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= -3.12! C(o=-3.1!,f=-5.9!) USER MOD Single : A 67 GLN : amide:sc= -0.025 K(o=-0.025,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.432 3.058 -2.136 1.00 0.00 N ATOM 2 CA HIS A 61 -2.065 2.988 -2.621 1.00 0.00 C ATOM 3 C HIS A 61 -1.139 2.317 -1.587 1.00 0.00 C ATOM 4 O HIS A 61 -1.616 1.683 -0.642 1.00 0.00 O ATOM 5 CB HIS A 61 -1.613 4.349 -3.185 1.00 0.00 C ATOM 6 CG HIS A 61 -0.327 4.282 -3.971 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.697 5.202 -3.928 1.00 0.00 N ATOM 8 CD2 HIS A 61 0.107 3.211 -4.706 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.730 4.693 -4.623 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.424 3.464 -5.068 1.00 0.00 N ATOM 0 HA HIS A 61 -2.001 2.320 -3.480 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.400 4.746 -3.826 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.489 5.051 -2.360 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.676 6.105 -3.455 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.468 2.332 -4.958 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.668 5.199 -4.797 1.00 0.00 H new ATOM 18 N GLY A 62 0.170 2.281 -1.856 1.00 0.00 N ATOM 19 CA GLY A 62 1.088 1.384 -1.173 1.00 0.00 C ATOM 20 C GLY A 62 2.183 0.777 -2.044 1.00 0.00 C ATOM 21 O GLY A 62 2.768 -0.200 -1.595 1.00 0.00 O ATOM 0 H GLY A 62 0.616 2.876 -2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.559 1.928 -0.355 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.512 0.573 -0.727 1.00 0.00 H new ATOM 25 N GLY A 63 2.428 1.238 -3.277 1.00 0.00 N ATOM 26 CA GLY A 63 3.523 0.747 -4.112 1.00 0.00 C ATOM 27 C GLY A 63 3.089 0.635 -5.567 1.00 0.00 C ATOM 28 O GLY A 63 3.560 1.393 -6.406 1.00 0.00 O ATOM 0 H GLY A 63 1.868 1.965 -3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.376 1.421 -4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.853 -0.227 -3.751 1.00 0.00 H new ATOM 32 N GLY A 64 2.184 -0.300 -5.864 1.00 0.00 N ATOM 33 CA GLY A 64 1.687 -0.495 -7.230 1.00 0.00 C ATOM 34 C GLY A 64 0.865 -1.770 -7.430 1.00 0.00 C ATOM 35 O GLY A 64 0.585 -2.147 -8.562 1.00 0.00 O ATOM 0 H GLY A 64 1.779 -0.935 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.075 0.364 -7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.536 -0.515 -7.913 1.00 0.00 H new ATOM 39 N TRP A 65 0.496 -2.459 -6.350 1.00 0.00 N ATOM 40 CA TRP A 65 0.114 -3.873 -6.366 1.00 0.00 C ATOM 41 C TRP A 65 -1.263 -4.048 -5.712 1.00 0.00 C ATOM 42 O TRP A 65 -2.142 -3.207 -5.897 1.00 0.00 O ATOM 43 CB TRP A 65 1.268 -4.654 -5.702 1.00 0.00 C ATOM 44 CG TRP A 65 1.936 -3.971 -4.566 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.313 -3.318 -3.567 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.365 -3.802 -4.347 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.256 -2.654 -2.834 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.542 -2.956 -3.222 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.523 -4.268 -4.997 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.808 -2.567 -2.767 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.804 -3.894 -4.545 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.948 -3.044 -3.433 1.00 0.00 C ATOM 0 H TRP A 65 0.453 -2.042 -5.420 1.00 0.00 H new ATOM 0 HA TRP A 65 -0.015 -4.273 -7.372 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.880 -5.610 -5.350 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.018 -4.874 -6.462 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.250 -3.319 -3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.031 -2.004 -2.080 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.429 -4.920 -5.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.906 -1.909 -1.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.682 -4.262 -5.056 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.933 -2.759 -3.093 1.00 0.00 H new ATOM 63 N GLY A 66 -1.455 -5.098 -4.910 1.00 0.00 N ATOM 64 CA GLY A 66 -2.707 -5.424 -4.224 1.00 0.00 C ATOM 65 C GLY A 66 -3.101 -4.444 -3.113 1.00 0.00 C ATOM 66 O GLY A 66 -3.986 -4.744 -2.322 1.00 0.00 O ATOM 0 H GLY A 66 -0.714 -5.770 -4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.510 -5.460 -4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.622 -6.423 -3.796 1.00 0.00 H new ATOM 70 N GLN A 67 -2.440 -3.287 -3.019 1.00 0.00 N ATOM 71 CA GLN A 67 -2.841 -2.148 -2.250 1.00 0.00 C ATOM 72 C GLN A 67 -3.720 -1.270 -3.161 1.00 0.00 C ATOM 73 O GLN A 67 -4.928 -1.239 -2.947 1.00 0.00 O ATOM 74 CB GLN A 67 -1.567 -1.462 -1.709 1.00 0.00 C ATOM 75 CG GLN A 67 -1.137 -1.937 -0.313 1.00 0.00 C ATOM 76 CD GLN A 67 -2.299 -1.802 0.654 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.749 -2.762 1.258 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.907 -0.634 0.681 1.00 0.00 N ATOM 0 H GLN A 67 -1.562 -3.130 -3.514 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.442 -2.394 -1.374 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.749 -1.638 -2.408 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.734 -0.385 -1.678 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.807 -2.975 -0.357 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.290 -1.348 0.037 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.515 0.157 0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.770 -0.520 1.213 1.00 0.00 H new ATOM 87 N PRO A 68 -3.185 -0.571 -4.184 1.00 0.00 N ATOM 88 CA PRO A 68 -3.991 0.290 -5.048 1.00 0.00 C ATOM 89 C PRO A 68 -4.993 -0.446 -5.944 1.00 0.00 C ATOM 90 O PRO A 68 -5.980 0.180 -6.317 1.00 0.00 O ATOM 91 CB PRO A 68 -2.990 1.058 -5.914 1.00 0.00 C ATOM 92 CG PRO A 68 -1.774 0.142 -5.946 1.00 0.00 C ATOM 93 CD PRO A 68 -1.783 -0.443 -4.548 1.00 0.00 C ATOM 0 HA PRO A 68 -4.611 0.928 -4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.382 1.241 -6.915 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.749 2.030 -5.484 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.864 -0.629 -6.711 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.855 0.691 -6.153 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.283 -1.411 -4.525 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.255 0.205 -3.849 1.00 0.00 H new TER 101 PRO A 68