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 -25:sc= 0.545 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.407 -4.206 -0.487 1.00 0.00 N ATOM 40 CA SER A 4 4.083 -4.413 0.792 1.00 0.00 C ATOM 41 C SER A 4 5.077 -3.293 1.056 1.00 0.00 C ATOM 42 O SER A 4 5.697 -2.755 0.138 1.00 0.00 O ATOM 43 CB SER A 4 4.822 -5.752 0.799 1.00 0.00 C ATOM 44 OG SER A 4 5.383 -5.987 -0.486 1.00 0.00 O ATOM 0 HA SER A 4 3.325 -4.416 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.607 -5.743 1.555 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.136 -6.557 1.062 1.00 0.00 H new ATOM 0 HG SER A 4 4.871 -5.495 -1.161 1.00 0.00 H new ATOM 50 N TRP A 5 5.211 -2.946 2.330 1.00 0.00 N ATOM 51 CA TRP A 5 6.122 -1.885 2.734 1.00 0.00 C ATOM 52 C TRP A 5 7.572 -2.332 2.569 1.00 0.00 C ATOM 53 O TRP A 5 7.969 -3.401 3.032 1.00 0.00 O ATOM 54 CB TRP A 5 5.859 -1.507 4.189 1.00 0.00 C ATOM 55 CG TRP A 5 6.047 -0.033 4.369 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.287 0.928 3.794 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.046 0.657 5.163 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.760 2.168 4.192 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.846 2.051 5.039 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.095 0.207 5.973 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.665 2.968 5.701 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.922 1.123 6.643 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.706 2.501 6.508 1.00 0.00 C ATOM 0 H TRP A 5 4.702 -3.383 3.098 1.00 0.00 H new ATOM 0 HA TRP A 5 5.952 -1.017 2.097 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.845 -1.791 4.471 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.537 -2.053 4.845 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.450 0.757 3.134 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.357 3.057 3.897 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.270 -0.853 6.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.495 4.029 5.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.728 0.764 7.265 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.343 3.201 7.027 1.00 0.00 H new ATOM 74 N HIS A 6 8.347 -1.496 1.886 1.00 0.00 N ATOM 75 CA HIS A 6 9.757 -1.797 1.630 1.00 0.00 C ATOM 76 C HIS A 6 10.685 -0.755 2.271 1.00 0.00 C ATOM 77 O HIS A 6 11.887 -0.989 2.392 1.00 0.00 O ATOM 78 CB HIS A 6 10.012 -1.823 0.115 1.00 0.00 C ATOM 79 CG HIS A 6 10.344 -3.223 -0.332 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.576 -3.551 -0.879 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.617 -4.387 -0.320 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.553 -4.864 -1.172 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.382 -5.423 -0.851 1.00 0.00 N ATOM 0 H HIS A 6 8.027 -0.608 1.500 1.00 0.00 H new ATOM 0 HA HIS A 6 9.973 -2.770 2.072 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.131 -1.463 -0.416 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.832 -1.149 -0.135 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.605 -4.485 0.046 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.380 -5.401 -1.613 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.108 -6.398 -0.969 1.00 0.00 H new ATOM 91 N ARG A 7 10.117 0.398 2.658 1.00 0.00 N ATOM 92 CA ARG A 7 10.885 1.499 3.272 1.00 0.00 C ATOM 93 C ARG A 7 11.526 2.361 2.187 1.00 0.00 C ATOM 94 O ARG A 7 11.893 1.852 1.129 1.00 0.00 O ATOM 95 CB ARG A 7 12.006 1.008 4.209 1.00 0.00 C ATOM 96 CG ARG A 7 11.470 -0.062 5.158 1.00 0.00 C ATOM 97 CD ARG A 7 12.515 -1.169 5.342 1.00 0.00 C ATOM 98 NE ARG A 7 12.140 -2.362 4.580 1.00 0.00 N ATOM 99 CZ ARG A 7 11.193 -3.212 5.006 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.554 -3.008 6.134 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.902 -4.260 4.285 1.00 0.00 N ATOM 0 H ARG A 7 9.121 0.595 2.557 1.00 0.00 H new ATOM 0 HA ARG A 7 10.169 2.070 3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.830 0.603 3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.404 1.846 4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.227 0.384 6.122 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.547 -0.484 4.760 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.492 -0.813 5.014 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.606 -1.419 6.399 1.00 0.00 H new ATOM 0 HE ARG A 7 12.614 -2.553 3.697 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.774 -2.191 6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.837 -3.666 6.440 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.393 -4.427 3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.184 -4.912 4.600 1.00 0.00 H new ATOM 115 N PRO A 8 11.689 3.671 2.431 1.00 0.00 N ATOM 116 CA PRO A 8 12.315 4.570 1.448 1.00 0.00 C ATOM 117 C PRO A 8 13.840 4.536 1.507 1.00 0.00 C ATOM 118 O PRO A 8 14.499 5.572 1.601 1.00 0.00 O ATOM 119 CB PRO A 8 11.791 5.931 1.870 1.00 0.00 C ATOM 120 CG PRO A 8 11.421 5.832 3.347 1.00 0.00 C ATOM 121 CD PRO A 8 11.259 4.345 3.681 1.00 0.00 C ATOM 0 HA PRO A 8 12.076 4.295 0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.547 6.700 1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.923 6.211 1.274 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.196 6.282 3.968 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.497 6.373 3.548 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.877 4.053 4.530 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.229 4.099 3.938 1.00 0.00 H new