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 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.051 -2.104 0.185 1.00 0.00 N ATOM 40 CA SER A 4 3.263 -2.893 0.397 1.00 0.00 C ATOM 41 C SER A 4 4.419 -1.995 0.795 1.00 0.00 C ATOM 42 O SER A 4 4.780 -1.057 0.083 1.00 0.00 O ATOM 43 CB SER A 4 3.637 -3.673 -0.866 1.00 0.00 C ATOM 44 OG SER A 4 4.108 -4.963 -0.498 1.00 0.00 O ATOM 0 HA SER A 4 3.062 -3.600 1.201 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.771 -3.763 -1.522 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.405 -3.138 -1.424 1.00 0.00 H new ATOM 0 HG SER A 4 4.347 -5.466 -1.304 1.00 0.00 H new ATOM 50 N TRP A 5 4.986 -2.287 1.956 1.00 0.00 N ATOM 51 CA TRP A 5 6.093 -1.495 2.462 1.00 0.00 C ATOM 52 C TRP A 5 7.398 -2.281 2.469 1.00 0.00 C ATOM 53 O TRP A 5 7.432 -3.475 2.767 1.00 0.00 O ATOM 54 CB TRP A 5 5.800 -1.019 3.886 1.00 0.00 C ATOM 55 CG TRP A 5 6.333 0.359 4.050 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.786 1.460 3.499 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.510 0.797 4.779 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.553 2.560 3.849 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.630 2.199 4.641 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.472 0.118 5.542 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.676 2.903 5.242 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.522 0.821 6.147 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.626 2.212 5.998 1.00 0.00 C ATOM 0 H TRP A 5 4.701 -3.059 2.559 1.00 0.00 H new ATOM 0 HA TRP A 5 6.204 -0.641 1.794 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.727 -1.033 4.075 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.261 -1.690 4.611 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.897 1.482 2.886 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.349 3.517 3.559 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.403 -0.953 5.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.750 3.974 5.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.257 0.288 6.732 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.439 2.747 6.467 1.00 0.00 H new ATOM 74 N HIS A 6 8.474 -1.568 2.154 1.00 0.00 N ATOM 75 CA HIS A 6 9.807 -2.151 2.133 1.00 0.00 C ATOM 76 C HIS A 6 10.770 -1.200 2.836 1.00 0.00 C ATOM 77 O HIS A 6 11.511 -1.586 3.740 1.00 0.00 O ATOM 78 CB HIS A 6 10.272 -2.371 0.689 1.00 0.00 C ATOM 79 CG HIS A 6 10.123 -3.823 0.321 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.968 -4.802 0.818 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.233 -4.474 -0.496 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.571 -5.980 0.299 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.518 -5.836 -0.508 1.00 0.00 N ATOM 0 H HIS A 6 8.446 -0.578 1.908 1.00 0.00 H new ATOM 0 HA HIS A 6 9.787 -3.114 2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.685 -1.752 0.010 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.312 -2.064 0.581 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.433 -4.001 -1.046 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.047 -6.926 0.510 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.027 -6.567 -1.023 1.00 0.00 H new ATOM 91 N ARG A 7 10.732 0.060 2.403 1.00 0.00 N ATOM 92 CA ARG A 7 11.580 1.110 2.973 1.00 0.00 C ATOM 93 C ARG A 7 11.520 2.353 2.083 1.00 0.00 C ATOM 94 O ARG A 7 11.209 2.252 0.896 1.00 0.00 O ATOM 95 CB ARG A 7 13.045 0.652 3.088 1.00 0.00 C ATOM 96 CG ARG A 7 13.385 0.385 4.554 1.00 0.00 C ATOM 97 CD ARG A 7 14.581 -0.564 4.639 1.00 0.00 C ATOM 98 NE ARG A 7 14.917 -0.847 6.035 1.00 0.00 N ATOM 99 CZ ARG A 7 15.692 -1.882 6.386 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.192 -2.695 5.485 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.954 -2.086 7.649 1.00 0.00 N ATOM 0 H ARG A 7 10.119 0.381 1.654 1.00 0.00 H new ATOM 0 HA ARG A 7 11.208 1.335 3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.202 -0.251 2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.708 1.417 2.684 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.615 1.322 5.061 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.525 -0.051 5.064 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.352 -1.494 4.119 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.440 -0.121 4.135 1.00 0.00 H new ATOM 0 HE ARG A 7 14.549 -0.236 6.765 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.993 -2.545 4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.780 -3.477 5.774 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.570 -1.460 8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.543 -2.871 7.927 1.00 0.00 H new ATOM 115 N PRO A 8 11.828 3.540 2.628 1.00 0.00 N ATOM 116 CA PRO A 8 11.809 4.784 1.836 1.00 0.00 C ATOM 117 C PRO A 8 13.068 4.961 0.993 1.00 0.00 C ATOM 118 O PRO A 8 13.775 5.963 1.099 1.00 0.00 O ATOM 119 CB PRO A 8 11.716 5.853 2.910 1.00 0.00 C ATOM 120 CG PRO A 8 12.273 5.250 4.194 1.00 0.00 C ATOM 121 CD PRO A 8 12.208 3.726 4.047 1.00 0.00 C ATOM 0 HA PRO A 8 10.995 4.808 1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.284 6.738 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.682 6.169 3.050 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.300 5.577 4.358 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.692 5.578 5.056 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.167 3.258 4.272 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.473 3.287 4.722 1.00 0.00 H new