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 -24:sc= 0.0483 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.417 -3.029 -0.242 1.00 0.00 N ATOM 40 CA SER A 4 3.520 -3.633 0.498 1.00 0.00 C ATOM 41 C SER A 4 4.572 -2.593 0.846 1.00 0.00 C ATOM 42 O SER A 4 4.970 -1.776 0.016 1.00 0.00 O ATOM 43 CB SER A 4 4.162 -4.776 -0.301 1.00 0.00 C ATOM 44 OG SER A 4 5.135 -4.258 -1.202 1.00 0.00 O ATOM 0 HA SER A 4 3.110 -4.042 1.421 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.628 -5.488 0.380 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.395 -5.319 -0.854 1.00 0.00 H new ATOM 0 HG SER A 4 4.925 -3.323 -1.408 1.00 0.00 H new ATOM 50 N TRP A 5 5.005 -2.633 2.096 1.00 0.00 N ATOM 51 CA TRP A 5 6.005 -1.692 2.577 1.00 0.00 C ATOM 52 C TRP A 5 7.394 -2.321 2.574 1.00 0.00 C ATOM 53 O TRP A 5 7.593 -3.436 3.055 1.00 0.00 O ATOM 54 CB TRP A 5 5.670 -1.243 4.002 1.00 0.00 C ATOM 55 CG TRP A 5 6.023 0.195 4.167 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.293 1.231 3.703 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.181 0.768 4.829 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.931 2.412 4.045 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.102 2.176 4.742 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.280 0.202 5.492 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.088 2.996 5.298 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.270 1.020 6.051 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.175 2.415 5.956 1.00 0.00 C ATOM 0 H TRP A 5 4.682 -3.303 2.793 1.00 0.00 H new ATOM 0 HA TRP A 5 6.000 -0.833 1.906 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.609 -1.393 4.202 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.219 -1.848 4.724 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.365 1.152 3.156 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.580 3.341 3.812 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.363 -0.872 5.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.010 4.070 5.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.112 0.573 6.558 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.941 3.040 6.391 1.00 0.00 H new ATOM 74 N HIS A 6 8.353 -1.576 2.037 1.00 0.00 N ATOM 75 CA HIS A 6 9.734 -2.043 1.981 1.00 0.00 C ATOM 76 C HIS A 6 10.617 -1.099 2.794 1.00 0.00 C ATOM 77 O HIS A 6 11.222 -1.494 3.790 1.00 0.00 O ATOM 78 CB HIS A 6 10.228 -2.086 0.524 1.00 0.00 C ATOM 79 CG HIS A 6 10.649 -3.487 0.162 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.980 -3.841 -0.001 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.925 -4.630 -0.070 1.00 0.00 C ATOM 82 CE1 HIS A 6 12.014 -5.149 -0.316 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.790 -5.678 -0.372 1.00 0.00 N ATOM 0 H HIS A 6 8.202 -0.650 1.636 1.00 0.00 H new ATOM 0 HA HIS A 6 9.786 -3.049 2.397 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.437 -1.751 -0.147 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.066 -1.401 0.395 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.849 -4.705 -0.025 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.922 -5.704 -0.501 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.542 -6.643 -0.589 1.00 0.00 H new ATOM 91 N ARG A 7 10.656 0.159 2.350 1.00 0.00 N ATOM 92 CA ARG A 7 11.437 1.219 3.010 1.00 0.00 C ATOM 93 C ARG A 7 11.681 2.367 2.019 1.00 0.00 C ATOM 94 O ARG A 7 11.814 2.129 0.819 1.00 0.00 O ATOM 95 CB ARG A 7 12.801 0.718 3.518 1.00 0.00 C ATOM 96 CG ARG A 7 12.717 0.421 5.018 1.00 0.00 C ATOM 97 CD ARG A 7 13.589 -0.791 5.351 1.00 0.00 C ATOM 98 NE ARG A 7 14.932 -0.366 5.751 1.00 0.00 N ATOM 99 CZ ARG A 7 15.975 -1.208 5.759 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.837 -2.465 5.411 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.150 -0.769 6.122 1.00 0.00 N ATOM 0 H ARG A 7 10.149 0.476 1.524 1.00 0.00 H new ATOM 0 HA ARG A 7 10.857 1.555 3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.094 -0.181 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.568 1.469 3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.048 1.288 5.590 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.683 0.227 5.303 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.129 -1.366 6.155 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.653 -1.449 4.484 1.00 0.00 H new ATOM 0 HE ARG A 7 15.079 0.603 6.033 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.923 -2.818 5.127 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.644 -3.089 5.424 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.268 0.206 6.396 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.950 -1.402 6.132 1.00 0.00 H new ATOM 115 N PRO A 8 11.745 3.622 2.497 1.00 0.00 N ATOM 116 CA PRO A 8 11.978 4.780 1.616 1.00 0.00 C ATOM 117 C PRO A 8 13.459 5.044 1.375 1.00 0.00 C ATOM 118 O PRO A 8 13.954 6.153 1.579 1.00 0.00 O ATOM 119 CB PRO A 8 11.352 5.912 2.411 1.00 0.00 C ATOM 120 CG PRO A 8 11.353 5.491 3.878 1.00 0.00 C ATOM 121 CD PRO A 8 11.588 3.977 3.924 1.00 0.00 C ATOM 0 HA PRO A 8 11.562 4.642 0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.916 6.835 2.276 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.336 6.107 2.068 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.134 6.017 4.427 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.404 5.746 4.350 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.476 3.724 4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.749 3.452 4.381 1.00 0.00 H new