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 14:sc= 0.747 USER MOD Single : A 6 HIS : no HD1:sc= -0.468 X(o=-0.47,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.546 -2.300 -0.813 1.00 0.00 N ATOM 40 CA SER A 4 3.265 -2.861 0.327 1.00 0.00 C ATOM 41 C SER A 4 4.502 -2.033 0.631 1.00 0.00 C ATOM 42 O SER A 4 5.033 -1.335 -0.234 1.00 0.00 O ATOM 43 CB SER A 4 3.684 -4.304 0.045 1.00 0.00 C ATOM 44 OG SER A 4 2.772 -4.885 -0.877 1.00 0.00 O ATOM 0 HA SER A 4 2.595 -2.845 1.187 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.695 -4.329 -0.361 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.698 -4.878 0.971 1.00 0.00 H new ATOM 0 HG SER A 4 2.230 -4.180 -1.289 1.00 0.00 H new ATOM 50 N TRP A 5 4.948 -2.109 1.877 1.00 0.00 N ATOM 51 CA TRP A 5 6.116 -1.354 2.303 1.00 0.00 C ATOM 52 C TRP A 5 7.375 -2.211 2.244 1.00 0.00 C ATOM 53 O TRP A 5 7.321 -3.422 2.037 1.00 0.00 O ATOM 54 CB TRP A 5 5.925 -0.850 3.733 1.00 0.00 C ATOM 55 CG TRP A 5 6.624 0.457 3.892 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.216 1.623 3.348 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.845 0.746 4.625 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.113 2.617 3.703 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.135 2.123 4.492 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.717 -0.048 5.386 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.258 2.693 5.096 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.845 0.520 5.994 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.117 1.887 5.850 1.00 0.00 C ATOM 0 H TRP A 5 4.522 -2.682 2.605 1.00 0.00 H new ATOM 0 HA TRP A 5 6.231 -0.509 1.624 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.863 -0.737 3.952 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.321 -1.576 4.443 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.336 1.759 2.737 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.030 3.593 3.418 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.518 -1.103 5.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.461 3.748 4.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.509 -0.100 6.578 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.989 2.318 6.321 1.00 0.00 H new ATOM 74 N HIS A 6 8.511 -1.550 2.434 1.00 0.00 N ATOM 75 CA HIS A 6 9.802 -2.222 2.411 1.00 0.00 C ATOM 76 C HIS A 6 10.885 -1.265 2.898 1.00 0.00 C ATOM 77 O HIS A 6 11.745 -1.630 3.697 1.00 0.00 O ATOM 78 CB HIS A 6 10.130 -2.694 0.985 1.00 0.00 C ATOM 79 CG HIS A 6 10.427 -4.169 0.993 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.331 -4.751 0.117 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.943 -5.192 1.767 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.361 -6.070 0.385 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.533 -6.392 1.382 1.00 0.00 N ATOM 0 H HIS A 6 8.563 -0.546 2.606 1.00 0.00 H new ATOM 0 HA HIS A 6 9.761 -3.090 3.069 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.291 -2.486 0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.987 -2.143 0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.214 -5.083 2.556 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.980 -6.781 -0.142 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.368 -7.318 1.776 1.00 0.00 H new ATOM 91 N ARG A 7 10.819 -0.031 2.406 1.00 0.00 N ATOM 92 CA ARG A 7 11.787 0.992 2.793 1.00 0.00 C ATOM 93 C ARG A 7 11.478 2.309 2.075 1.00 0.00 C ATOM 94 O ARG A 7 10.822 2.311 1.033 1.00 0.00 O ATOM 95 CB ARG A 7 13.216 0.546 2.445 1.00 0.00 C ATOM 96 CG ARG A 7 13.979 0.222 3.731 1.00 0.00 C ATOM 97 CD ARG A 7 15.100 -0.774 3.429 1.00 0.00 C ATOM 98 NE ARG A 7 16.232 -0.570 4.337 1.00 0.00 N ATOM 99 CZ ARG A 7 16.191 -0.950 5.622 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.126 -1.523 6.129 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.231 -0.744 6.384 1.00 0.00 N ATOM 0 H ARG A 7 10.111 0.284 1.743 1.00 0.00 H new ATOM 0 HA ARG A 7 11.714 1.139 3.871 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.187 -0.330 1.797 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.730 1.334 1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.395 1.134 4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.299 -0.196 4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.725 -1.793 3.530 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.430 -0.656 2.397 1.00 0.00 H new ATOM 0 HE ARG A 7 17.078 -0.125 3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.308 -1.687 5.543 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.116 -1.804 7.109 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.064 -0.298 6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.210 -1.029 7.363 1.00 0.00 H new ATOM 115 N PRO A 8 11.947 3.446 2.615 1.00 0.00 N ATOM 116 CA PRO A 8 11.706 4.760 1.996 1.00 0.00 C ATOM 117 C PRO A 8 12.690 5.061 0.872 1.00 0.00 C ATOM 118 O PRO A 8 13.413 6.057 0.900 1.00 0.00 O ATOM 119 CB PRO A 8 11.905 5.710 3.164 1.00 0.00 C ATOM 120 CG PRO A 8 12.798 5.000 4.176 1.00 0.00 C ATOM 121 CD PRO A 8 12.741 3.501 3.865 1.00 0.00 C ATOM 0 HA PRO A 8 10.726 4.832 1.525 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.366 6.639 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.947 5.973 3.614 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.822 5.367 4.108 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.456 5.194 5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.737 3.080 3.729 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.265 2.940 4.670 1.00 0.00 H new