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 -33:sc= 0.642 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 1.574 -3.388 1.883 1.00 0.00 N ATOM 40 CA SER A 4 2.900 -3.722 1.371 1.00 0.00 C ATOM 41 C SER A 4 3.868 -2.572 1.607 1.00 0.00 C ATOM 42 O SER A 4 3.628 -1.439 1.191 1.00 0.00 O ATOM 43 CB SER A 4 2.841 -4.028 -0.125 1.00 0.00 C ATOM 44 OG SER A 4 1.783 -3.284 -0.715 1.00 0.00 O ATOM 0 HA SER A 4 3.250 -4.606 1.904 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.789 -3.772 -0.598 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.684 -5.095 -0.284 1.00 0.00 H new ATOM 0 HG SER A 4 1.050 -3.191 -0.071 1.00 0.00 H new ATOM 50 N TRP A 5 4.963 -2.880 2.292 1.00 0.00 N ATOM 51 CA TRP A 5 5.964 -1.873 2.595 1.00 0.00 C ATOM 52 C TRP A 5 7.375 -2.431 2.455 1.00 0.00 C ATOM 53 O TRP A 5 7.633 -3.603 2.729 1.00 0.00 O ATOM 54 CB TRP A 5 5.773 -1.366 4.025 1.00 0.00 C ATOM 55 CG TRP A 5 5.992 0.106 4.056 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.198 1.007 3.451 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.058 0.853 4.698 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.702 2.276 3.687 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.852 2.231 4.456 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.170 0.472 5.464 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.726 3.198 4.960 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.050 1.438 5.972 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.829 2.800 5.721 1.00 0.00 C ATOM 0 H TRP A 5 5.177 -3.813 2.645 1.00 0.00 H new ATOM 0 HA TRP A 5 5.839 -1.057 1.884 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.769 -1.604 4.377 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.472 -1.864 4.697 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.313 0.779 2.876 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.279 3.136 3.338 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.350 -0.574 5.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.551 4.245 4.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.903 1.132 6.560 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.510 3.540 6.115 1.00 0.00 H new ATOM 74 N HIS A 6 8.286 -1.558 2.045 1.00 0.00 N ATOM 75 CA HIS A 6 9.683 -1.931 1.884 1.00 0.00 C ATOM 76 C HIS A 6 10.546 -1.013 2.745 1.00 0.00 C ATOM 77 O HIS A 6 11.145 -1.448 3.726 1.00 0.00 O ATOM 78 CB HIS A 6 10.108 -1.799 0.419 1.00 0.00 C ATOM 79 CG HIS A 6 10.002 -3.136 -0.262 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.113 -3.922 -0.528 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.924 -3.841 -0.738 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.684 -5.041 -1.137 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.357 -5.043 -1.290 1.00 0.00 N ATOM 0 H HIS A 6 8.081 -0.585 1.818 1.00 0.00 H new ATOM 0 HA HIS A 6 9.812 -2.968 2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.476 -1.070 -0.089 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.132 -1.430 0.359 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.896 -3.513 -0.691 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.333 -5.841 -1.463 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.784 -5.770 -1.719 1.00 0.00 H new ATOM 91 N ARG A 7 10.565 0.271 2.354 1.00 0.00 N ATOM 92 CA ARG A 7 11.313 1.338 3.051 1.00 0.00 C ATOM 93 C ARG A 7 11.760 2.401 2.034 1.00 0.00 C ATOM 94 O ARG A 7 12.121 2.062 0.907 1.00 0.00 O ATOM 95 CB ARG A 7 12.565 0.830 3.785 1.00 0.00 C ATOM 96 CG ARG A 7 12.217 0.524 5.244 1.00 0.00 C ATOM 97 CD ARG A 7 13.089 -0.629 5.743 1.00 0.00 C ATOM 98 NE ARG A 7 14.509 -0.317 5.563 1.00 0.00 N ATOM 99 CZ ARG A 7 15.473 -1.206 5.840 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.187 -2.405 6.288 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.721 -0.872 5.657 1.00 0.00 N ATOM 0 H ARG A 7 10.056 0.605 1.535 1.00 0.00 H new ATOM 0 HA ARG A 7 10.632 1.749 3.797 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.947 -0.066 3.296 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.355 1.579 3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.377 1.409 5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.163 0.261 5.331 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.883 -0.818 6.797 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.840 -1.541 5.201 1.00 0.00 H new ATOM 0 HE ARG A 7 14.772 0.605 5.216 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.215 -2.677 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.937 -3.065 6.492 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.954 0.057 5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.463 -1.540 5.864 1.00 0.00 H new ATOM 115 N PRO A 8 11.754 3.694 2.410 1.00 0.00 N ATOM 116 CA PRO A 8 12.177 4.774 1.499 1.00 0.00 C ATOM 117 C PRO A 8 13.678 5.031 1.561 1.00 0.00 C ATOM 118 O PRO A 8 14.127 6.161 1.756 1.00 0.00 O ATOM 119 CB PRO A 8 11.409 5.965 2.044 1.00 0.00 C ATOM 120 CG PRO A 8 11.106 5.674 3.512 1.00 0.00 C ATOM 121 CD PRO A 8 11.327 4.175 3.741 1.00 0.00 C ATOM 0 HA PRO A 8 11.979 4.547 0.452 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.996 6.878 1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.487 6.117 1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.756 6.261 4.161 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.080 5.951 3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.088 3.991 4.500 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.416 3.679 4.076 1.00 0.00 H new