.00 0.00 O ATOM 54 CB TRP A 5 5.718 -0.856 3.884 1.00 0.00 C ATOM 55 CG TRP A 5 6.220 0.527 4.076 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.678 1.623 3.516 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.362 0.975 4.850 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.411 2.732 3.906 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.464 2.378 4.733 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.305 0.300 5.639 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.477 3.089 5.381 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.322 1.007 6.290 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.409 2.401 6.163 1.00 0.00 C ATOM 0 H TRP A 5 4.798 -1.833 1.002 1.00 0.00 H new ATOM 0 HA TRP A 5 6.340 -0.518 1.841 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.630 -0.875 3.954 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.099 -1.508 4.670 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.814 1.636 2.869 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.202 3.688 3.620 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.246 -0.773 5.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.540 4.162 5.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.044 0.476 6.893 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.195 2.942 6.669 1.00 0.00 H new ATOM 74 N HIS A 6 8.501 -1.634 2.014 1.00 0.00 N ATOM 75 CA HIS A 6 9.827 -2.233 2.102 1.00 0.00 C ATOM 76 C HIS A 6 10.763 -1.262 2.813 1.00 0.00 C ATOM 77 O HIS A 6 11.520 -1.640 3.707 1.00 0.00 O ATOM 78 CB HIS A 6 10.377 -2.542 0.704 1.00 0.00 C ATOM 79 CG HIS A 6 10.162 -3.997 0.383 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.074 -4.976 0.743 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.144 -4.653 -0.264 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.593 -6.157 0.315 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.418 -6.016 -0.306 1.00 0.00 N ATOM 0 H HIS A 6 8.445 -0.819 1.403 1.00 0.00 H new ATOM 0 HA HIS A 6 9.758 -3.167 2.660 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.879 -1.919 -0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.440 -2.303 0.660 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.264 -4.182 -0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.095 -7.103 0.456 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.845 -6.750 -0.722 1.00 0.00 H new ATOM 91 N ARG A 7 10.679 0.008 2.403 1.00 0.00 N ATOM 92 CA ARG A 7 11.493 1.085 2.985 1.00 0.00 C ATOM 93 C ARG A 7 11.502 2.298 2.046 1.00 0.00 C ATOM 94 O ARG A 7 11.326 2.149 0.837 1.00 0.00 O ATOM 95 CB ARG A 7 12.947 0.638 3.235 1.00 0.00 C ATOM 96 CG ARG A 7 13.143 0.363 4.726 1.00 0.00 C ATOM 97 CD ARG A 7 14.155 -0.771 4.910 1.00 0.00 C ATOM 98 NE ARG A 7 14.294 -1.113 6.328 1.00 0.00 N ATOM 99 CZ ARG A 7 14.827 -2.275 6.733 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.257 -3.164 5.869 1.00 0.00 N ATOM 101 NH2 ARG A 7 14.922 -2.525 8.010 1.00 0.00 N ATOM 0 H ARG A 7 10.050 0.319 1.663 1.00 0.00 H new ATOM 0 HA ARG A 7 11.045 1.348 3.943 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.168 -0.259 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.639 1.411 2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.495 1.264 5.229 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.192 0.093 5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.833 -1.648 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.122 -0.472 4.506 1.00 0.00 H new ATOM 0 HE ARG A 7 13.975 -0.445 7.030 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.189 -2.977 4.869 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.659 -4.042 6.198 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.592 -1.840 8.690 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.326 -3.406 8.329 1.00 0.00 H new ATOM 115 N PRO A 8 11.703 3.513 2.584 1.00 0.00 N ATOM 116 CA PRO A 8 11.727 4.735 1.761 1.00 0.00 C ATOM 117 C PRO A 8 13.089 4.986 1.124 1.00 0.00 C ATOM 118 O PRO A 8 13.696 6.043 1.305 1.00 0.00 O ATOM 119 CB PRO A 8 11.396 5.814 2.777 1.00 0.00 C ATOM 120 CG PRO A 8 11.788 5.277 4.150 1.00 0.00 C ATOM 121 CD PRO A 8 11.917 3.754 4.029 1.00 0.00 C ATOM 0 HA PRO A 8 11.039 4.687 0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.939 6.732 2.554 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.334 6.057 2.748 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.730 5.717 4.479 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.036 5.540 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.897 3.405 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.176 3.237 4.638 1.00 0.00 H new