USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 44 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 61 HIS : no HE2:sc= -3.71! C(o=-3.7!,f=-6!) USER MOD Single : A 67 GLN : amide:sc= 0.764 K(o=0.76,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.486 2.811 -2.083 1.00 0.00 N ATOM 2 CA HIS A 61 -2.127 2.757 -2.606 1.00 0.00 C ATOM 3 C HIS A 61 -1.098 2.279 -1.559 1.00 0.00 C ATOM 4 O HIS A 61 -1.467 1.771 -0.502 1.00 0.00 O ATOM 5 CB HIS A 61 -1.780 4.062 -3.351 1.00 0.00 C ATOM 6 CG HIS A 61 -0.580 3.948 -4.260 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.295 4.963 -4.584 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.080 2.790 -4.793 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.308 4.419 -5.281 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.131 3.094 -5.393 1.00 0.00 N ATOM 0 HA HIS A 61 -2.071 1.974 -3.362 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.642 4.372 -3.941 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.596 4.848 -2.619 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.192 5.948 -4.339 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.545 1.816 -4.753 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.142 4.969 -5.691 1.00 0.00 H new ATOM 18 N GLY A 62 0.191 2.248 -1.916 1.00 0.00 N ATOM 19 CA GLY A 62 1.165 1.425 -1.216 1.00 0.00 C ATOM 20 C GLY A 62 2.297 0.856 -2.062 1.00 0.00 C ATOM 21 O GLY A 62 2.958 -0.041 -1.557 1.00 0.00 O ATOM 0 H GLY A 62 0.578 2.788 -2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.602 2.019 -0.414 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.638 0.595 -0.746 1.00 0.00 H new ATOM 25 N GLY A 63 2.496 1.255 -3.325 1.00 0.00 N ATOM 26 CA GLY A 63 3.597 0.762 -4.150 1.00 0.00 C ATOM 27 C GLY A 63 3.173 0.643 -5.607 1.00 0.00 C ATOM 28 O GLY A 63 3.633 1.414 -6.442 1.00 0.00 O ATOM 0 H GLY A 63 1.896 1.929 -3.800 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.448 1.438 -4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.925 -0.210 -3.782 1.00 0.00 H new ATOM 32 N GLY A 64 2.284 -0.310 -5.903 1.00 0.00 N ATOM 33 CA GLY A 64 1.786 -0.518 -7.263 1.00 0.00 C ATOM 34 C GLY A 64 1.083 -1.860 -7.466 1.00 0.00 C ATOM 35 O GLY A 64 1.035 -2.358 -8.584 1.00 0.00 O ATOM 0 H GLY A 64 1.894 -0.952 -5.213 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.093 0.286 -7.513 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.621 -0.447 -7.960 1.00 0.00 H new ATOM 39 N TRP A 65 0.592 -2.482 -6.393 1.00 0.00 N ATOM 40 CA TRP A 65 0.226 -3.895 -6.347 1.00 0.00 C ATOM 41 C TRP A 65 -1.175 -4.050 -5.738 1.00 0.00 C ATOM 42 O TRP A 65 -2.065 -3.283 -6.083 1.00 0.00 O ATOM 43 CB TRP A 65 1.360 -4.622 -5.604 1.00 0.00 C ATOM 44 CG TRP A 65 1.963 -3.909 -4.449 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.286 -3.176 -3.546 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.375 -3.791 -4.112 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.189 -2.543 -2.739 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.490 -2.915 -3.000 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.567 -4.323 -4.642 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.729 -2.577 -2.437 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.818 -3.994 -4.086 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.902 -3.123 -2.985 1.00 0.00 C ATOM 0 H TRP A 65 0.434 -2.001 -5.507 1.00 0.00 H new ATOM 0 HA TRP A 65 0.138 -4.353 -7.332 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.977 -5.579 -5.251 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.152 -4.840 -6.321 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.211 -3.101 -3.472 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.928 -1.868 -2.021 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.520 -4.993 -5.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.781 -1.905 -1.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.719 -4.413 -4.508 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.864 -2.875 -2.562 1.00 0.00 H new ATOM 63 N GLY A 66 -1.390 -4.998 -4.820 1.00 0.00 N ATOM 64 CA GLY A 66 -2.710 -5.280 -4.257 1.00 0.00 C ATOM 65 C GLY A 66 -3.345 -4.084 -3.539 1.00 0.00 C ATOM 66 O GLY A 66 -4.551 -3.893 -3.637 1.00 0.00 O ATOM 0 H GLY A 66 -0.650 -5.592 -4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.374 -5.606 -5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.626 -6.110 -3.556 1.00 0.00 H new ATOM 70 N GLN A 67 -2.546 -3.254 -2.857 1.00 0.00 N ATOM 71 CA GLN A 67 -2.959 -2.079 -2.124 1.00 0.00 C ATOM 72 C GLN A 67 -3.849 -1.157 -2.979 1.00 0.00 C ATOM 73 O GLN A 67 -4.999 -0.929 -2.619 1.00 0.00 O ATOM 74 CB GLN A 67 -1.678 -1.393 -1.602 1.00 0.00 C ATOM 75 CG GLN A 67 -1.220 -1.882 -0.225 1.00 0.00 C ATOM 76 CD GLN A 67 -2.318 -1.614 0.789 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.881 -2.534 1.362 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.716 -0.363 0.905 1.00 0.00 N ATOM 0 H GLN A 67 -1.538 -3.405 -2.807 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.589 -2.348 -1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.874 -1.557 -2.319 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.849 -0.318 -1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.993 -2.948 -0.261 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.303 -1.371 0.070 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.219 0.378 0.410 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.521 -0.136 1.489 1.00 0.00 H new ATOM 87 N PRO A 68 -3.362 -0.612 -4.106 1.00 0.00 N ATOM 88 CA PRO A 68 -4.166 0.210 -5.006 1.00 0.00 C ATOM 89 C PRO A 68 -5.180 -0.584 -5.854 1.00 0.00 C ATOM 90 O PRO A 68 -5.777 0.010 -6.748 1.00 0.00 O ATOM 91 CB PRO A 68 -3.150 0.955 -5.884 1.00 0.00 C ATOM 92 CG PRO A 68 -1.972 -0.015 -5.931 1.00 0.00 C ATOM 93 CD PRO A 68 -1.975 -0.593 -4.525 1.00 0.00 C ATOM 0 HA PRO A 68 -4.798 0.886 -4.430 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.547 1.159 -6.879 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.867 1.915 -5.451 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.110 -0.786 -6.689 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.035 0.493 -6.160 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.550 -1.597 -4.514 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.372 0.016 -3.851 1.00 0.00 H new TER 101 PRO A 68