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 -31:sc= 0.378 USER MOD Single : A 6 HIS : no HD1:sc= -0.299 X(o=-0.3,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.709 -2.534 -0.834 1.00 0.00 N ATOM 40 CA SER A 4 3.442 -3.103 0.292 1.00 0.00 C ATOM 41 C SER A 4 4.655 -2.247 0.604 1.00 0.00 C ATOM 42 O SER A 4 5.267 -1.657 -0.286 1.00 0.00 O ATOM 43 CB SER A 4 3.898 -4.528 -0.019 1.00 0.00 C ATOM 44 OG SER A 4 4.374 -4.587 -1.356 1.00 0.00 O ATOM 0 HA SER A 4 2.775 -3.127 1.154 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.684 -4.830 0.673 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.070 -5.225 0.116 1.00 0.00 H new ATOM 0 HG SER A 4 3.890 -3.935 -1.905 1.00 0.00 H new ATOM 50 N TRP A 5 4.984 -2.171 1.885 1.00 0.00 N ATOM 51 CA TRP A 5 6.112 -1.366 2.312 1.00 0.00 C ATOM 52 C TRP A 5 7.372 -2.207 2.480 1.00 0.00 C ATOM 53 O TRP A 5 7.323 -3.379 2.853 1.00 0.00 O ATOM 54 CB TRP A 5 5.804 -0.674 3.638 1.00 0.00 C ATOM 55 CG TRP A 5 6.508 0.638 3.671 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.160 1.717 2.940 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.676 1.020 4.444 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.044 2.747 3.219 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.999 2.364 4.143 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.479 0.335 5.370 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.083 3.005 4.742 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.569 0.975 5.976 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.873 2.308 5.662 1.00 0.00 C ATOM 0 H TRP A 5 4.491 -2.652 2.637 1.00 0.00 H new ATOM 0 HA TRP A 5 6.286 -0.623 1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.729 -0.528 3.747 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.127 -1.297 4.472 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.330 1.769 2.251 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.996 3.674 2.795 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.255 -0.692 5.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.311 4.032 4.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.178 0.439 6.689 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.716 2.795 6.130 1.00 0.00 H new ATOM 74 N HIS A 6 8.503 -1.569 2.206 1.00 0.00 N ATOM 75 CA HIS A 6 9.804 -2.219 2.328 1.00 0.00 C ATOM 76 C HIS A 6 10.814 -1.237 2.916 1.00 0.00 C ATOM 77 O HIS A 6 11.558 -1.566 3.840 1.00 0.00 O ATOM 78 CB HIS A 6 10.295 -2.706 0.953 1.00 0.00 C ATOM 79 CG HIS A 6 10.543 -4.192 0.994 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.677 -4.769 0.443 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.813 -5.227 1.522 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.597 -6.096 0.652 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.481 -6.429 1.305 1.00 0.00 N ATOM 0 H HIS A 6 8.546 -0.598 1.896 1.00 0.00 H new ATOM 0 HA HIS A 6 9.704 -3.081 2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.553 -2.473 0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.211 -2.183 0.678 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.865 -5.125 2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.345 -6.806 0.330 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.182 -7.363 1.585 1.00 0.00 H new ATOM 91 N ARG A 7 10.821 -0.025 2.372 1.00 0.00 N ATOM 92 CA ARG A 7 11.731 1.013 2.846 1.00 0.00 C ATOM 93 C ARG A 7 11.481 2.321 2.088 1.00 0.00 C ATOM 94 O ARG A 7 10.876 2.315 1.016 1.00 0.00 O ATOM 95 CB ARG A 7 13.190 0.577 2.656 1.00 0.00 C ATOM 96 CG ARG A 7 13.824 0.309 4.024 1.00 0.00 C ATOM 97 CD ARG A 7 15.034 -0.616 3.869 1.00 0.00 C ATOM 98 NE ARG A 7 16.153 -0.136 4.681 1.00 0.00 N ATOM 99 CZ ARG A 7 17.314 -0.801 4.761 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.503 -1.921 4.105 1.00 0.00 N ATOM 101 NH2 ARG A 7 18.274 -0.325 5.504 1.00 0.00 N ATOM 0 H ARG A 7 10.211 0.263 1.607 1.00 0.00 H new ATOM 0 HA ARG A 7 11.546 1.173 3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.235 -0.321 2.040 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.747 1.353 2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.131 1.249 4.482 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.091 -0.146 4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.766 -1.629 4.171 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.331 -0.663 2.821 1.00 0.00 H new ATOM 0 HE ARG A 7 16.046 0.733 5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.759 -2.301 3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.394 -2.412 4.180 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.138 0.546 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.161 -0.823 5.572 1.00 0.00 H new ATOM 115 N PRO A 8 11.938 3.461 2.633 1.00 0.00 N ATOM 116 CA PRO A 8 11.744 4.771 1.982 1.00 0.00 C ATOM 117 C PRO A 8 12.761 5.052 0.878 1.00 0.00 C ATOM 118 O PRO A 8 13.440 6.079 0.880 1.00 0.00 O ATOM 119 CB PRO A 8 11.927 5.737 3.140 1.00 0.00 C ATOM 120 CG PRO A 8 12.771 5.027 4.192 1.00 0.00 C ATOM 121 CD PRO A 8 12.667 3.523 3.922 1.00 0.00 C ATOM 0 HA PRO A 8 10.780 4.842 1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.419 6.650 2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.962 6.028 3.554 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.809 5.356 4.138 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.414 5.263 5.194 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.650 3.057 3.852 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.126 3.008 4.716 1.00 0.00 H new