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 36:sc= 0.118 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.216 -3.287 -0.932 1.00 0.00 N ATOM 40 CA SER A 4 3.678 -3.589 0.417 1.00 0.00 C ATOM 41 C SER A 4 4.934 -2.799 0.731 1.00 0.00 C ATOM 42 O SER A 4 5.844 -2.683 -0.090 1.00 0.00 O ATOM 43 CB SER A 4 3.967 -5.082 0.573 1.00 0.00 C ATOM 44 OG SER A 4 2.796 -5.823 0.257 1.00 0.00 O ATOM 0 HA SER A 4 2.887 -3.308 1.113 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.786 -5.376 -0.084 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.284 -5.298 1.593 1.00 0.00 H new ATOM 0 HG SER A 4 2.314 -5.378 -0.471 1.00 0.00 H new ATOM 50 N TRP A 5 4.959 -2.246 1.931 1.00 0.00 N ATOM 51 CA TRP A 5 6.083 -1.446 2.371 1.00 0.00 C ATOM 52 C TRP A 5 7.367 -2.265 2.408 1.00 0.00 C ATOM 53 O TRP A 5 7.350 -3.484 2.577 1.00 0.00 O ATOM 54 CB TRP A 5 5.814 -0.885 3.765 1.00 0.00 C ATOM 55 CG TRP A 5 6.451 0.456 3.883 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.018 1.569 3.259 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.627 0.836 4.645 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.855 2.621 3.594 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.864 2.216 4.449 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.499 0.122 5.482 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.936 2.866 5.065 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.577 0.770 6.102 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.796 2.139 5.895 1.00 0.00 C ATOM 0 H TRP A 5 4.211 -2.338 2.618 1.00 0.00 H new ATOM 0 HA TRP A 5 6.206 -0.632 1.657 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.741 -0.808 3.938 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.212 -1.558 4.524 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.160 1.631 2.606 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.741 3.575 3.253 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.339 -0.933 5.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.100 3.921 4.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.243 0.211 6.743 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.628 2.632 6.376 1.00 0.00 H new ATOM 74 N HIS A 6 8.477 -1.559 2.252 1.00 0.00 N ATOM 75 CA HIS A 6 9.792 -2.182 2.269 1.00 0.00 C ATOM 76 C HIS A 6 10.802 -1.218 2.882 1.00 0.00 C ATOM 77 O HIS A 6 11.565 -1.576 3.779 1.00 0.00 O ATOM 78 CB HIS A 6 10.224 -2.538 0.841 1.00 0.00 C ATOM 79 CG HIS A 6 10.086 -4.021 0.617 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.088 -4.917 0.955 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.068 -4.777 0.092 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.655 -6.150 0.632 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.429 -6.121 0.101 1.00 0.00 N ATOM 0 H HIS A 6 8.493 -0.549 2.111 1.00 0.00 H new ATOM 0 HA HIS A 6 9.748 -3.094 2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.612 -1.994 0.121 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.257 -2.232 0.677 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.129 -4.388 -0.273 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.228 -7.053 0.784 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.877 -6.913 -0.227 1.00 0.00 H new ATOM 91 N ARG A 7 10.786 0.017 2.384 1.00 0.00 N ATOM 92 CA ARG A 7 11.692 1.053 2.877 1.00 0.00 C ATOM 93 C ARG A 7 11.518 2.339 2.059 1.00 0.00 C ATOM 94 O ARG A 7 11.050 2.293 0.921 1.00 0.00 O ATOM 95 CB ARG A 7 13.156 0.591 2.789 1.00 0.00 C ATOM 96 CG ARG A 7 13.676 0.275 4.191 1.00 0.00 C ATOM 97 CD ARG A 7 14.735 -0.826 4.111 1.00 0.00 C ATOM 98 NE ARG A 7 15.162 -1.228 5.453 1.00 0.00 N ATOM 99 CZ ARG A 7 15.794 -2.387 5.684 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.072 -3.218 4.707 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.144 -2.693 6.904 1.00 0.00 N ATOM 0 H ARG A 7 10.158 0.324 1.642 1.00 0.00 H new ATOM 0 HA ARG A 7 11.446 1.245 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.232 -0.291 2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.767 1.368 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.102 1.171 4.642 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.854 -0.044 4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.332 -1.687 3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.594 -0.471 3.541 1.00 0.00 H new ATOM 0 HE ARG A 7 14.972 -0.605 6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.806 -2.987 3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.554 -4.095 4.905 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.936 -2.053 7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.625 -3.573 7.091 1.00 0.00 H new ATOM 115 N PRO A 8 11.893 3.500 2.622 1.00 0.00 N ATOM 116 CA PRO A 8 11.767 4.786 1.912 1.00 0.00 C ATOM 117 C PRO A 8 12.927 5.046 0.957 1.00 0.00 C ATOM 118 O PRO A 8 13.619 6.061 1.052 1.00 0.00 O ATOM 119 CB PRO A 8 11.768 5.787 3.053 1.00 0.00 C ATOM 120 CG PRO A 8 12.472 5.126 4.234 1.00 0.00 C ATOM 121 CD PRO A 8 12.460 3.615 3.985 1.00 0.00 C ATOM 0 HA PRO A 8 10.882 4.830 1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.283 6.702 2.761 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.749 6.066 3.320 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.495 5.492 4.325 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.963 5.365 5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.462 3.190 4.041 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.850 3.091 4.720 1.00 0.00 H new