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= -0.203 K(o=-0.2,f=-3.1!) USER MOD Single : A 67 GLN : amide:sc= -0.452 X(o=-0.45,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.387 2.631 -2.087 1.00 0.00 N ATOM 2 CA HIS A 61 -2.064 2.790 -2.657 1.00 0.00 C ATOM 3 C HIS A 61 -0.904 2.617 -1.675 1.00 0.00 C ATOM 4 O HIS A 61 -0.810 3.310 -0.667 1.00 0.00 O ATOM 5 CB HIS A 61 -1.955 4.137 -3.380 1.00 0.00 C ATOM 6 CG HIS A 61 -0.601 4.282 -4.026 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.306 5.292 -3.797 1.00 0.00 N ATOM 8 CD2 HIS A 61 0.040 3.301 -4.733 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.471 4.922 -4.356 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.358 3.705 -4.910 1.00 0.00 N ATOM 0 HA HIS A 61 -1.959 1.967 -3.364 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.736 4.214 -4.137 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.116 4.950 -2.672 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.127 6.162 -3.295 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.399 2.380 -5.089 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.371 5.520 -4.359 1.00 0.00 H new ATOM 18 N GLY A 62 0.015 1.721 -2.041 1.00 0.00 N ATOM 19 CA GLY A 62 1.154 1.339 -1.237 1.00 0.00 C ATOM 20 C GLY A 62 2.354 0.909 -2.063 1.00 0.00 C ATOM 21 O GLY A 62 3.082 0.052 -1.584 1.00 0.00 O ATOM 0 H GLY A 62 -0.024 1.232 -2.935 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.440 2.178 -0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.866 0.522 -0.575 1.00 0.00 H new ATOM 25 N GLY A 63 2.515 1.369 -3.307 1.00 0.00 N ATOM 26 CA GLY A 63 3.597 0.942 -4.186 1.00 0.00 C ATOM 27 C GLY A 63 3.076 0.778 -5.605 1.00 0.00 C ATOM 28 O GLY A 63 3.345 1.617 -6.457 1.00 0.00 O ATOM 0 H GLY A 63 1.890 2.054 -3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.403 1.675 -4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.015 -0.000 -3.832 1.00 0.00 H new ATOM 32 N GLY A 64 2.308 -0.285 -5.861 1.00 0.00 N ATOM 33 CA GLY A 64 1.802 -0.550 -7.209 1.00 0.00 C ATOM 34 C GLY A 64 1.169 -1.926 -7.378 1.00 0.00 C ATOM 35 O GLY A 64 1.186 -2.470 -8.476 1.00 0.00 O ATOM 0 H GLY A 64 2.026 -0.970 -5.159 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.065 0.211 -7.464 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.623 -0.450 -7.919 1.00 0.00 H new ATOM 39 N TRP A 65 0.663 -2.522 -6.298 1.00 0.00 N ATOM 40 CA TRP A 65 0.264 -3.926 -6.239 1.00 0.00 C ATOM 41 C TRP A 65 -1.167 -4.011 -5.708 1.00 0.00 C ATOM 42 O TRP A 65 -1.966 -3.132 -5.997 1.00 0.00 O ATOM 43 CB TRP A 65 1.319 -4.670 -5.405 1.00 0.00 C ATOM 44 CG TRP A 65 1.915 -3.911 -4.279 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.244 -3.188 -3.365 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.326 -3.752 -3.980 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.151 -2.486 -2.616 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.456 -2.836 -2.905 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.502 -4.287 -4.535 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.713 -2.461 -2.405 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.769 -3.919 -4.045 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.874 -3.006 -2.980 1.00 0.00 C ATOM 0 H TRP A 65 0.516 -2.028 -5.418 1.00 0.00 H new ATOM 0 HA TRP A 65 0.237 -4.410 -7.215 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.864 -5.576 -5.005 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.123 -4.984 -6.070 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.171 -3.165 -3.242 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.892 -1.784 -1.923 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.432 -4.992 -5.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.787 -1.760 -1.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.661 -4.338 -4.487 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.846 -2.724 -2.604 1.00 0.00 H new ATOM 63 N GLY A 66 -1.503 -5.024 -4.911 1.00 0.00 N ATOM 64 CA GLY A 66 -2.857 -5.253 -4.400 1.00 0.00 C ATOM 65 C GLY A 66 -3.308 -4.263 -3.318 1.00 0.00 C ATOM 66 O GLY A 66 -4.307 -4.518 -2.658 1.00 0.00 O ATOM 0 H GLY A 66 -0.830 -5.723 -4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.558 -5.205 -5.233 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.912 -6.263 -3.995 1.00 0.00 H new ATOM 70 N GLN A 67 -2.569 -3.172 -3.088 1.00 0.00 N ATOM 71 CA GLN A 67 -2.978 -2.094 -2.201 1.00 0.00 C ATOM 72 C GLN A 67 -3.900 -1.151 -2.996 1.00 0.00 C ATOM 73 O GLN A 67 -5.074 -1.001 -2.657 1.00 0.00 O ATOM 74 CB GLN A 67 -1.722 -1.362 -1.658 1.00 0.00 C ATOM 75 CG GLN A 67 -1.161 -1.801 -0.314 1.00 0.00 C ATOM 76 CD GLN A 67 -2.270 -2.085 0.672 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.500 -3.210 1.085 1.00 0.00 O ATOM 78 NE2 GLN A 67 -3.059 -1.068 0.924 1.00 0.00 N ATOM 0 H GLN A 67 -1.659 -3.017 -3.522 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.525 -2.475 -1.338 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.930 -1.465 -2.399 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.959 -0.300 -1.590 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.550 -2.694 -0.446 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.508 -1.023 0.082 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.831 -0.143 0.560 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.901 -1.202 1.484 1.00 0.00 H new ATOM 87 N PRO A 68 -3.395 -0.486 -4.051 1.00 0.00 N ATOM 88 CA PRO A 68 -4.220 0.296 -4.955 1.00 0.00 C ATOM 89 C PRO A 68 -5.170 -0.645 -5.706 1.00 0.00 C ATOM 90 O PRO A 68 -4.934 -1.847 -5.792 1.00 0.00 O ATOM 91 CB PRO A 68 -3.238 1.053 -5.858 1.00 0.00 C ATOM 92 CG PRO A 68 -1.984 0.176 -5.843 1.00 0.00 C ATOM 93 CD PRO A 68 -2.008 -0.429 -4.452 1.00 0.00 C ATOM 0 HA PRO A 68 -4.866 1.018 -4.455 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.632 1.172 -6.867 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -3.032 2.053 -5.476 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.018 -0.590 -6.617 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.080 0.761 -6.013 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.564 -1.425 -4.455 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.428 0.177 -3.756 1.00 0.00 H new TER 101 PRO A 68