USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=0 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 HD1:sc= -0.377 X(o=-0.38,f=-0.099) USER MOD Single : A 67 GLN : amide:sc= -1.37 X(o=-1.4,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -2.847 3.212 -2.421 1.00 0.00 N ATOM 2 CA HIS A 61 -1.635 3.120 -3.228 1.00 0.00 C ATOM 3 C HIS A 61 -0.378 2.830 -2.416 1.00 0.00 C ATOM 4 O HIS A 61 0.593 3.577 -2.341 1.00 0.00 O ATOM 5 CB HIS A 61 -1.491 4.279 -4.208 1.00 0.00 C ATOM 6 CG HIS A 61 -0.298 4.104 -5.123 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.646 5.058 -5.434 1.00 0.00 N ATOM 8 CD2 HIS A 61 0.145 2.915 -5.638 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.626 4.452 -6.126 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.365 3.143 -6.267 1.00 0.00 N ATOM 0 HA HIS A 61 -1.759 2.233 -3.849 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.398 4.362 -4.807 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.389 5.212 -3.654 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.364 1.965 -5.568 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.502 4.949 -6.515 1.00 0.00 H new ATOM 0 HE2 HIS A 61 1.946 2.452 -6.741 1.00 0.00 H new ATOM 18 N GLY A 62 -0.390 1.615 -1.901 1.00 0.00 N ATOM 19 CA GLY A 62 0.694 1.041 -1.125 1.00 0.00 C ATOM 20 C GLY A 62 1.874 0.559 -1.957 1.00 0.00 C ATOM 21 O GLY A 62 2.490 -0.417 -1.540 1.00 0.00 O ATOM 0 H GLY A 62 -1.180 0.980 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.048 1.785 -0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.306 0.203 -0.546 1.00 0.00 H new ATOM 25 N GLY A 63 2.143 1.137 -3.129 1.00 0.00 N ATOM 26 CA GLY A 63 3.365 0.904 -3.897 1.00 0.00 C ATOM 27 C GLY A 63 3.142 0.366 -5.309 1.00 0.00 C ATOM 28 O GLY A 63 4.066 0.450 -6.111 1.00 0.00 O ATOM 0 H GLY A 63 1.504 1.793 -3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.919 1.840 -3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.992 0.200 -3.350 1.00 0.00 H new ATOM 32 N GLY A 64 1.937 -0.125 -5.638 1.00 0.00 N ATOM 33 CA GLY A 64 1.549 -0.274 -7.052 1.00 0.00 C ATOM 34 C GLY A 64 0.833 -1.573 -7.415 1.00 0.00 C ATOM 35 O GLY A 64 0.650 -1.855 -8.593 1.00 0.00 O ATOM 0 H GLY A 64 1.230 -0.419 -4.965 1.00 0.00 H new ATOM 0 HA2 GLY A 64 0.903 0.562 -7.321 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.447 -0.193 -7.665 1.00 0.00 H new ATOM 39 N TRP A 65 0.455 -2.380 -6.425 1.00 0.00 N ATOM 40 CA TRP A 65 0.138 -3.801 -6.603 1.00 0.00 C ATOM 41 C TRP A 65 -1.202 -4.123 -5.936 1.00 0.00 C ATOM 42 O TRP A 65 -2.215 -3.574 -6.342 1.00 0.00 O ATOM 43 CB TRP A 65 1.342 -4.611 -6.084 1.00 0.00 C ATOM 44 CG TRP A 65 2.053 -3.967 -4.945 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.455 -3.430 -3.866 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.460 -3.610 -4.850 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.366 -2.663 -3.204 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.644 -2.802 -3.697 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.589 -3.863 -5.646 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.898 -2.299 -3.321 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.857 -3.361 -5.294 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.013 -2.585 -4.129 1.00 0.00 C ATOM 0 H TRP A 65 0.358 -2.062 -5.461 1.00 0.00 H new ATOM 0 HA TRP A 65 -0.005 -4.073 -7.649 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.998 -5.598 -5.774 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.047 -4.761 -6.902 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.426 -3.581 -3.574 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.126 -2.050 -2.425 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.483 -4.453 -6.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.006 -1.703 -2.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.712 -3.572 -5.919 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.988 -2.210 -3.856 1.00 0.00 H new ATOM 63 N GLY A 66 -1.230 -4.956 -4.890 1.00 0.00 N ATOM 64 CA GLY A 66 -2.473 -5.381 -4.242 1.00 0.00 C ATOM 65 C GLY A 66 -3.057 -4.361 -3.258 1.00 0.00 C ATOM 66 O GLY A 66 -4.127 -4.595 -2.708 1.00 0.00 O ATOM 0 H GLY A 66 -0.390 -5.354 -4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.216 -5.591 -5.012 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.290 -6.316 -3.712 1.00 0.00 H new ATOM 70 N GLN A 67 -2.354 -3.256 -2.994 1.00 0.00 N ATOM 71 CA GLN A 67 -2.807 -2.178 -2.138 1.00 0.00 C ATOM 72 C GLN A 67 -3.692 -1.186 -2.899 1.00 0.00 C ATOM 73 O GLN A 67 -4.780 -0.883 -2.418 1.00 0.00 O ATOM 74 CB GLN A 67 -1.626 -1.455 -1.490 1.00 0.00 C ATOM 75 CG GLN A 67 -1.016 -2.226 -0.322 1.00 0.00 C ATOM 76 CD GLN A 67 0.040 -3.235 -0.753 1.00 0.00 C ATOM 77 OE1 GLN A 67 -0.246 -4.269 -1.338 1.00 0.00 O ATOM 78 NE2 GLN A 67 1.306 -2.917 -0.562 1.00 0.00 N ATOM 0 H GLN A 67 -1.427 -3.091 -3.386 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.410 -2.626 -1.349 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.857 -1.281 -2.243 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.955 -0.477 -1.139 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.569 -1.519 0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.809 -2.747 0.214 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.547 -2.054 -0.074 1.00 0.00 H new ATOM 0 HE22 GLN A 67 2.044 -3.534 -0.902 1.00 0.00 H new ATOM 87 N PRO A 68 -3.230 -0.582 -4.012 1.00 0.00 N ATOM 88 CA PRO A 68 -4.124 0.196 -4.862 1.00 0.00 C ATOM 89 C PRO A 68 -5.214 -0.722 -5.431 1.00 0.00 C ATOM 90 O PRO A 68 -4.966 -1.906 -5.659 1.00 0.00 O ATOM 91 CB PRO A 68 -3.232 0.786 -5.958 1.00 0.00 C ATOM 92 CG PRO A 68 -2.069 -0.197 -6.045 1.00 0.00 C ATOM 93 CD PRO A 68 -1.915 -0.716 -4.625 1.00 0.00 C ATOM 0 HA PRO A 68 -4.641 0.991 -4.325 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.762 0.864 -6.907 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.891 1.789 -5.700 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.282 -1.006 -6.744 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.159 0.292 -6.392 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.585 -1.755 -4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.167 -0.142 -4.077 1.00 0.00 H new TER 101 PRO A 68