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 -29:sc= 0.437 USER MOD Single : A 6 HIS : no HD1:sc= -0.0768 X(o=-0.077,f=0.0057) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.555 -2.932 -0.635 1.00 0.00 N ATOM 40 CA SER A 4 3.352 -3.414 0.489 1.00 0.00 C ATOM 41 C SER A 4 4.479 -2.440 0.796 1.00 0.00 C ATOM 42 O SER A 4 4.903 -1.663 -0.059 1.00 0.00 O ATOM 43 CB SER A 4 3.945 -4.789 0.180 1.00 0.00 C ATOM 44 OG SER A 4 4.355 -4.828 -1.180 1.00 0.00 O ATOM 0 HA SER A 4 2.696 -3.494 1.356 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.794 -4.987 0.834 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.207 -5.568 0.372 1.00 0.00 H new ATOM 0 HG SER A 4 3.796 -4.220 -1.708 1.00 0.00 H new ATOM 50 N TRP A 5 4.951 -2.485 2.036 1.00 0.00 N ATOM 51 CA TRP A 5 6.019 -1.599 2.467 1.00 0.00 C ATOM 52 C TRP A 5 7.364 -2.317 2.453 1.00 0.00 C ATOM 53 O TRP A 5 7.450 -3.519 2.704 1.00 0.00 O ATOM 54 CB TRP A 5 5.742 -1.096 3.883 1.00 0.00 C ATOM 55 CG TRP A 5 6.259 0.294 4.031 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.688 1.395 3.496 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.439 0.746 4.746 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.445 2.501 3.843 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.538 2.150 4.615 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.423 0.077 5.490 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.581 2.865 5.206 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.471 0.789 6.085 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.552 2.182 5.945 1.00 0.00 C ATOM 0 H TRP A 5 4.611 -3.123 2.756 1.00 0.00 H new ATOM 0 HA TRP A 5 6.057 -0.759 1.773 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.671 -1.120 4.085 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.218 -1.751 4.612 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.790 1.410 2.897 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.224 3.457 3.564 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.371 -0.996 5.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.638 3.938 5.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.222 0.262 6.655 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.363 2.726 6.407 1.00 0.00 H new ATOM 74 N HIS A 6 8.410 -1.555 2.162 1.00 0.00 N ATOM 75 CA HIS A 6 9.761 -2.099 2.118 1.00 0.00 C ATOM 76 C HIS A 6 10.717 -1.149 2.832 1.00 0.00 C ATOM 77 O HIS A 6 11.423 -1.533 3.766 1.00 0.00 O ATOM 78 CB HIS A 6 10.213 -2.274 0.665 1.00 0.00 C ATOM 79 CG HIS A 6 10.045 -3.711 0.244 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.097 -4.462 -0.256 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.954 -4.544 0.243 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.621 -5.689 -0.535 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.320 -5.793 -0.250 1.00 0.00 N ATOM 0 H HIS A 6 8.349 -0.559 1.953 1.00 0.00 H new ATOM 0 HA HIS A 6 9.767 -3.070 2.614 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.629 -1.624 0.013 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.256 -1.975 0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.963 -4.272 0.574 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.218 -6.492 -0.940 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.723 -6.612 -0.368 1.00 0.00 H new ATOM 91 N ARG A 7 10.720 0.102 2.375 1.00 0.00 N ATOM 92 CA ARG A 7 11.578 1.144 2.953 1.00 0.00 C ATOM 93 C ARG A 7 11.595 2.372 2.033 1.00 0.00 C ATOM 94 O ARG A 7 11.394 2.246 0.825 1.00 0.00 O ATOM 95 CB ARG A 7 13.022 0.646 3.141 1.00 0.00 C ATOM 96 CG ARG A 7 13.266 0.314 4.616 1.00 0.00 C ATOM 97 CD ARG A 7 14.195 -0.895 4.722 1.00 0.00 C ATOM 98 NE ARG A 7 15.570 -0.521 4.383 1.00 0.00 N ATOM 99 CZ ARG A 7 16.540 -1.435 4.229 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.297 -2.715 4.380 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.746 -1.042 3.923 1.00 0.00 N ATOM 0 H ARG A 7 10.136 0.423 1.603 1.00 0.00 H new ATOM 0 HA ARG A 7 11.169 1.405 3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.195 -0.237 2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.726 1.409 2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.708 1.171 5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.319 0.103 5.113 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.161 -1.298 5.734 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.852 -1.684 4.053 1.00 0.00 H new ATOM 0 HE ARG A 7 15.797 0.466 4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.357 -3.031 4.619 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.048 -3.394 4.259 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.944 -0.049 3.803 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.491 -1.728 3.804 1.00 0.00 H new ATOM 115 N PRO A 8 11.837 3.573 2.584 1.00 0.00 N ATOM 116 CA PRO A 8 11.876 4.805 1.778 1.00 0.00 C ATOM 117 C PRO A 8 13.238 5.032 1.133 1.00 0.00 C ATOM 118 O PRO A 8 13.877 6.066 1.328 1.00 0.00 O ATOM 119 CB PRO A 8 11.578 5.877 2.811 1.00 0.00 C ATOM 120 CG PRO A 8 11.973 5.312 4.173 1.00 0.00 C ATOM 121 CD PRO A 8 12.082 3.791 4.027 1.00 0.00 C ATOM 0 HA PRO A 8 11.178 4.786 0.941 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.138 6.787 2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.521 6.143 2.796 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.922 5.734 4.503 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.230 5.572 4.926 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.064 3.427 4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.347 3.273 4.643 1.00 0.00 H new