USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 25 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 5 GLN : amide:sc= -0.047 X(o=-0.047,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.597 21.717 20.411 1.00 0.00 N ATOM 51 CA GLN A 5 24.894 22.288 19.945 1.00 0.00 C ATOM 52 C GLN A 5 25.063 21.474 18.695 1.00 0.00 C ATOM 53 O GLN A 5 25.209 20.274 18.809 1.00 0.00 O ATOM 54 CB GLN A 5 26.106 21.976 20.823 1.00 0.00 C ATOM 55 CG GLN A 5 26.273 23.042 21.861 1.00 0.00 C ATOM 56 CD GLN A 5 25.184 23.016 22.940 1.00 0.00 C ATOM 57 OE1 GLN A 5 25.351 22.428 23.991 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.058 23.624 22.743 1.00 0.00 N ATOM 0 HA GLN A 5 24.859 23.376 19.893 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.978 21.006 21.303 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.004 21.911 20.208 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.247 22.927 22.336 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.269 24.017 21.374 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.895 24.124 21.869 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.334 23.603 23.462 1.00 0.00 H new ATOM 67 N PRO A 6 25.047 22.067 17.540 1.00 0.00 N ATOM 68 CA PRO A 6 24.996 21.259 16.309 1.00 0.00 C ATOM 69 C PRO A 6 26.360 20.632 16.005 1.00 0.00 C ATOM 70 O PRO A 6 26.643 20.279 14.877 1.00 0.00 O ATOM 71 CB PRO A 6 24.474 22.246 15.258 1.00 0.00 C ATOM 72 CG PRO A 6 24.596 23.694 15.860 1.00 0.00 C ATOM 73 CD PRO A 6 25.077 23.537 17.319 1.00 0.00 C ATOM 0 HA PRO A 6 24.344 20.387 16.363 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.051 22.165 14.337 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.437 22.023 15.005 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.301 24.293 15.284 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.636 24.209 15.824 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.079 23.943 17.457 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.422 24.061 18.016 1.00 0.00 H new ATOM 81 N TRP A 7 27.177 20.539 17.022 1.00 0.00 N ATOM 82 CA TRP A 7 28.531 19.935 16.893 1.00 0.00 C ATOM 83 C TRP A 7 28.645 18.855 17.978 1.00 0.00 C ATOM 84 O TRP A 7 29.675 18.225 18.143 1.00 0.00 O ATOM 85 CB TRP A 7 29.590 21.023 17.121 1.00 0.00 C ATOM 86 CG TRP A 7 29.853 21.345 18.609 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.638 20.615 19.419 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.412 22.396 19.306 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.625 21.286 20.559 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.909 22.390 20.594 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.573 23.393 18.887 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.569 23.412 21.473 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.220 24.419 19.756 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.722 24.434 21.057 1.00 0.00 C ATOM 0 H TRP A 7 26.952 20.867 17.961 1.00 0.00 H new ATOM 0 HA TRP A 7 28.684 19.503 15.904 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.525 20.708 16.658 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.274 21.934 16.613 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.158 19.696 19.192 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.146 20.963 21.374 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.185 23.383 17.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.962 23.412 22.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.557 25.204 19.424 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.456 25.231 21.735 1.00 0.00 H new